smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NCc2ccc(C(=O)[O-])s2)c(C)[nH+]1 ZINC000706272848 954946659 /nfs/dbraw/zinc/94/66/59/954946659.db2.gz HHYIPADWGMDDDF-UHFFFAOYSA-N 0 2 262.334 3.070 10 0 CGAELN CCOC(=O)c1cc(=O)c2ccc(C(F)(F)F)cc2[nH]1 ZINC000141608582 346109362 /nfs/dbraw/zinc/10/93/62/346109362.db2.gz DJHIRXMZTCSABJ-UHFFFAOYSA-N 0 2 285.221 3.136 10 0 CGAELN O=C(Nc1cc(Cl)c(O)c(Cl)c1)C(F)(F)F ZINC000169004390 346191854 /nfs/dbraw/zinc/19/18/54/346191854.db2.gz BHKOJXBZNPYSDB-UHFFFAOYSA-N 0 2 274.025 3.200 10 0 CGAELN Cc1cccc(-c2[nH+]c(C(=O)[O-])n3ccccc23)c1 ZINC000214843514 346288128 /nfs/dbraw/zinc/28/81/28/346288128.db2.gz VPGBYIIXRPEXIO-UHFFFAOYSA-N 0 2 252.273 3.008 10 0 CGAELN O=S1(=O)NC(CC2CCCC2)=Nc2ccc(Cl)cc21 ZINC000584625144 346697375 /nfs/dbraw/zinc/69/73/75/346697375.db2.gz AEMAGDDVMSWBDF-UHFFFAOYSA-N 0 2 298.795 3.242 10 0 CGAELN CSCCc1c(C)ccc(-c2c[nH][nH]c(=O)c2=O)c1C ZINC000584630496 346698637 /nfs/dbraw/zinc/69/86/37/346698637.db2.gz JDIFGBGNZVAKRT-UHFFFAOYSA-N 0 2 290.388 3.077 10 0 CGAELN Oc1c(Br)ccc(F)c1Br ZINC000060036092 369584253 /nfs/dbraw/zinc/58/42/53/369584253.db2.gz OEWRSPSSAUTKPO-UHFFFAOYSA-N 0 2 269.895 3.056 10 0 CGAELN COc1cc(OC)c2c(O)c(-c3ccccc3)c(=O)oc2c1 ZINC000199201702 376122741 /nfs/dbraw/zinc/12/27/41/376122741.db2.gz VCXLSYIQBKSFGR-UHFFFAOYSA-N 0 2 298.294 3.183 10 0 CGAELN CCc1c(C)cc(I)cc1S ZINC000575705983 377978270 /nfs/dbraw/zinc/97/82/70/377978270.db2.gz NBSOJCZVMGRDFW-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN O=C([O-])c1c[nH+]c2c(Cl)cccc2c1N1CCCC1 ZINC000032500215 304279144 /nfs/dbraw/zinc/27/91/44/304279144.db2.gz LGGLWDVTDKLHHR-UHFFFAOYSA-N 0 2 276.723 3.187 10 0 CGAELN CCC(CC)n1c(=O)c2ccsc2[nH]c1=S ZINC000035698239 172366607 /nfs/dbraw/zinc/36/66/07/172366607.db2.gz IGULRBIMVHDWHR-UHFFFAOYSA-N 0 2 254.380 3.482 10 0 CGAELN O=C(c1cccc(F)c1)c1cc(Cl)ccc1O ZINC000041307688 174516521 /nfs/dbraw/zinc/51/65/21/174516521.db2.gz IQSSADJFGQRTQA-UHFFFAOYSA-N 0 2 250.656 3.416 10 0 CGAELN CCCn1cc(C(=O)O)c(=O)c2ccc(Cl)c(C)c21 ZINC000045928713 175387079 /nfs/dbraw/zinc/38/70/79/175387079.db2.gz ZVWXXOFTDGYHIK-UHFFFAOYSA-N 0 2 279.723 3.072 10 0 CGAELN CCc1[nH+]c2ccccc2n1[C@H]1CCC[C@@H]1C(=O)[O-] ZINC000062808255 522506722 /nfs/dbraw/zinc/50/67/22/522506722.db2.gz UZJCPLFKNTXPCU-JQWIXIFHSA-N 0 2 258.321 3.025 10 0 CGAELN CCc1cnc(NS(=O)(=O)/C=C/c2ccccc2)s1 ZINC000174020111 623353630 /nfs/dbraw/zinc/35/36/30/623353630.db2.gz NEHBDJPTQLFIBU-CMDGGOBGSA-N 0 2 294.401 3.118 10 0 CGAELN CC(C)(C)[C@H]1CCCN(c2ccc(C(=O)[O-])c[nH+]2)C1 ZINC000708463213 977428352 /nfs/dbraw/zinc/42/83/52/977428352.db2.gz ZGEVVJJFHCKIIA-LBPRGKRZSA-N 0 2 262.353 3.042 10 0 CGAELN CC(C)(C)c1[nH+]c2ccc(C(=O)[O-])cc2n1C1CC1 ZINC000082568061 178099387 /nfs/dbraw/zinc/09/93/87/178099387.db2.gz QMDMOUSDBLQXSF-UHFFFAOYSA-N 0 2 258.321 3.367 10 0 CGAELN CCc1cc(C)c(I)c(S)c1 ZINC000575706079 377977655 /nfs/dbraw/zinc/97/76/55/377977655.db2.gz OVFMOOAUCNHJHU-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN COC(=O)C1C(=O)c2ccccc2O[C@@H]1c1ccccc1 ZINC000098179390 392263508 /nfs/dbraw/zinc/26/35/08/392263508.db2.gz YNQAFYIBCZWEFC-MRXNPFEDSA-N 0 2 282.295 3.262 10 0 CGAELN O=c1[nH][nH]c([C@H]2C[C@H]2c2ccccc2)c1Br ZINC000575601291 393202070 /nfs/dbraw/zinc/20/20/70/393202070.db2.gz WGGYGTQXKYVZOQ-IUCAKERBSA-N 0 2 279.137 3.149 10 0 CGAELN O=c1c2sccc2[nH]c(=S)n1CC1CCCC1 ZINC000035698628 172366742 /nfs/dbraw/zinc/36/67/42/172366742.db2.gz FKODQFYCNQLSOB-UHFFFAOYSA-N 0 2 266.391 3.311 10 0 CGAELN CC(C)n1c(=[NH2+])[n-]nc1SC[C@H]1CCC[C@@H](C)C1 ZINC000381015160 336044136 /nfs/dbraw/zinc/04/41/36/336044136.db2.gz NIUPBGIXQDTPEY-MNOVXSKESA-N 0 2 268.430 3.190 10 0 CGAELN CCC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@H](n2cc[nH+]c2)C1 ZINC000062757441 521366526 /nfs/dbraw/zinc/36/65/26/521366526.db2.gz ZQFRNAGUPXFLKB-RWMBFGLXSA-N 0 2 264.369 3.361 10 0 CGAELN CC[C@H](C)[N@H+](Cc1ccccc1)CC(F)(F)C(=O)[O-] ZINC000685955859 567209527 /nfs/dbraw/zinc/20/95/27/567209527.db2.gz FVNLZCYLSNZYFQ-NSHDSACASA-N 0 2 271.307 3.007 10 0 CGAELN CC[C@H](C)[N@@H+](Cc1ccccc1)CC(F)(F)C(=O)[O-] ZINC000685955859 567209534 /nfs/dbraw/zinc/20/95/34/567209534.db2.gz FVNLZCYLSNZYFQ-NSHDSACASA-N 0 2 271.307 3.007 10 0 CGAELN C[C@H]1CC[N@H+](Cc2ccsc2Cl)[C@H](C(=O)[O-])C1 ZINC000687976417 976159955 /nfs/dbraw/zinc/15/99/55/976159955.db2.gz AHNXDSAWXXMKLI-WPRPVWTQSA-N 0 2 273.785 3.087 10 0 CGAELN C[C@H]1CC[N@@H+](Cc2ccsc2Cl)[C@H](C(=O)[O-])C1 ZINC000687976417 976159960 /nfs/dbraw/zinc/15/99/60/976159960.db2.gz AHNXDSAWXXMKLI-WPRPVWTQSA-N 0 2 273.785 3.087 10 0 CGAELN COC(=O)c1ccc(N[C@H](C)c2cccs2)nc1C ZINC000124365507 187134320 /nfs/dbraw/zinc/13/43/20/187134320.db2.gz ZSNJFDJCNYREQS-SNVBAGLBSA-N 0 2 276.361 3.411 10 0 CGAELN Cc1c(Br)ccc2cc(O)c(=O)n(C3CC3)c12 ZINC000584621407 346695812 /nfs/dbraw/zinc/69/58/12/346695812.db2.gz KVBJXKYQBLSGLR-UHFFFAOYSA-N 0 2 294.148 3.113 10 0 CGAELN CCOC(=O)C(CCC(C)C)=C(O)c1ccccc1 ZINC000002048064 368445585 /nfs/dbraw/zinc/44/55/85/368445585.db2.gz NEGHEQTZPWCFSR-CQSZACIVSA-N 0 2 262.349 3.485 10 0 CGAELN S=c1[nH]nc(COc2ccc(Br)cc2)o1 ZINC000012483930 368614920 /nfs/dbraw/zinc/61/49/20/368614920.db2.gz OJHQZKOLVUGFNR-UHFFFAOYSA-N 0 2 287.138 3.074 10 0 CGAELN Cc1ccc([C@H]2CCCC[N@H+]2CCn2cc[nH+]c2)o1 ZINC000131459582 371109106 /nfs/dbraw/zinc/10/91/06/371109106.db2.gz SWQHIQHFIWJPJC-CQSZACIVSA-N 0 2 259.353 3.012 10 0 CGAELN Fc1ccccc1CC[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000137584256 371499094 /nfs/dbraw/zinc/49/90/94/371499094.db2.gz AEIRIVKGUSWWRP-HNNXBMFYSA-N 0 2 299.393 3.197 10 0 CGAELN CCc1cc(S)cc(I)c1C ZINC000575706670 377978166 /nfs/dbraw/zinc/97/81/66/377978166.db2.gz UVAWIPFJCPWIGL-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN CCCCCn1c2ccc(C(=O)[O-])cc2[nH+]c1CC ZINC000037309603 173112723 /nfs/dbraw/zinc/11/27/23/173112723.db2.gz NDWCLBRECVEGHF-UHFFFAOYSA-N 0 2 260.337 3.487 10 0 CGAELN Cc1cc([C@H](C)Nc2[nH+]cccc2C(=O)[O-])c(C)o1 ZINC000044731515 175240379 /nfs/dbraw/zinc/24/03/79/175240379.db2.gz JETALQKSWYDXKD-VIFPVBQESA-N 0 2 260.293 3.163 10 0 CGAELN CC(C)n1c(=[NH2+])[n-]nc1SC[C@@H]1CCC[C@@H](C)C1 ZINC000381015156 336044104 /nfs/dbraw/zinc/04/41/04/336044104.db2.gz NIUPBGIXQDTPEY-GHMZBOCLSA-N 0 2 268.430 3.190 10 0 CGAELN CCCCN(c1cccc(C(=O)[O-])[nH+]1)[C@@H](C)CC ZINC000051067198 520552950 /nfs/dbraw/zinc/55/29/50/520552950.db2.gz MBHOHZHJEIWHKR-NSHDSACASA-N 0 2 250.342 3.185 10 0 CGAELN O=C([O-])c1cccc(Nc2ccc3c(c2)CCC3)[nH+]1 ZINC000051041984 526393691 /nfs/dbraw/zinc/39/36/91/526393691.db2.gz DISXXMNPHIDZCI-UHFFFAOYSA-N 0 2 254.289 3.012 10 0 CGAELN C[C@H](NC(=O)C(F)(F)F)c1cccc(Br)c1 ZINC000049571903 617617697 /nfs/dbraw/zinc/61/76/97/617617697.db2.gz QUPOFXPXMMODPK-LURJTMIESA-N 0 2 296.086 3.189 10 0 CGAELN Cc1cc(C)cc(CNc2ccc(C(=O)[O-])c[nH+]2)c1 ZINC000822074445 978927859 /nfs/dbraw/zinc/92/78/59/978927859.db2.gz GPHAPWLKOIBEDL-UHFFFAOYSA-N 0 2 256.305 3.009 10 0 CGAELN Cc1ccc(Oc2coc3cc(O)cc(O)c3c2=O)cc1 ZINC000000042246 344854129 /nfs/dbraw/zinc/85/41/29/344854129.db2.gz WARFQAGSLJLQCC-UHFFFAOYSA-N 0 2 284.267 3.305 10 0 CGAELN O=C([O-])c1[nH+]c2c(C3CC3)cc(C3CC3)cn2c1Cl ZINC000116587162 345978975 /nfs/dbraw/zinc/97/89/75/345978975.db2.gz LLIYFMHAMGCBIA-UHFFFAOYSA-N 0 2 276.723 3.441 10 0 CGAELN COc1ccccc1C(O)=CC(=O)c1ccccc1 ZINC000004168911 368534923 /nfs/dbraw/zinc/53/49/23/368534923.db2.gz SBPRDYIPEHBDCW-UHFFFAOYSA-N 0 2 254.285 3.151 10 0 CGAELN CCCc1cc(Nc2cccc(C(=O)[O-])c2)nc(CC)[nH+]1 ZINC000070455761 369801518 /nfs/dbraw/zinc/80/15/18/369801518.db2.gz DRBVWUDFSDHPTO-UHFFFAOYSA-N 0 2 285.347 3.433 10 0 CGAELN Oc1c(F)cc(F)c(Br)c1Br ZINC000307109783 374143704 /nfs/dbraw/zinc/14/37/04/374143704.db2.gz NHLIMBWYKFLRGS-UHFFFAOYSA-N 0 2 287.885 3.195 10 0 CGAELN CCOC(=O)c1cc(C(F)(F)F)c(O)cc1Cl ZINC000575701443 377974738 /nfs/dbraw/zinc/97/47/38/377974738.db2.gz ZQDWBNFYGCLPOU-UHFFFAOYSA-N 0 2 268.618 3.241 10 0 CGAELN Cc1[nH+]c2ccccc2n1Cc1ccccc1C(=O)[O-] ZINC000035415316 172189956 /nfs/dbraw/zinc/18/99/56/172189956.db2.gz BDPLBTUDFIKYAZ-UHFFFAOYSA-N 0 2 266.300 3.091 10 0 CGAELN O=C([O-])c1ccc2c(c1)[nH+]c(C1CC1)n2Cc1ccco1 ZINC000037309665 173113092 /nfs/dbraw/zinc/11/30/92/173113092.db2.gz ODUGKBUSVJPPRB-UHFFFAOYSA-N 0 2 282.299 3.253 10 0 CGAELN Cc1cc(O[C@H](C)C(=O)[O-])c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000045928155 175386998 /nfs/dbraw/zinc/38/69/98/175386998.db2.gz XJGJXNKIHOVKFR-MRVPVSSYSA-N 0 2 299.248 3.414 10 0 CGAELN CCC(C)(C)c1nc2cc(C(F)F)cc(O)n2n1 ZINC000725243282 544112102 /nfs/dbraw/zinc/11/21/02/544112102.db2.gz UXJMUFHUBBYEND-UHFFFAOYSA-N 0 2 255.268 3.060 10 0 CGAELN CC(C)n1c(=[NH2+])[n-]nc1SC[C@@H]1CCC[C@H](C)C1 ZINC000381015169 336044066 /nfs/dbraw/zinc/04/40/66/336044066.db2.gz NIUPBGIXQDTPEY-WDEREUQCSA-N 0 2 268.430 3.190 10 0 CGAELN CC(C)(C)c1ccccc1OCc1n[nH]c(=S)o1 ZINC000064871718 369661497 /nfs/dbraw/zinc/66/14/97/369661497.db2.gz XUZBUAAJUDYBOD-UHFFFAOYSA-N 0 2 264.350 3.235 10 0 CGAELN Cc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1 ZINC000070460643 369801288 /nfs/dbraw/zinc/80/12/88/369801288.db2.gz YDBWRPUAUZIFOV-UHFFFAOYSA-N 0 2 293.322 3.056 10 0 CGAELN CCc1c(I)ccc(C)c1S ZINC000575706455 377978033 /nfs/dbraw/zinc/97/80/33/377978033.db2.gz RUKDZSIKSVDDQI-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN CCC(=O)C=C(O)c1ccc2cc(OC)ccc2c1 ZINC000020375854 171171294 /nfs/dbraw/zinc/17/12/94/171171294.db2.gz XUFBSEBGXOWQLK-UHFFFAOYSA-N 0 2 256.301 3.400 10 0 CGAELN C[C@@H]1CCC[C@H](n2c[nH+]c3cc(C(=O)[O-])ccc32)C1 ZINC000036780064 172697386 /nfs/dbraw/zinc/69/73/86/172697386.db2.gz ULGHAUHLILBKFS-PWSUYJOCSA-N 0 2 258.321 3.486 10 0 CGAELN CSC[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1O ZINC000128475901 287312044 /nfs/dbraw/zinc/31/20/44/287312044.db2.gz SYAMJGZERCQOKE-LURJTMIESA-N 0 2 294.203 3.180 10 0 CGAELN CC[C@H](C)Cc1nc2cc(C(F)(F)F)cc(O)n2n1 ZINC000725242978 544111915 /nfs/dbraw/zinc/11/19/15/544111915.db2.gz DEMAJXNJPZQWLU-ZETCQYMHSA-N 0 2 273.258 3.042 10 0 CGAELN O=C([O-])c1[nH+]c(-c2ccc(Cl)cc2)c2ccccn21 ZINC000536959212 330383851 /nfs/dbraw/zinc/38/38/51/330383851.db2.gz PZXRLVYHTHDHAK-UHFFFAOYSA-N 0 2 272.691 3.353 10 0 CGAELN CC[C@@H](Nc1cc[nH+]c(C(=O)[O-])c1)c1ccccc1 ZINC000051629138 522965004 /nfs/dbraw/zinc/96/50/04/522965004.db2.gz HZOOFQNUTCKMTO-CYBMUJFWSA-N 0 2 256.305 3.343 10 0 CGAELN CC[C@@H](C)[N@H+](Cc1ccccc1)CC(F)(F)C(=O)[O-] ZINC000685955858 567209383 /nfs/dbraw/zinc/20/93/83/567209383.db2.gz FVNLZCYLSNZYFQ-LLVKDONJSA-N 0 2 271.307 3.007 10 0 CGAELN CC[C@@H](C)[N@@H+](Cc1ccccc1)CC(F)(F)C(=O)[O-] ZINC000685955858 567209390 /nfs/dbraw/zinc/20/93/90/567209390.db2.gz FVNLZCYLSNZYFQ-LLVKDONJSA-N 0 2 271.307 3.007 10 0 CGAELN Cc1[nH]n(C)c(=O)c1Sc1ccc(Cl)cc1 ZINC000101136888 345912724 /nfs/dbraw/zinc/91/27/24/345912724.db2.gz WMXKMVBWRODWLQ-UHFFFAOYSA-N 0 2 254.742 3.239 10 0 CGAELN Cc1ccccc1[C@@H](C)Nc1[nH+]cccc1C(=O)[O-] ZINC000042316310 541871106 /nfs/dbraw/zinc/87/11/06/541871106.db2.gz SKFSXJKNXQEPPM-LLVKDONJSA-N 0 2 256.305 3.261 10 0 CGAELN O=C([O-])c1c[nH+]c(N2CCCCCC2)c2ccccc12 ZINC000049452813 304277117 /nfs/dbraw/zinc/27/71/17/304277117.db2.gz WRKDSUKIVJXGPK-UHFFFAOYSA-N 0 2 270.332 3.313 10 0 CGAELN Cc1[nH]n(C)c(=O)c1-c1cccc(Cl)c1Cl ZINC000675054990 543311777 /nfs/dbraw/zinc/31/17/77/543311777.db2.gz XKAKAAGDWYQBPV-UHFFFAOYSA-N 0 2 257.120 3.408 10 0 CGAELN CC1=NN(C)C(=O)C1c1cccc(Cl)c1Cl ZINC000675054990 543311779 /nfs/dbraw/zinc/31/17/79/543311779.db2.gz XKAKAAGDWYQBPV-UHFFFAOYSA-N 0 2 257.120 3.408 10 0 CGAELN Cc1ccc(C(=O)[C@H](C)S(=O)(=O)c2ccccc2)cc1 ZINC000006788134 170243885 /nfs/dbraw/zinc/24/38/85/170243885.db2.gz VVQQWMSLYKYIBM-ZDUSSCGKSA-N 0 2 288.368 3.040 10 0 CGAELN CCC[C@H](C)n1c(=O)c2ccsc2[nH]c1=S ZINC000035697952 172365290 /nfs/dbraw/zinc/36/52/90/172365290.db2.gz SJUNKZJULIOBFN-ZETCQYMHSA-N 0 2 254.380 3.482 10 0 CGAELN O=c1c2c3c(sc2[nH]c(=S)n1CC1CCC1)CCC3 ZINC000035698574 172367265 /nfs/dbraw/zinc/36/72/65/172367265.db2.gz NPYYHCSODRJDIA-UHFFFAOYSA-N 0 2 292.429 3.409 10 0 CGAELN CCCc1[nH+]c2cc(C(=O)[O-])ccc2n1Cc1ccco1 ZINC000037309669 173112977 /nfs/dbraw/zinc/11/29/77/173112977.db2.gz CECDKRIUHIJNGP-UHFFFAOYSA-N 0 2 284.315 3.328 10 0 CGAELN Cc1cc(-c2nnc(-c3ccc(F)cc3)[nH]2)ccc1N ZINC000072236730 176345607 /nfs/dbraw/zinc/34/56/07/176345607.db2.gz SUVYDORKXPJJAY-UHFFFAOYSA-N 0 2 268.295 3.168 10 0 CGAELN O=C(NCc1ccccn1)c1ccc(Cl)c(Cl)c1O ZINC000106454197 270049002 /nfs/dbraw/zinc/04/90/02/270049002.db2.gz GNIWLQOHRNNKLH-UHFFFAOYSA-N 0 2 297.141 3.024 10 0 CGAELN CCC(CC)c1[nH+]c2cc(F)c(F)cc2n1CC(=O)[O-] ZINC000055306156 521634866 /nfs/dbraw/zinc/63/48/66/521634866.db2.gz ULGUXJLKTMTBIF-UHFFFAOYSA-N 0 2 282.290 3.303 10 0 CGAELN Cc1[nH+]cn(-c2cc(Cl)ccc2Cl)c1C(=O)[O-] ZINC000082576135 178116561 /nfs/dbraw/zinc/11/65/61/178116561.db2.gz RTVKSZNIMBHMPB-UHFFFAOYSA-N 0 2 271.103 3.186 10 0 CGAELN O/N=c1/cc(-c2ccc(O)cc2)oc2ccccc21 ZINC000100532990 345911560 /nfs/dbraw/zinc/91/15/60/345911560.db2.gz BFHDKJWBNJACHT-SSZFMOIBSA-N 0 2 253.257 3.095 10 0 CGAELN Cc1cc(C)c2c(c1)[nH+]c(C)cc2SCC(=O)[O-] ZINC000053994840 369490934 /nfs/dbraw/zinc/49/09/34/369490934.db2.gz IYVYHAUSDQMVLY-UHFFFAOYSA-N 0 2 261.346 3.337 10 0 CGAELN O=Cc1cc(C(F)F)c(O)cc1OC(F)(F)F ZINC000575669531 377945972 /nfs/dbraw/zinc/94/59/72/377945972.db2.gz AHEDLVAWFZJXIV-UHFFFAOYSA-N 0 2 256.126 3.041 10 0 CGAELN CCCCc1[nH+]c2cc(C)c(C)cc2n1CCC(=O)[O-] ZINC000051848357 521312314 /nfs/dbraw/zinc/31/23/14/521312314.db2.gz BJRQMBZFUNYFMS-UHFFFAOYSA-N 0 2 274.364 3.470 10 0 CGAELN CN(Cc1ccccc1Cl)c1cccc(C(=O)[O-])[nH+]1 ZINC000051043556 523365376 /nfs/dbraw/zinc/36/53/76/523365376.db2.gz CSRPKUHWCQAAQJ-UHFFFAOYSA-N 0 2 276.723 3.070 10 0 CGAELN COc1cccc(Cc2nc(-c3cccs3)n[nH]2)c1 ZINC000054699983 526085343 /nfs/dbraw/zinc/08/53/43/526085343.db2.gz NJLHRXAZWMDTLB-UHFFFAOYSA-N 0 2 271.345 3.133 10 0 CGAELN C[C@@H](c1ccsc1)n1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000061365531 526156483 /nfs/dbraw/zinc/15/64/83/526156483.db2.gz BDTYPEQLRFWUHE-VIFPVBQESA-N 0 2 272.329 3.405 10 0 CGAELN C[C@H](c1ccsc1)n1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000061365532 526163820 /nfs/dbraw/zinc/16/38/20/526163820.db2.gz BDTYPEQLRFWUHE-SECBINFHSA-N 0 2 272.329 3.405 10 0 CGAELN Cc1[nH+]c2cccc(C(=O)[O-])c2n1-c1ccccc1 ZINC000083254339 178371235 /nfs/dbraw/zinc/37/12/35/178371235.db2.gz ZOSFERPSTGZCDE-UHFFFAOYSA-N 0 2 252.273 3.032 10 0 CGAELN Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(Cl)s2)n1 ZINC000113680358 345961351 /nfs/dbraw/zinc/96/13/51/345961351.db2.gz ZTABEYOTBMDDML-UHFFFAOYSA-N 0 2 292.755 3.029 10 0 CGAELN COc1cccc(C(O)=CC(=O)c2cc(C)ccc2O)c1 ZINC000136208736 346090257 /nfs/dbraw/zinc/09/02/57/346090257.db2.gz JDSJXSQXALLUTP-UHFFFAOYSA-N 0 2 284.311 3.165 10 0 CGAELN CC(C)c1[nH+]c(-c2ccc(F)cc2)c(C(=O)[O-])n1C ZINC000144025296 346117246 /nfs/dbraw/zinc/11/72/46/346117246.db2.gz ZOZLYVYTGVNUAE-UHFFFAOYSA-N 0 2 262.284 3.048 10 0 CGAELN Fc1ccc(C[NH+]2CCC(c3ccn[nH]3)CC2)c(F)c1 ZINC000120353691 370760183 /nfs/dbraw/zinc/76/01/83/370760183.db2.gz JWYMAKXIPZNYDF-UHFFFAOYSA-N 0 2 277.318 3.068 10 0 CGAELN O=c1cc(Cc2ccccc2)oc2cc(O)ccc12 ZINC000012343959 368608348 /nfs/dbraw/zinc/60/83/48/368608348.db2.gz BQFDTKDYOCJBGZ-UHFFFAOYSA-N 0 2 252.269 3.089 10 0 in-vivo CGAELN S=c1[nH]nc(COc2cc(Cl)ccc2Cl)o1 ZINC000064871693 369660655 /nfs/dbraw/zinc/66/06/55/369660655.db2.gz QTBIPWWVWXWBHC-UHFFFAOYSA-N 0 2 277.132 3.244 10 0 CGAELN CC(=O)c1cc(C(F)F)c(O)cc1Br ZINC000575685747 377961235 /nfs/dbraw/zinc/96/12/35/377961235.db2.gz NZYYWWCLIRODTA-UHFFFAOYSA-N 0 2 265.053 3.295 10 0 CGAELN CC(C)CCn1c2ccccc2[nH+]c1NCC[NH+](C)C ZINC000005817268 170142975 /nfs/dbraw/zinc/14/29/75/170142975.db2.gz RKIHXNPEZRCWSP-UHFFFAOYSA-N 0 2 274.412 3.056 10 0 CGAELN Cc1sc2[nH]c(=S)n(C(C)(C)C)c(=O)c2c1C ZINC000035697707 172365618 /nfs/dbraw/zinc/36/56/18/172365618.db2.gz SMYFWQNBBTXWML-UHFFFAOYSA-N 0 2 268.407 3.492 10 0 CGAELN CCc1[nH+]c2cc(C(=O)[O-])ccc2n1C1CCCC1 ZINC000037309722 173112883 /nfs/dbraw/zinc/11/28/83/173112883.db2.gz JOQUTCYCNPJBOJ-UHFFFAOYSA-N 0 2 258.321 3.412 10 0 CGAELN O=C([O-])c1ccc(N[C@H]2CCCc3ccccc32)[nH+]c1 ZINC000051633084 416479360 /nfs/dbraw/zinc/47/93/60/416479360.db2.gz SOMFZJQKVWBVHF-AWEZNQCLSA-N 0 2 268.316 3.269 10 0 CGAELN Cc1[nH+]c2c(cccc2C(=O)[O-])n1-c1ccccc1 ZINC000083254280 178371197 /nfs/dbraw/zinc/37/11/97/178371197.db2.gz ZTPPAYLAXGZIEI-UHFFFAOYSA-N 0 2 252.273 3.032 10 0 CGAELN CCCOc1cc(C(=O)[O-])[nH+]c(-c2ccccc2)c1 ZINC000039285795 344958709 /nfs/dbraw/zinc/95/87/09/344958709.db2.gz MNJPMAVJPYWYNF-UHFFFAOYSA-N 0 2 257.289 3.236 10 0 CGAELN COc1c(=O)c2c(C)cc(O)cc2oc1-c1ccc(O)cc1 ZINC000027863517 368877216 /nfs/dbraw/zinc/87/72/16/368877216.db2.gz SEYXIWPZIXLMJT-UHFFFAOYSA-N 0 2 298.294 3.188 10 0 CGAELN Cc1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1 ZINC000008015480 170313415 /nfs/dbraw/zinc/31/34/15/170313415.db2.gz JBWZLEMDCDRONP-UHFFFAOYSA-N 0 2 268.268 3.180 10 0 CGAELN O=C([O-])C[C@@H](c1c[nH+]c2ccccn21)c1ccc(F)cc1 ZINC000035517300 172242858 /nfs/dbraw/zinc/24/28/58/172242858.db2.gz OYPOGUMKFLJOBU-CYBMUJFWSA-N 0 2 284.290 3.080 10 0 CGAELN Nc1cc(C(=O)[O-])[nH+]c2ccc(Oc3ccccc3)cc12 ZINC000040176307 174201748 /nfs/dbraw/zinc/20/17/48/174201748.db2.gz JMVGXQMGTLHAEM-UHFFFAOYSA-N 0 2 280.283 3.308 10 0 CGAELN Cc1c(Cl)cccc1NS(=O)(=O)c1ccccc1O ZINC000071652206 176241499 /nfs/dbraw/zinc/24/14/99/176241499.db2.gz DKAJHVCQLRGFCI-UHFFFAOYSA-N 0 2 297.763 3.155 10 0 CGAELN C[C@H]([NH2+][C@H](c1ccco1)c1ccc(Cl)s1)C(=O)[O-] ZINC000049357648 525599787 /nfs/dbraw/zinc/59/97/87/525599787.db2.gz ZZIRGVRZQRVGGZ-WRWORJQWSA-N 0 2 285.752 3.147 10 0 CGAELN Cc1cccc2c1oc(-c1ccc(O)cc1)c/c2=N/O ZINC000584636069 346700892 /nfs/dbraw/zinc/70/08/92/346700892.db2.gz OEFNRDXGEMIXMY-VKAVYKQESA-N 0 2 267.284 3.404 10 0 CGAELN CC(C)CCn1cc(C(=O)O)c(=O)c2cc(F)c(F)cc21 ZINC000070460704 369801532 /nfs/dbraw/zinc/80/15/32/369801532.db2.gz GDEOJSIGXUVDGQ-UHFFFAOYSA-N 0 2 295.285 3.024 10 0 CGAELN CN(C(=O)c1ccc(Cl)c(Cl)c1O)C1CCC1 ZINC000174495475 373327866 /nfs/dbraw/zinc/32/78/66/373327866.db2.gz AAFSGIUURAKQIF-UHFFFAOYSA-N 0 2 274.147 3.324 10 0 CGAELN CC(=O)c1cc(Br)c(O)cc1C(F)F ZINC000575683787 377958307 /nfs/dbraw/zinc/95/83/07/377958307.db2.gz BEBAKVDDRCXWKA-UHFFFAOYSA-N 0 2 265.053 3.295 10 0 CGAELN CCC(=O)C(C)=C(O)c1cccc(Br)c1 ZINC000232842045 542306604 /nfs/dbraw/zinc/30/66/04/542306604.db2.gz ZARLUUJXVMRKKT-QMMMGPOBSA-N 0 2 269.138 3.247 10 0 CGAELN CC(C)(C(=O)[O-])c1ccc([NH+]2CCCCCC2)cc1 ZINC000020269664 171125774 /nfs/dbraw/zinc/12/57/74/171125774.db2.gz YRXXTTIMQWWUDB-UHFFFAOYSA-N 0 2 261.365 3.429 10 0 CGAELN CC(C)[C@H](C)n1c(=O)c2sccc2[nH]c1=S ZINC000035698391 172366812 /nfs/dbraw/zinc/36/68/12/172366812.db2.gz SANYXSQBPOQSTA-ZETCQYMHSA-N 0 2 254.380 3.338 10 0 CGAELN CCc1[nH+]c2cc(C(=O)[O-])ccc2n1CCC(C)C ZINC000037309589 173112929 /nfs/dbraw/zinc/11/29/29/173112929.db2.gz UGRGLPYUEPAPNW-UHFFFAOYSA-N 0 2 260.337 3.343 10 0 CGAELN CCC(C)(C)[C@@H]1CC[C@@H](C(=O)[O-])[C@H](n2cc[nH+]c2)C1 ZINC000062757442 521362777 /nfs/dbraw/zinc/36/27/77/521362777.db2.gz ZQFRNAGUPXFLKB-JHJVBQTASA-N 0 2 264.369 3.361 10 0 CGAELN CC(C)c1csc(C(C#N)C(=O)[C@@H]2CCCO[C@@H]2C)n1 ZINC000192242188 640360568 /nfs/dbraw/zinc/36/05/68/640360568.db2.gz VADSWPGEMSRPNE-IJLUTSLNSA-N 0 2 292.404 3.258 10 0 CGAELN O=C([O-])c1ccc(N2CCC[C@@H]2C2CCCCC2)[nH+]c1 ZINC000688841856 976194308 /nfs/dbraw/zinc/19/43/08/976194308.db2.gz XAMYZQFVNXHMSA-CQSZACIVSA-N 0 2 274.364 3.329 10 0 CGAELN O=C(NCc1ccoc1)c1ccc(Cl)c(Cl)c1O ZINC000171674763 232268634 /nfs/dbraw/zinc/26/86/34/232268634.db2.gz PYAPUUCAEGIZGJ-UHFFFAOYSA-N 0 2 286.114 3.222 10 0 CGAELN C[C@@H]1CCO[C@@H]1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000130135540 138398879 /nfs/dbraw/zinc/39/88/79/138398879.db2.gz ZVQWCMDCTQAGBC-KBUNVGBDSA-N 0 2 290.146 3.063 10 0 CGAELN CCCCCc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000027524040 368873005 /nfs/dbraw/zinc/87/30/05/368873005.db2.gz KVROBRUTEIRCHI-KBPBESRZSA-N 0 2 279.405 3.208 10 0 CGAELN CCc1c(S)cc(C)cc1I ZINC000575704736 377978411 /nfs/dbraw/zinc/97/84/11/377978411.db2.gz BAXAIHUUVVBBOS-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN O=C([O-])C[C@@H](c1c[nH+]c2ccccn21)c1ccccc1F ZINC000035416260 172190519 /nfs/dbraw/zinc/19/05/19/172190519.db2.gz XFHXEANZJWXAKJ-GFCCVEGCSA-N 0 2 284.290 3.080 10 0 CGAELN CCC(C)(C)n1c(=O)c2sccc2[nH]c1=S ZINC000035698257 172366403 /nfs/dbraw/zinc/36/64/03/172366403.db2.gz CLHUXDIWEIOJHX-UHFFFAOYSA-N 0 2 254.380 3.266 10 0 CGAELN C[C@H](Nc1cccc(C(=O)[O-])[nH+]1)c1cccc(F)c1 ZINC000051043814 525665655 /nfs/dbraw/zinc/66/56/55/525665655.db2.gz FEQZPHDHXYGSMY-VIFPVBQESA-N 0 2 260.268 3.092 10 0 CGAELN Cc1cc(Cl)ccc1Nc1cccc(C(=O)[O-])[nH+]1 ZINC000082571224 178107235 /nfs/dbraw/zinc/10/72/35/178107235.db2.gz WLGMNVBGPIHXKR-UHFFFAOYSA-N 0 2 262.696 3.485 10 0 CGAELN COc1ccc2cc3cccc(C(=O)[O-])c3[nH+]c2c1 ZINC000034153425 344937662 /nfs/dbraw/zinc/93/76/62/344937662.db2.gz XHBVHKZAOKMHDW-UHFFFAOYSA-N 0 2 253.257 3.095 10 0 CGAELN Cc1ccc(OC(=O)c2cc(F)c(O)cc2F)cc1 ZINC000584645030 346703382 /nfs/dbraw/zinc/70/33/82/346703382.db2.gz QJSNTPXYCDRRNT-UHFFFAOYSA-N 0 2 264.227 3.198 10 0 CGAELN O=S1(=O)NC(C2CCCCC2)=Nc2ccc(Cl)cc21 ZINC000584625664 346697022 /nfs/dbraw/zinc/69/70/22/346697022.db2.gz XXDDWKQKRQKALA-UHFFFAOYSA-N 0 2 298.795 3.242 10 0 CGAELN CCC1CCC(Nc2nc([C@H](C)OC)ns2)CC1 ZINC000336785776 375935911 /nfs/dbraw/zinc/93/59/11/375935911.db2.gz GCEARZGGOBSMHT-WHXUTIOJSA-N 0 2 269.414 3.048 10 0 CGAELN CC1=NN(c2ccccc2)C(=O)C1=NNc1ccccc1C ZINC000254736336 377710894 /nfs/dbraw/zinc/71/08/94/377710894.db2.gz MMGLTPWYIIAXAZ-UHFFFAOYSA-N 0 2 292.342 3.186 10 0 CGAELN CCc1cc(I)cc(C)c1S ZINC000575706689 377977709 /nfs/dbraw/zinc/97/77/09/377977709.db2.gz VGZGGYFQFVVJPY-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN Cc1nc(NS(=O)(=O)/C=C\c2ccccc2)sc1C ZINC000255471660 618548938 /nfs/dbraw/zinc/54/89/38/618548938.db2.gz WUKUTXDCXZODQM-HJWRWDBZSA-N 0 2 294.401 3.173 10 0 CGAELN C[C@@H](Nc1ccc(C(=O)[O-])c[nH+]1)C1CCC(F)(F)CC1 ZINC000690859499 976339516 /nfs/dbraw/zinc/33/95/16/976339516.db2.gz OVMIKVOBHIUZMX-SECBINFHSA-N 0 2 284.306 3.406 10 0 CGAELN O=C([O-])c1cccc2c1CCC[N@@H+]2C[C@@H]1C[C@H]2C[C@H]2C1 ZINC000697791198 976862615 /nfs/dbraw/zinc/86/26/15/976862615.db2.gz UWPFMOYMJSBODO-CLLJXQQHSA-N 0 2 271.360 3.184 10 0 CGAELN O=C([O-])c1cccc2c1CCC[N@H+]2C[C@@H]1C[C@H]2C[C@H]2C1 ZINC000697791198 976862620 /nfs/dbraw/zinc/86/26/20/976862620.db2.gz UWPFMOYMJSBODO-CLLJXQQHSA-N 0 2 271.360 3.184 10 0 CGAELN CC(=O)C=C(O)c1ccc(OCc2ccccc2)cc1 ZINC000017083513 344887702 /nfs/dbraw/zinc/88/77/02/344887702.db2.gz COZSEEUROKDOQY-UHFFFAOYSA-N 0 2 268.312 3.427 10 0 CGAELN CC[C@H](C)c1c(O)c2cc(Cl)ccc2[nH]c1=O ZINC000034472239 344939704 /nfs/dbraw/zinc/93/97/04/344939704.db2.gz GONMMEZWKCWREB-ZETCQYMHSA-N 0 2 251.713 3.401 10 0 CGAELN COC(=O)C=C(O)c1ccc(OCc2ccccc2)cc1 ZINC000093954901 345893796 /nfs/dbraw/zinc/89/37/96/345893796.db2.gz OWOUFUZPBGUZFO-UHFFFAOYSA-N 0 2 284.311 3.011 10 0 CGAELN CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](CCOCCC(C)C)C1 ZINC000120600327 370784654 /nfs/dbraw/zinc/78/46/54/370784654.db2.gz VTDAUOZMQJXLLY-MRXNPFEDSA-N 0 2 293.455 3.145 10 0 CGAELN Cc1ccccc1CCC[N@@H+]1CCCC[C@H]1c1nc[nH]n1 ZINC000121844991 370901287 /nfs/dbraw/zinc/90/12/87/370901287.db2.gz AJOFVPCWCYMXIG-INIZCTEOSA-N 0 2 284.407 3.273 10 0 CGAELN Cc1ccc(Nc2ccc([C@@H](C)C(=O)[O-])cc2)[nH+]c1 ZINC000026377334 368858217 /nfs/dbraw/zinc/85/82/17/368858217.db2.gz LNFVXZSPQXOYDC-LLVKDONJSA-N 0 2 256.305 3.322 10 0 CGAELN O=C1Nc2ncc(Cl)cc2C(=O)C1c1ccccc1 ZINC000029345520 368894639 /nfs/dbraw/zinc/89/46/39/368894639.db2.gz IFCVMALFYIDNLZ-UHFFFAOYSA-N 0 2 272.691 3.361 10 0 CGAELN O=c1c2cc(Cl)cnc2[nH]c(O)c1-c1ccccc1 ZINC000029345520 368894641 /nfs/dbraw/zinc/89/46/41/368894641.db2.gz IFCVMALFYIDNLZ-UHFFFAOYSA-N 0 2 272.691 3.361 10 0 CGAELN CCCc1cc(Nc2cccc(C(=O)[O-])c2)nc(C)[nH+]1 ZINC000070455752 369801250 /nfs/dbraw/zinc/80/12/50/369801250.db2.gz PSJSXVFWUWAEIS-UHFFFAOYSA-N 0 2 271.320 3.179 10 0 CGAELN Cc1sc2[nH]c(=S)n(Cc3ccco3)c(=O)c2c1C ZINC000035206632 172050833 /nfs/dbraw/zinc/05/08/33/172050833.db2.gz SVCOYKIXSIZDQN-UHFFFAOYSA-N 0 2 292.385 3.379 10 0 CGAELN CCC(C)(C)n1c(=O)c2ccsc2[nH]c1=S ZINC000035698259 172367119 /nfs/dbraw/zinc/36/71/19/172367119.db2.gz XPSRIONJDZZCJO-UHFFFAOYSA-N 0 2 254.380 3.266 10 0 CGAELN CCc1cccc(C)c1NS(=O)(=O)c1ccccc1O ZINC000071647893 176240582 /nfs/dbraw/zinc/24/05/82/176240582.db2.gz YPSYCFAAMUGQLY-UHFFFAOYSA-N 0 2 291.372 3.064 10 0 CGAELN CCCc1[nH+]c2cc(C(=O)[O-])ccc2n1[C@H]1C[C@@H]1C ZINC000052295258 521541525 /nfs/dbraw/zinc/54/15/25/521541525.db2.gz QUNNTPZRYBWRRZ-ZANVPECISA-N 0 2 258.321 3.268 10 0 CGAELN O=c1c2ccsc2[nH]c(=S)n1CCc1ccsc1 ZINC000049185524 527469431 /nfs/dbraw/zinc/46/94/31/527469431.db2.gz VNFQGIUVLJRJQK-UHFFFAOYSA-N 0 2 294.426 3.425 10 0 CGAELN O=C(C=C(O)c1ccc(Br)cc1)C1CC1 ZINC000104558238 567845494 /nfs/dbraw/zinc/84/54/94/567845494.db2.gz PMWBMAVXYLCADA-UHFFFAOYSA-N 0 2 267.122 3.001 10 0 CGAELN O=C([O-])c1ccc(N2CCC[C@H]2C2CCCCC2)[nH+]c1 ZINC000688841850 976194124 /nfs/dbraw/zinc/19/41/24/976194124.db2.gz XAMYZQFVNXHMSA-AWEZNQCLSA-N 0 2 274.364 3.329 10 0 CGAELN O=C(Nc1cccnc1)c1ccc(Cl)c(Cl)c1O ZINC000180301631 304009920 /nfs/dbraw/zinc/00/99/20/304009920.db2.gz GZYVXGFMNARWBW-UHFFFAOYSA-N 0 2 283.114 3.346 10 0 CGAELN Cc1nc(Nc2ccc(C(=O)[O-])cc2)cc(C(C)C)[nH+]1 ZINC000070455681 369800843 /nfs/dbraw/zinc/80/08/43/369800843.db2.gz JFOSQIVDVUBVDW-UHFFFAOYSA-N 0 2 271.320 3.350 10 0 CGAELN CCc1cc(Nc2cccc(C(=O)[O-])c2)nc(CC)[nH+]1 ZINC000070455759 369800877 /nfs/dbraw/zinc/80/08/77/369800877.db2.gz FQLYVCAJVPWIHD-UHFFFAOYSA-N 0 2 271.320 3.043 10 0 CGAELN CCC1(CNc2nc([C@H](C)OC)ns2)CCCC1 ZINC000336790953 375939637 /nfs/dbraw/zinc/93/96/37/375939637.db2.gz YUGSZFQNDMBBLA-JTQLQIEISA-N 0 2 269.414 3.050 10 0 CGAELN Cc1[nH]n(C)c(=O)c1-c1c(Cl)cccc1Cl ZINC000675054597 543311809 /nfs/dbraw/zinc/31/18/09/543311809.db2.gz RTHPHSRMQIMODY-UHFFFAOYSA-N 0 2 257.120 3.408 10 0 CGAELN Cc1ccc(OCC(=O)Nc2ccccc2S)cc1 ZINC000008383013 170334006 /nfs/dbraw/zinc/33/40/06/170334006.db2.gz HNZCXASPDYMKLM-UHFFFAOYSA-N 0 2 273.357 3.301 10 0 CGAELN O=C([O-])CCCCc1[nH+]c2ccccc2n1C1CC1 ZINC000035323416 172126396 /nfs/dbraw/zinc/12/63/96/172126396.db2.gz GJJAVURDYIYVKI-UHFFFAOYSA-N 0 2 258.321 3.169 10 0 CGAELN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1Cc1ccc(F)cc1 ZINC000037309764 173112733 /nfs/dbraw/zinc/11/27/33/173112733.db2.gz FTSRUBAKMZNSRU-UHFFFAOYSA-N 0 2 284.290 3.230 10 0 CGAELN CCc1[nH+]c2ccccc2n1[C@H]1CCC[C@H]1C(=O)[O-] ZINC000062808257 522505961 /nfs/dbraw/zinc/50/59/61/522505961.db2.gz UZJCPLFKNTXPCU-PWSUYJOCSA-N 0 2 258.321 3.025 10 0 CGAELN CC[C@@H]1C[N@H+](Cc2cccc(C(=O)[O-])c2Cl)C[C@H](C)O1 ZINC000689098372 976220678 /nfs/dbraw/zinc/22/06/78/976220678.db2.gz SHKZRBLWTAXDKL-CMPLNLGQSA-N 0 2 297.782 3.038 10 0 CGAELN CC[C@@H]1C[N@@H+](Cc2cccc(C(=O)[O-])c2Cl)C[C@H](C)O1 ZINC000689098372 976220688 /nfs/dbraw/zinc/22/06/88/976220688.db2.gz SHKZRBLWTAXDKL-CMPLNLGQSA-N 0 2 297.782 3.038 10 0 CGAELN C[C@@H](c1cccnc1)n1c(=O)c2ccsc2[nH]c1=S ZINC000035698694 172367316 /nfs/dbraw/zinc/36/73/16/172367316.db2.gz LECMKXAUNPKWKL-QMMMGPOBSA-N 0 2 289.385 3.125 10 0 CGAELN O=C(NCc1ccco1)c1ccc(Cl)c(Cl)c1O ZINC000106453536 270048623 /nfs/dbraw/zinc/04/86/23/270048623.db2.gz RMJSCUKUQGVASQ-UHFFFAOYSA-N 0 2 286.114 3.222 10 0 CGAELN C[C@@H](Nc1cccc(C(=O)[O-])[nH+]1)c1cccc(F)c1 ZINC000051043816 525716091 /nfs/dbraw/zinc/71/60/91/525716091.db2.gz FEQZPHDHXYGSMY-SECBINFHSA-N 0 2 260.268 3.092 10 0 CGAELN O=C([O-])CCCCCCCCCCn1cc[nH+]c1 ZINC000039296095 344959437 /nfs/dbraw/zinc/95/94/37/344959437.db2.gz VVDHLRGFVADEBB-UHFFFAOYSA-N 0 2 252.358 3.479 10 0 CGAELN COC(=O)C=C(O)c1ccccc1OCc1ccccc1 ZINC000145439132 346120287 /nfs/dbraw/zinc/12/02/87/346120287.db2.gz VAWJAFXZDZKOFR-UHFFFAOYSA-N 0 2 284.311 3.011 10 0 CGAELN O=C(Cl)C(=C(O)Cl)c1cccc(C(F)(F)F)c1 ZINC000217745808 346291530 /nfs/dbraw/zinc/29/15/30/346291530.db2.gz PIZYKYDQLOIBQG-UHFFFAOYSA-N 0 2 285.048 3.320 10 0 CGAELN CCOC(=O)[C@H](C)C(=O)c1cccc2ccccc21 ZINC000584620811 346695693 /nfs/dbraw/zinc/69/56/93/346695693.db2.gz YGIUFWZBRWWVNL-LLVKDONJSA-N 0 2 256.301 3.222 10 0 CGAELN CCOC(=O)C(C)=C(O)c1cccc2ccccc21 ZINC000584620811 346695696 /nfs/dbraw/zinc/69/56/96/346695696.db2.gz YGIUFWZBRWWVNL-LLVKDONJSA-N 0 2 256.301 3.222 10 0 CGAELN CC(C)c1cc(N2CCCC[C@H]2C(=O)[O-])nc(C(C)C)[nH+]1 ZINC000070452266 369799979 /nfs/dbraw/zinc/79/99/79/369799979.db2.gz GHYPGGKFMRSPDX-ZDUSSCGKSA-N 0 2 291.395 3.167 10 0 CGAELN CCC1CCC(Nc2nc([C@@H](C)OC)ns2)CC1 ZINC000336785773 375936553 /nfs/dbraw/zinc/93/65/53/375936553.db2.gz GCEARZGGOBSMHT-KPPDAEKUSA-N 0 2 269.414 3.048 10 0 CGAELN Clc1csc(C[N@@H+]2CCC[C@@H]2Cn2cc[nH+]c2)c1 ZINC000194482474 542276911 /nfs/dbraw/zinc/27/69/11/542276911.db2.gz XERDGBFGMGVWKW-GFCCVEGCSA-N 0 2 281.812 3.263 10 0 CGAELN Cc1ccc(Cn2c[nH+]c3cc(C(=O)[O-])ccc32)cc1 ZINC000021016213 171289521 /nfs/dbraw/zinc/28/95/21/171289521.db2.gz NEHPECAQAXIEGC-UHFFFAOYSA-N 0 2 266.300 3.091 10 0 CGAELN C[C@@H](c1ccco1)n1c(=O)c2sccc2[nH]c1=S ZINC000035739684 172393985 /nfs/dbraw/zinc/39/39/85/172393985.db2.gz OYPUUXZLKUFYTR-ZETCQYMHSA-N 0 2 278.358 3.323 10 0 CGAELN C[C@@H]1CC[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2O)O1 ZINC000220549808 270085945 /nfs/dbraw/zinc/08/59/45/270085945.db2.gz KIJZSNJBPGYKOH-LDWIPMOCSA-N 0 2 290.146 3.205 10 0 CGAELN CC(=O)c1c(Br)cc(O)cc1Br ZINC000299889337 278239786 /nfs/dbraw/zinc/23/97/86/278239786.db2.gz HXTFANGSRJNTKW-UHFFFAOYSA-N 0 2 293.942 3.120 10 0 CGAELN Cc1cc(C)c(C(=O)[O-])c(N2CCCc3ccccc32)[nH+]1 ZINC000037978140 301172620 /nfs/dbraw/zinc/17/26/20/301172620.db2.gz ZVNMMXWFHVJTDO-UHFFFAOYSA-N 0 2 282.343 3.481 10 0 CGAELN C[C@@H]([NH2+]c1ccc(N)c(C(=O)[O-])c1)c1ccsc1 ZINC000061372192 525706038 /nfs/dbraw/zinc/70/60/38/525706038.db2.gz JYTRKUXTFUASGX-MRVPVSSYSA-N 0 2 262.334 3.202 10 0 CGAELN Nc1[nH+]cc(C2CC2)cc1-c1ccc(C(=O)[O-])c(F)c1 ZINC000584597957 346688370 /nfs/dbraw/zinc/68/83/70/346688370.db2.gz XLSFLCMDLORAEP-UHFFFAOYSA-N 0 2 272.279 3.046 10 0 CGAELN CCOc1cc(C(=O)[O-])[nH+]c(-c2ccc(C)cc2)c1 ZINC000584629295 346698538 /nfs/dbraw/zinc/69/85/38/346698538.db2.gz DSQZPBJEJNXXBK-UHFFFAOYSA-N 0 2 257.289 3.154 10 0 CGAELN CC(C)(C)CC(C)(C)Nc1[nH+]cccc1C(=O)[O-] ZINC000104195145 185925101 /nfs/dbraw/zinc/92/51/01/185925101.db2.gz DXLVFFVFNBEBOG-UHFFFAOYSA-N 0 2 250.342 3.407 10 0 CGAELN O=Cc1ccc(C(F)(F)F)c(O)c1C(F)(F)F ZINC000575380625 377892477 /nfs/dbraw/zinc/89/24/77/377892477.db2.gz GELZECACYBXHBF-UHFFFAOYSA-N 0 2 258.117 3.242 10 0 CGAELN CCc1c(S)ccc(I)c1C ZINC000575704628 377977254 /nfs/dbraw/zinc/97/72/54/377977254.db2.gz AUUDFSKADRNNNQ-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN CC(C)(C)c1csc([C@@H]2CCCC[N@@H+]2CC(=O)[O-])n1 ZINC000363126108 382185317 /nfs/dbraw/zinc/18/53/17/382185317.db2.gz BOZKBOZKKAUQSH-JTQLQIEISA-N 0 2 282.409 3.052 10 0 CGAELN CC(C)(C)c1csc([C@@H]2CCCC[N@H+]2CC(=O)[O-])n1 ZINC000363126108 382185323 /nfs/dbraw/zinc/18/53/23/382185323.db2.gz BOZKBOZKKAUQSH-JTQLQIEISA-N 0 2 282.409 3.052 10 0 CGAELN CCOC(=O)[C@H](C(=O)c1ccc(OCC)cc1)C(C)C ZINC000675072443 543312627 /nfs/dbraw/zinc/31/26/27/543312627.db2.gz GSSHBLAJDOOPKF-AWEZNQCLSA-N 0 2 278.348 3.103 10 0 CGAELN CCOC(=O)C(=C(O)c1ccc(OCC)cc1)C(C)C ZINC000675072443 543312630 /nfs/dbraw/zinc/31/26/30/543312630.db2.gz GSSHBLAJDOOPKF-AWEZNQCLSA-N 0 2 278.348 3.103 10 0 CGAELN O=C([O-])c1ccc[nH+]c1NC12CC3CC(CC(C3)C1)C2 ZINC000020545093 171243390 /nfs/dbraw/zinc/24/33/90/171243390.db2.gz XDVWGERNPWBLPH-UHFFFAOYSA-N 0 2 272.348 3.161 10 0 CGAELN COc1ccc(Nc2cccc(C(=O)[O-])[nH+]2)cc1Cl ZINC000051041879 524715344 /nfs/dbraw/zinc/71/53/44/524715344.db2.gz DVVJSUDPKCSGJF-UHFFFAOYSA-N 0 2 278.695 3.185 10 0 CGAELN C[C@H](Nc1ccc(C(=O)[O-])c[nH+]1)c1cccc(F)c1 ZINC000049532422 525648689 /nfs/dbraw/zinc/64/86/89/525648689.db2.gz XWMLWDSYLHDFFP-VIFPVBQESA-N 0 2 260.268 3.092 10 0 CGAELN C[C@H]1CC[N@H+](Cc2ccsc2Cl)[C@@H](C(=O)[O-])C1 ZINC000687976412 976159523 /nfs/dbraw/zinc/15/95/23/976159523.db2.gz AHNXDSAWXXMKLI-WCBMZHEXSA-N 0 2 273.785 3.087 10 0 CGAELN C[C@H]1CC[N@@H+](Cc2ccsc2Cl)[C@@H](C(=O)[O-])C1 ZINC000687976412 976159530 /nfs/dbraw/zinc/15/95/30/976159530.db2.gz AHNXDSAWXXMKLI-WCBMZHEXSA-N 0 2 273.785 3.087 10 0 CGAELN C[C@@H]1CC[N@H+](Cc2ccsc2Cl)[C@@H](C(=O)[O-])C1 ZINC000687976405 976159742 /nfs/dbraw/zinc/15/97/42/976159742.db2.gz AHNXDSAWXXMKLI-PSASIEDQSA-N 0 2 273.785 3.087 10 0 CGAELN C[C@@H]1CC[N@@H+](Cc2ccsc2Cl)[C@@H](C(=O)[O-])C1 ZINC000687976405 976159749 /nfs/dbraw/zinc/15/97/49/976159749.db2.gz AHNXDSAWXXMKLI-PSASIEDQSA-N 0 2 273.785 3.087 10 0 CGAELN O=C([O-])c1ccsc1Nc1cc[nH+]c2[nH]ccc21 ZINC000115617325 345972704 /nfs/dbraw/zinc/97/27/04/345972704.db2.gz OVRLNDKULFRWSP-UHFFFAOYSA-N 0 2 259.290 3.066 10 0 CGAELN C[C@@H]1CCSC2(CC[NH+](Cc3ccccc3)CC2)[NH2+]1 ZINC000159157871 346167194 /nfs/dbraw/zinc/16/71/94/346167194.db2.gz LLHRFBIXFFYKCD-CQSZACIVSA-N 0 2 276.449 3.094 10 0 CGAELN CCC(CC)[C@H](C)[NH2+]c1cc(C(=O)[O-])c(N)cc1F ZINC000104434727 186001101 /nfs/dbraw/zinc/00/11/01/186001101.db2.gz ZEXPOZRIDRKXSQ-QMMMGPOBSA-N 0 2 268.332 3.343 10 0 CGAELN CCCc1cc(Nc2ccc(C(=O)[O-])cc2)nc(C)[nH+]1 ZINC000070455682 369800978 /nfs/dbraw/zinc/80/09/78/369800978.db2.gz JVUVGDMTQLIGBT-UHFFFAOYSA-N 0 2 271.320 3.179 10 0 CGAELN O=C1CCCC(=O)C1C(=S)Nc1ccc(Cl)cc1 ZINC000100375688 370278083 /nfs/dbraw/zinc/27/80/83/370278083.db2.gz KBMXZBWIWSRALH-UHFFFAOYSA-N 0 2 281.764 3.018 10 0 in-man CGAELN Oc1c(F)c(C(F)(F)F)ccc1Br ZINC000307511314 374148560 /nfs/dbraw/zinc/14/85/60/374148560.db2.gz OXICBLZZGPYUQZ-UHFFFAOYSA-N 0 2 258.996 3.313 10 0 CGAELN O=C(c1cc(F)c(O)c(F)c1)N1CCC[C@H]1c1ccco1 ZINC000186815433 374921524 /nfs/dbraw/zinc/92/15/24/374921524.db2.gz BHVSYPAILZOIQL-LBPRGKRZSA-N 0 2 293.269 3.241 10 0 CGAELN CCc1ccc(C)c(I)c1S ZINC000575704806 377977969 /nfs/dbraw/zinc/97/79/69/377977969.db2.gz BWHQPAVUUOUOGI-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN Cc1[nH]n(C)c(=O)c1-c1c(F)cccc1Br ZINC000675054142 543311847 /nfs/dbraw/zinc/31/18/47/543311847.db2.gz NVWZDAQLDIJWCT-UHFFFAOYSA-N 0 2 285.116 3.003 10 0 CGAELN Cc1cccc2[nH+]cc([C@H](CC(=O)[O-])c3ccccc3)n21 ZINC000035416273 172190285 /nfs/dbraw/zinc/19/02/85/172190285.db2.gz FUGDJRDIAHUUSP-CQSZACIVSA-N 0 2 280.327 3.249 10 0 CGAELN Cc1ccn2c(c1)[nH+]cc2[C@H](CC(=O)[O-])c1ccccc1 ZINC000035416285 172190358 /nfs/dbraw/zinc/19/03/58/172190358.db2.gz IKTAPUMMMKMJCI-CQSZACIVSA-N 0 2 280.327 3.249 10 0 CGAELN CCN(c1cc[nH+]c(C(=O)[O-])c1)c1ccccc1C ZINC000037323970 173124232 /nfs/dbraw/zinc/12/42/32/173124232.db2.gz GGVKYMVLAHSXLM-UHFFFAOYSA-N 0 2 256.305 3.246 10 0 CGAELN CCCc1ccc(-c2cc(OC)cc(C(=O)[O-])[nH+]2)cc1 ZINC000584630148 346698656 /nfs/dbraw/zinc/69/86/56/346698656.db2.gz ZWOVOHFSNKNNFD-UHFFFAOYSA-N 0 2 271.316 3.408 10 0 CGAELN CCc1c(C)[nH+]c(C)nc1Nc1ccc(C(=O)[O-])cc1 ZINC000070455684 369801309 /nfs/dbraw/zinc/80/13/09/369801309.db2.gz VZSYRZXXBCPNET-UHFFFAOYSA-N 0 2 271.320 3.098 10 0 CGAELN CCOC(=O)c1cc(Cl)c(O)cc1C(F)(F)F ZINC000260416958 377808002 /nfs/dbraw/zinc/80/80/02/377808002.db2.gz HLZKEOOBJIPGSF-UHFFFAOYSA-N 0 2 268.618 3.241 10 0 CGAELN COC(=O)C=C(O)c1cccc(-c2ccccc2)c1C ZINC000575358383 377886354 /nfs/dbraw/zinc/88/63/54/377886354.db2.gz JMZFVEOUEXNNHI-UHFFFAOYSA-N 0 2 268.312 3.408 10 0 CGAELN Cc1c(O)c2c(=O)cc(O)cc-2oc1-c1ccc(F)cc1 ZINC000034623271 397605939 /nfs/dbraw/zinc/60/59/39/397605939.db2.gz NAPYMZOQPYJFRN-UHFFFAOYSA-N 0 2 286.258 3.319 10 0 CGAELN O=C([O-])c1cc(Nc2cc(Cl)ccc2F)cc[nH+]1 ZINC000035284754 172102516 /nfs/dbraw/zinc/10/25/16/172102516.db2.gz XBWIXAQSOBJBNH-UHFFFAOYSA-N 0 2 266.659 3.316 10 0 CGAELN CCn1cc(C(=O)O)c(=O)c2c(-c3ccccc3)csc21 ZINC000035570249 172266529 /nfs/dbraw/zinc/26/65/29/172266529.db2.gz VKKWUKXDDBBXMW-UHFFFAOYSA-N 0 2 299.351 3.448 10 0 CGAELN CCC(C)(C)c1nc2cc(C(F)(F)F)cc(O)n2n1 ZINC000725243046 544112253 /nfs/dbraw/zinc/11/22/53/544112253.db2.gz HJLQHQPLVFQYAN-UHFFFAOYSA-N 0 2 273.258 3.141 10 0 CGAELN C[C@H]1CC[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2O)O1 ZINC000220549865 270086002 /nfs/dbraw/zinc/08/60/02/270086002.db2.gz KIJZSNJBPGYKOH-WKEGUHRASA-N 0 2 290.146 3.205 10 0 CGAELN CC[C@@H](C)c1c(O)c2cc(Cl)ccc2[nH]c1=O ZINC000034472238 344939812 /nfs/dbraw/zinc/93/98/12/344939812.db2.gz GONMMEZWKCWREB-SSDOTTSWSA-N 0 2 251.713 3.401 10 0 CGAELN O=C(c1conc1C(F)F)c1cc(Cl)ccc1O ZINC000584657297 346705668 /nfs/dbraw/zinc/70/56/68/346705668.db2.gz SBXYSFRSYKWSGK-UHFFFAOYSA-N 0 2 273.622 3.202 10 0 CGAELN CCc1ccc(C)c(S)c1I ZINC000575705330 377978074 /nfs/dbraw/zinc/97/80/74/377978074.db2.gz FWGVIUZKCZRHLH-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN CC(C)(C)c1csc([C@H]2CCCC[N@@H+]2CC(=O)[O-])n1 ZINC000363126109 382184625 /nfs/dbraw/zinc/18/46/25/382184625.db2.gz BOZKBOZKKAUQSH-SNVBAGLBSA-N 0 2 282.409 3.052 10 0 CGAELN CC(C)(C)c1csc([C@H]2CCCC[N@H+]2CC(=O)[O-])n1 ZINC000363126109 382184636 /nfs/dbraw/zinc/18/46/36/382184636.db2.gz BOZKBOZKKAUQSH-SNVBAGLBSA-N 0 2 282.409 3.052 10 0 CGAELN O=c1c2ccsc2[nH]c(=S)n1C1CCCC1 ZINC000035698235 172366839 /nfs/dbraw/zinc/36/68/39/172366839.db2.gz QOOAENFNYRPKLR-UHFFFAOYSA-N 0 2 252.364 3.236 10 0 CGAELN Oc1c(F)ccc(Br)c1C(F)(F)F ZINC000307462592 346462873 /nfs/dbraw/zinc/46/28/73/346462873.db2.gz KEFGSOXSGZDNPP-UHFFFAOYSA-N 0 2 258.996 3.313 10 0 CGAELN Cc1cc2c([nH]c(=O)c(-c3ccccc3)c2O)s1 ZINC000013679989 368660391 /nfs/dbraw/zinc/66/03/91/368660391.db2.gz KVRVMCQXLCPWHV-UHFFFAOYSA-N 0 2 257.314 3.271 10 0 CGAELN Oc1c(F)c(Br)c(F)cc1Br ZINC000307529794 397680875 /nfs/dbraw/zinc/68/08/75/397680875.db2.gz PFWCNYDUHHEKRN-UHFFFAOYSA-N 0 2 287.885 3.195 10 0 CGAELN O=C([O-])c1ccc2c(c1)[nH+]cn2Cc1ccc(Cl)cc1 ZINC000020565499 171254043 /nfs/dbraw/zinc/25/40/43/171254043.db2.gz COVPMDZQCXEHOU-UHFFFAOYSA-N 0 2 286.718 3.436 10 0 CGAELN CCC[C@@H](C)c1[nH+]c2ccccc2n1CCC(=O)[O-] ZINC000037400703 173178309 /nfs/dbraw/zinc/17/83/09/173178309.db2.gz RBURINFRJCQBED-LLVKDONJSA-N 0 2 260.337 3.415 10 0 CGAELN Cc1ccc(Cl)cc1NS(=O)(=O)c1ccccc1O ZINC000071652207 176241416 /nfs/dbraw/zinc/24/14/16/176241416.db2.gz MYXFZADMAJXITM-UHFFFAOYSA-N 0 2 297.763 3.155 10 0 CGAELN C[C@H](c1cccc(Cl)c1)[N@H+](C)Cc1nc(C(=O)[O-])co1 ZINC000386821565 336180065 /nfs/dbraw/zinc/18/00/65/336180065.db2.gz QXGMZLFWKQFAMZ-SECBINFHSA-N 0 2 294.738 3.219 10 0 CGAELN C[C@H](c1cccc(Cl)c1)[N@@H+](C)Cc1nc(C(=O)[O-])co1 ZINC000386821565 336180066 /nfs/dbraw/zinc/18/00/66/336180066.db2.gz QXGMZLFWKQFAMZ-SECBINFHSA-N 0 2 294.738 3.219 10 0 CGAELN C[C@@H](NC(=O)C(F)(F)F)c1cccc(Br)c1 ZINC000049571904 617617691 /nfs/dbraw/zinc/61/76/91/617617691.db2.gz QUPOFXPXMMODPK-ZCFIWIBFSA-N 0 2 296.086 3.189 10 0 CGAELN CC(=O)c1cccc(NC(=O)c2c(O)cc(F)cc2F)c1 ZINC000104835696 345925778 /nfs/dbraw/zinc/92/57/78/345925778.db2.gz CZWUOBSOAVSVJT-UHFFFAOYSA-N 0 2 291.253 3.125 10 0 CGAELN O=C(c1c(O)cc(F)cc1F)N1CCC[C@H]1C1CCC1 ZINC000102900340 345919437 /nfs/dbraw/zinc/91/94/37/345919437.db2.gz MCYGGAPHRXWIFH-LBPRGKRZSA-N 0 2 281.302 3.075 10 0 CGAELN O=c1[nH]c2cc(F)c(F)cc2c(O)c1-c1ccccc1 ZINC000140093907 346102763 /nfs/dbraw/zinc/10/27/63/346102763.db2.gz ALMASNPRTQHWFQ-UHFFFAOYSA-N 0 2 273.238 3.179 10 0 CGAELN C[C@H](NC(=O)C(F)(F)F)c1cccc(Cl)c1 ZINC000070266792 369793206 /nfs/dbraw/zinc/79/32/06/369793206.db2.gz CETCTSXDGOREAK-LURJTMIESA-N 0 2 251.635 3.080 10 0 CGAELN Cc1ccc([C@@H]2CCCC[N@H+]2CCn2cc[nH+]c2)o1 ZINC000131459369 371109313 /nfs/dbraw/zinc/10/93/13/371109313.db2.gz SWQHIQHFIWJPJC-AWEZNQCLSA-N 0 2 259.353 3.012 10 0 CGAELN O=C(C=C(O)c1cccc(Br)c1)C1CC1 ZINC000109262128 542001391 /nfs/dbraw/zinc/00/13/91/542001391.db2.gz IBKZKLBGKNECJI-UHFFFAOYSA-N 0 2 267.122 3.001 10 0 CGAELN O=C([O-])c1ccc2c(c1)[nH+]cn2CCCc1ccccc1 ZINC000021790783 171323865 /nfs/dbraw/zinc/32/38/65/171323865.db2.gz ZWOLLEVFFHTJQC-UHFFFAOYSA-N 0 2 280.327 3.367 10 0 CGAELN CCC[C@H](C)n1c(=O)c2sccc2[nH]c1=S ZINC000035697948 172365786 /nfs/dbraw/zinc/36/57/86/172365786.db2.gz ABODSHADYVPYRI-ZETCQYMHSA-N 0 2 254.380 3.482 10 0 CGAELN CC(C)c1[nH+]c2cc(C(=O)[O-])ccc2n1CC(F)(F)F ZINC000037309659 173112543 /nfs/dbraw/zinc/11/25/43/173112543.db2.gz RAOFTXAYCHWMSI-UHFFFAOYSA-N 0 2 286.253 3.420 10 0 CGAELN O=C(NCc1cccnc1)c1ccc(Cl)c(Cl)c1O ZINC000106454208 270048757 /nfs/dbraw/zinc/04/87/57/270048757.db2.gz AFYFIHQFOFPDRW-UHFFFAOYSA-N 0 2 297.141 3.024 10 0 CGAELN Cc1cc2ccccc2[nH+]c1N1C[C@@H]2CCC[C@@]2(C(=O)[O-])C1 ZINC000263550491 301460600 /nfs/dbraw/zinc/46/06/00/301460600.db2.gz KKZJVDNMCPOQMV-KBXCAEBGSA-N 0 2 296.370 3.234 10 0 CGAELN CCCCc1[nH+]c2cc(F)c(F)cc2n1CCC(=O)[O-] ZINC000055306284 521310031 /nfs/dbraw/zinc/31/00/31/521310031.db2.gz FXLZUGZXDKUQIZ-UHFFFAOYSA-N 0 2 282.290 3.132 10 0 CGAELN COC(=O)c1ccc(N[C@@H](C)c2cccs2)nc1C ZINC000124365291 187134161 /nfs/dbraw/zinc/13/41/61/187134161.db2.gz ZSNJFDJCNYREQS-JTQLQIEISA-N 0 2 276.361 3.411 10 0 CGAELN O=C1C2=CN=CSC2=C(O)C1c1ccc(O)cc1 ZINC000584635788 346700711 /nfs/dbraw/zinc/70/07/11/346700711.db2.gz VFIYOGUEGZSOHY-UHFFFAOYSA-N 0 2 259.286 3.032 10 0 CGAELN Fc1ccccc1C1=CC[N@H+](CCCn2cc[nH+]c2)CC1 ZINC000127623479 138390114 /nfs/dbraw/zinc/39/01/14/138390114.db2.gz YVZJSMMQHYLMAK-UHFFFAOYSA-N 0 2 285.366 3.202 10 0 CGAELN CC(=O)C=C(O)c1ccc2c(c1)Cc1ccccc1-2 ZINC000034938079 368980435 /nfs/dbraw/zinc/98/04/35/368980435.db2.gz XAJFCZJALWMHHZ-UHFFFAOYSA-N 0 2 250.297 3.420 10 0 CGAELN CCc1cc(C)c(S)cc1I ZINC000575705957 377978049 /nfs/dbraw/zinc/97/80/49/377978049.db2.gz MNINKUNQYQQPFX-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN Cn1c2ccccc2[nH+]c1CCc1ccc(C(=O)[O-])cc1 ZINC000006813476 170245893 /nfs/dbraw/zinc/24/58/93/170245893.db2.gz STAAOQUJOWKSJP-UHFFFAOYSA-N 0 2 280.327 3.057 10 0 CGAELN Cc1[nH+]c2cccc(C(=O)[O-])c2n1-c1cccc(F)c1 ZINC000075973113 176847490 /nfs/dbraw/zinc/84/74/90/176847490.db2.gz QVQHHFKBVVFTGW-UHFFFAOYSA-N 0 2 270.263 3.171 10 0 CGAELN Nc1[nH+]cc(-c2ccc3ccccc3c2)cc1C(=O)[O-] ZINC000065348106 303504812 /nfs/dbraw/zinc/50/48/12/303504812.db2.gz XCPCKQYYPOXPDI-UHFFFAOYSA-N 0 2 264.284 3.182 10 0 CGAELN Cc1c(Cl)cccc1Nc1cccc(C(=O)[O-])[nH+]1 ZINC000051041906 525780420 /nfs/dbraw/zinc/78/04/20/525780420.db2.gz SEXJLXWKXJPBDN-UHFFFAOYSA-N 0 2 262.696 3.485 10 0 CGAELN C[C@@]1(C(=O)[O-])CCC[N@@H+]1Cc1ccsc1C(F)(F)F ZINC000707739713 954975561 /nfs/dbraw/zinc/97/55/61/954975561.db2.gz DRSDMRZZSSCEBO-NSHDSACASA-N 0 2 293.310 3.206 10 0 CGAELN C[C@@]1(C(=O)[O-])CCC[N@H+]1Cc1ccsc1C(F)(F)F ZINC000707739713 954975573 /nfs/dbraw/zinc/97/55/73/954975573.db2.gz DRSDMRZZSSCEBO-NSHDSACASA-N 0 2 293.310 3.206 10 0 CGAELN CCc1[nH+]c2ccc(C(=O)[O-])cc2n1-c1ccccc1 ZINC000082573080 178111882 /nfs/dbraw/zinc/11/18/82/178111882.db2.gz YCMCJDJCVYRBSH-UHFFFAOYSA-N 0 2 266.300 3.286 10 0 CGAELN O=c1cc(-c2ccccc2F)[nH]n1-c1ccccc1F ZINC000116798033 345979774 /nfs/dbraw/zinc/97/97/74/345979774.db2.gz DTWSYKVWCMIUDG-UHFFFAOYSA-N 0 2 272.254 3.106 10 0 CGAELN COC(=O)C1C(=O)c2ccccc2O[C@H]1c1ccccc1 ZINC000098179391 290926670 /nfs/dbraw/zinc/92/66/70/290926670.db2.gz YNQAFYIBCZWEFC-INIZCTEOSA-N 0 2 282.295 3.262 10 0 CGAELN CC(C)n1c(=O)cc(O)c2ccc(Br)cc21 ZINC000219593502 376201746 /nfs/dbraw/zinc/20/17/46/376201746.db2.gz MHCLWSUZLYFNRJ-UHFFFAOYSA-N 0 2 282.137 3.051 10 0 CGAELN CCc1ccc(S)c(C)c1I ZINC000575705885 377977813 /nfs/dbraw/zinc/97/78/13/377977813.db2.gz KSVKVCXGKWGURC-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN C[C@H](c1ccco1)n1c(=O)c2ccsc2[nH]c1=S ZINC000035739687 172394226 /nfs/dbraw/zinc/39/42/26/172394226.db2.gz FVDHBTIGRCYVFZ-SSDOTTSWSA-N 0 2 278.358 3.323 10 0 CGAELN C[C@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1O ZINC000175832809 299856890 /nfs/dbraw/zinc/85/68/90/299856890.db2.gz SGDSFVXQJSQXPI-ZETCQYMHSA-N 0 2 274.147 3.324 10 0 CGAELN Cc1cc2[nH+]cn([C@H]3CCC[C@@H]3C(=O)[O-])c2cc1C ZINC000062757626 525685694 /nfs/dbraw/zinc/68/56/94/525685694.db2.gz FQRIWZJJNYPWJA-AAEUAGOBSA-N 0 2 258.321 3.079 10 0 CGAELN CC(C)=CCc1c(=O)cc2oc(C)cc(O)c-2c1O ZINC000001846504 560185024 /nfs/dbraw/zinc/18/50/24/560185024.db2.gz DTNGBIGBPPPNNB-UHFFFAOYSA-N 0 2 260.289 3.021 10 0 in-vitro CGAELN CCOC(=O)[C@H]1C(=O)c2ccccc2[C@@H]1c1ccccc1 ZINC000001735975 344856649 /nfs/dbraw/zinc/85/66/49/344856649.db2.gz JFQKCBVDQYDXNW-JKSUJKDBSA-N 0 2 280.323 3.194 10 0 CGAELN CCOC(=O)c1c[nH]c2cc(-c3ccccc3)ccc2c1=O ZINC000584635068 346700295 /nfs/dbraw/zinc/70/02/95/346700295.db2.gz LVWXSMHZSYKYJZ-UHFFFAOYSA-N 0 2 293.322 3.372 10 0 CGAELN CCOC(=O)C(CCC(C)C)=C(O)c1ccccc1 ZINC000001672481 368430509 /nfs/dbraw/zinc/43/05/09/368430509.db2.gz NEGHEQTZPWCFSR-AWEZNQCLSA-N 0 2 262.349 3.485 10 0 CGAELN COC(=O)c1cc(C(F)(F)F)c(O)c(C(F)(F)F)c1 ZINC000575340191 377880813 /nfs/dbraw/zinc/88/08/13/377880813.db2.gz QOOVGLXMPXNMQB-UHFFFAOYSA-N 0 2 288.143 3.216 10 0 CGAELN Cc1cc[nH+]cc1N[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000071413618 392191916 /nfs/dbraw/zinc/19/19/16/392191916.db2.gz MLLLWXVHRHXWKX-KRWDZBQOSA-N 0 2 281.403 3.467 10 0 CGAELN CCCn1cc(C(=O)O)c(=O)c2cc(C)c(Cl)cc21 ZINC000072237461 176346199 /nfs/dbraw/zinc/34/61/99/176346199.db2.gz LMIRUYZUERUBGV-UHFFFAOYSA-N 0 2 279.723 3.072 10 0 CGAELN C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1O)C1CC1 ZINC000106456950 270048725 /nfs/dbraw/zinc/04/87/25/270048725.db2.gz BHDFAKLKOJFTEO-ZCFIWIBFSA-N 0 2 274.147 3.227 10 0 CGAELN CN1CCC[C@H](Nc2cccc(C(=O)[O-])[nH+]2)c2ccccc21 ZINC000263434010 289986583 /nfs/dbraw/zinc/98/65/83/289986583.db2.gz UOLLKRRPVGUMQV-ZDUSSCGKSA-N 0 2 297.358 3.163 10 0 CGAELN CCc1[nH+]c2ccc(C(=O)[O-])cc2n1C1CCCC1 ZINC000082568067 178099626 /nfs/dbraw/zinc/09/96/26/178099626.db2.gz FKSNOUKMTNKVPJ-UHFFFAOYSA-N 0 2 258.321 3.412 10 0 CGAELN COC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2 ZINC000000216506 368317775 /nfs/dbraw/zinc/31/77/75/368317775.db2.gz NLHOBRNFNZYJNI-UHFFFAOYSA-N 0 2 285.324 3.190 10 0 CGAELN O=C1Nc2cc(Cl)cnc2C(=O)C1c1ccccc1 ZINC000029391321 368895029 /nfs/dbraw/zinc/89/50/29/368895029.db2.gz PCPUHSXRCOXBKI-UHFFFAOYSA-N 0 2 272.691 3.361 10 0 CGAELN O=c1c2ncc(Cl)cc2[nH]c(O)c1-c1ccccc1 ZINC000029391321 368895037 /nfs/dbraw/zinc/89/50/37/368895037.db2.gz PCPUHSXRCOXBKI-UHFFFAOYSA-N 0 2 272.691 3.361 10 0 CGAELN S=c1[nH]nc(CCCOc2ccc(Cl)cc2)o1 ZINC000064872014 369661189 /nfs/dbraw/zinc/66/11/89/369661189.db2.gz MIAVUANZDJSXHC-UHFFFAOYSA-N 0 2 270.741 3.023 10 0 CGAELN C[C@H](c1ccco1)n1c(=O)c2sccc2[nH]c1=S ZINC000035739685 172393952 /nfs/dbraw/zinc/39/39/52/172393952.db2.gz OYPUUXZLKUFYTR-SSDOTTSWSA-N 0 2 278.358 3.323 10 0 CGAELN Cc1cc([C@@H](C)Nc2[nH+]cccc2C(=O)[O-])c(C)o1 ZINC000044731514 175240540 /nfs/dbraw/zinc/24/05/40/175240540.db2.gz JETALQKSWYDXKD-SECBINFHSA-N 0 2 260.293 3.163 10 0 CGAELN Cc1cc(O[C@@H](C)C(=O)[O-])c2c(Cl)ccc(C)c2[nH+]1 ZINC000053994901 301378187 /nfs/dbraw/zinc/37/81/87/301378187.db2.gz SFCGLFSCHINBSJ-VIFPVBQESA-N 0 2 279.723 3.357 10 0 CGAELN Cc1ccccc1[C@H](C)NC(=O)c1cc(F)c(O)c(F)c1 ZINC000176944198 534836575 /nfs/dbraw/zinc/83/65/75/534836575.db2.gz BVKIVWFKIKSFCM-JTQLQIEISA-N 0 2 291.297 3.470 10 0 CGAELN C[C@H](Nc1ccc(C(=O)[O-])c[nH+]1)C1CCC(F)(F)CC1 ZINC000690859501 976339139 /nfs/dbraw/zinc/33/91/39/976339139.db2.gz OVMIKVOBHIUZMX-VIFPVBQESA-N 0 2 284.306 3.406 10 0 CGAELN Cc1ccc(S(=O)(=O)c2ncc3ccccc3c2O)cc1 ZINC000090197154 345785436 /nfs/dbraw/zinc/78/54/36/345785436.db2.gz GNWSJUIDYRGFGM-UHFFFAOYSA-N 0 2 299.351 3.082 10 0 CGAELN Cc1cc(S)ccc1OCC(=O)OC(C)(C)C ZINC000116492546 345978196 /nfs/dbraw/zinc/97/81/96/345978196.db2.gz RKGISMROEDQEDC-UHFFFAOYSA-N 0 2 254.351 3.004 10 0 CGAELN COc1cc(C(=O)[O-])[nH+]c(-c2ccc(C)c(C)c2)c1 ZINC000584630023 346698377 /nfs/dbraw/zinc/69/83/77/346698377.db2.gz UQQBLRRSPRJBIJ-UHFFFAOYSA-N 0 2 257.289 3.072 10 0 CGAELN Cc1cc([C@@H](C)C(=O)[O-])ccc1Nc1cccc[nH+]1 ZINC000026378352 368858458 /nfs/dbraw/zinc/85/84/58/368858458.db2.gz OCOMSNRMRIHAQJ-LLVKDONJSA-N 0 2 256.305 3.322 10 0 CGAELN Cc1ccc(C[N@@H+]2CC[C@H](C)[C@@H](n3cc[nH+]c3)C2)cc1 ZINC000246294664 377006399 /nfs/dbraw/zinc/00/63/99/377006399.db2.gz PDNZSIZLICAJLE-RDJZCZTQSA-N 0 2 269.392 3.275 10 0 CGAELN Clc1ccsc1C[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1 ZINC000194482428 542276826 /nfs/dbraw/zinc/27/68/26/542276826.db2.gz DYUQGSLUKAPIFY-NSHDSACASA-N 0 2 281.812 3.263 10 0 CGAELN CC(C)CCNc1[nH+]c(C(=O)[O-])cc2ccccc21 ZINC000037373047 173162960 /nfs/dbraw/zinc/16/29/60/173162960.db2.gz OJKOVRJWORGWLP-UHFFFAOYSA-N 0 2 258.321 3.391 10 0 CGAELN CCC(C)(C)[C@H]1CC[C@@H](C(=O)[O-])[C@H](n2cc[nH+]c2)C1 ZINC000062757443 521365396 /nfs/dbraw/zinc/36/53/96/521365396.db2.gz ZQFRNAGUPXFLKB-YNEHKIRRSA-N 0 2 264.369 3.361 10 0 CGAELN O=C([O-])CCn1c2cc(F)c(F)cc2[nH+]c1C1CCC1 ZINC000055306303 527602699 /nfs/dbraw/zinc/60/26/99/527602699.db2.gz OXRQUJJJKLNPFR-UHFFFAOYSA-N 0 2 280.274 3.057 10 0 CGAELN O=C([O-])c1ccc(N2CCC(C3CCCC3)CC2)[nH+]c1 ZINC000708822363 977445663 /nfs/dbraw/zinc/44/56/63/977445663.db2.gz PZQYBFOXWNONNF-UHFFFAOYSA-N 0 2 274.364 3.186 10 0 CGAELN Oc1cc(Br)cc(F)c1C(F)(F)F ZINC000307453172 346462835 /nfs/dbraw/zinc/46/28/35/346462835.db2.gz ZSKABINZMUNXBH-UHFFFAOYSA-N 0 2 258.996 3.313 10 0 CGAELN Cc1ccc(C(=O)C=C(O)c2ccc3c(c2)OCO3)cc1 ZINC000101785762 185757896 /nfs/dbraw/zinc/75/78/96/185757896.db2.gz UBIWJXHPFRVUEB-UHFFFAOYSA-N 0 2 282.295 3.179 10 0 CGAELN COc1cc(C)c([NH2+]CCC(=O)[O-])cc1C(C)C ZINC000107295100 186167858 /nfs/dbraw/zinc/16/78/58/186167858.db2.gz HDAGYCBIRJTLKL-UHFFFAOYSA-N 0 2 251.326 3.014 10 0 CGAELN COc1ccc(Cc2cc(=O)c3ccc(O)cc3o2)cc1 ZINC000013797575 368667943 /nfs/dbraw/zinc/66/79/43/368667943.db2.gz SKFOCRVUNCGDHR-UHFFFAOYSA-N 0 2 282.295 3.098 10 0 in-vivo CGAELN CC(C)(C)n1c2ccc(C(=O)[O-])cc2[nH+]c1C1CC1 ZINC000037309444 173111640 /nfs/dbraw/zinc/11/16/40/173111640.db2.gz AYNIOQHKUSJHDB-UHFFFAOYSA-N 0 2 258.321 3.367 10 0 CGAELN CCC[C@H](C)c1[nH+]c2ccccc2n1CCC(=O)[O-] ZINC000037400705 173178028 /nfs/dbraw/zinc/17/80/28/173178028.db2.gz RBURINFRJCQBED-NSHDSACASA-N 0 2 260.337 3.415 10 0 CGAELN Cc1ccc([C@@H](C)Nc2[nH+]cccc2C(=O)[O-])s1 ZINC000049186275 175467822 /nfs/dbraw/zinc/46/78/22/175467822.db2.gz UYONZIRKHCPLQS-SECBINFHSA-N 0 2 262.334 3.323 10 0 CGAELN Cc1ccc(Nc2cccc(C(=O)[O-])[nH+]2)cc1Cl ZINC000051041845 525324269 /nfs/dbraw/zinc/32/42/69/525324269.db2.gz BDLLHAZSWHZXHY-UHFFFAOYSA-N 0 2 262.696 3.485 10 0 CGAELN Cc1cc2[nH+]cn([C@@H]3CCC[C@@H]3C(=O)[O-])c2cc1C ZINC000062757625 525686641 /nfs/dbraw/zinc/68/66/41/525686641.db2.gz FQRIWZJJNYPWJA-WCQYABFASA-N 0 2 258.321 3.079 10 0 CGAELN CCc1cnc(NS(=O)(=O)/C=C\c2ccccc2)s1 ZINC000263633199 620357795 /nfs/dbraw/zinc/35/77/95/620357795.db2.gz NEHBDJPTQLFIBU-HJWRWDBZSA-N 0 2 294.401 3.118 10 0 CGAELN Cc1cc(N[C@H]2CC=C(C(=O)[O-])C2)[nH+]c2ccccc12 ZINC000702218570 977069955 /nfs/dbraw/zinc/06/99/55/977069955.db2.gz DKDJRRUQBCKASO-LBPRGKRZSA-N 0 2 268.316 3.129 10 0 CGAELN COc1ccccc1C(O)=CC(=O)c1cc(C)ccc1O ZINC000113870818 345961958 /nfs/dbraw/zinc/96/19/58/345961958.db2.gz OHDIVWTUAWFOAF-UHFFFAOYSA-N 0 2 284.311 3.165 10 0 CGAELN CC(F)(F)CNc1ccc2ccc(C(=O)[O-])cc2[nH+]1 ZINC000167305440 346188395 /nfs/dbraw/zinc/18/83/95/346188395.db2.gz XLRLFJFPQNKAFC-UHFFFAOYSA-N 0 2 266.247 3.000 10 0 CGAELN CC(C)(C)c1ccc(-c2cc(=O)n3[nH]ccc3n2)cc1 ZINC000584650879 346704208 /nfs/dbraw/zinc/70/42/08/346704208.db2.gz JCJJNIKRRWAUCO-UHFFFAOYSA-N 0 2 267.332 3.399 10 0 CGAELN CCC1CCC(CNc2ccc(C(=O)[O-])c[nH+]2)CC1 ZINC000104151463 185912291 /nfs/dbraw/zinc/91/22/91/185912291.db2.gz GVGZHZTXQHLLHB-UHFFFAOYSA-N 0 2 262.353 3.408 10 0 CGAELN O=C([O-])N1CC[C@@H](Nc2cccc[nH+]2)c2ccccc21 ZINC000616676768 348863804 /nfs/dbraw/zinc/86/38/04/348863804.db2.gz WWDAGBLPCJFFFP-GFCCVEGCSA-N 0 2 269.304 3.123 10 0 CGAELN COc1c(=O)c2ccc(O)cc2oc1-c1ccccc1 ZINC000015058205 368690033 /nfs/dbraw/zinc/69/00/33/368690033.db2.gz IDNRUSTZBHNIHZ-UHFFFAOYSA-N 0 2 268.268 3.174 10 0 CGAELN CCCCCc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1 ZINC000027524265 368873109 /nfs/dbraw/zinc/87/31/09/368873109.db2.gz QUFHZIYHJAKYTE-KBPBESRZSA-N 0 2 279.405 3.208 10 0 CGAELN O=C([O-])c1c2ccccc2[nH+]c2cc(C3OCCO3)ccc21 ZINC000039368859 369150826 /nfs/dbraw/zinc/15/08/26/369150826.db2.gz LVXJCFXLWRVNCD-UHFFFAOYSA-N 0 2 295.294 3.132 10 0 CGAELN O=C([O-])[C@H]1Nc2ccc(Cl)cc2C(c2ccccc2)=[NH+]1 ZINC000091301940 304154275 /nfs/dbraw/zinc/15/42/75/304154275.db2.gz LKGVCDDHLOOVIA-AWEZNQCLSA-N 0 2 286.718 3.014 10 0 CGAELN CCc1c(C)cc(S)cc1I ZINC000575705887 377977851 /nfs/dbraw/zinc/97/78/51/377977851.db2.gz KVHGHDWGWLTAPF-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN CCOC(=O)c1cc(=O)c2cccc(C(F)(F)F)c2[nH]1 ZINC000005114841 285962247 /nfs/dbraw/zinc/96/22/47/285962247.db2.gz POYCJJNDSYSSLI-UHFFFAOYSA-N 0 2 285.221 3.136 10 0 CGAELN Cc1cccc2[nH+]cc([C@@H](CC(=O)[O-])c3ccccc3)n21 ZINC000035416272 172190607 /nfs/dbraw/zinc/19/06/07/172190607.db2.gz FUGDJRDIAHUUSP-AWEZNQCLSA-N 0 2 280.327 3.249 10 0 CGAELN O=c1c2ccsc2[nH]c(=S)n1CC1CCCC1 ZINC000035698630 172366846 /nfs/dbraw/zinc/36/68/46/172366846.db2.gz RUMPFMBEXQHMMZ-UHFFFAOYSA-N 0 2 266.391 3.311 10 0 CGAELN CC(=O)c1cc2c(o1)c(O)ccc2Br ZINC000038880561 174158806 /nfs/dbraw/zinc/15/88/06/174158806.db2.gz FNJDXOOFJCFNSK-UHFFFAOYSA-N 0 2 255.067 3.104 10 0 CGAELN CCC(CC)(c1[nH]cc(C(=O)[O-])[nH+]1)c1ccccc1 ZINC000062784093 521479850 /nfs/dbraw/zinc/47/98/50/521479850.db2.gz KGALLAQEXQAPMT-UHFFFAOYSA-N 0 2 258.321 3.214 10 0 CGAELN CC(C)c1nc2c(n1C)CCN(C(=O)CCC1CCC1)C2 ZINC000176646490 528324015 /nfs/dbraw/zinc/32/40/15/528324015.db2.gz JNSLTAUIMXDWFN-UHFFFAOYSA-N 0 2 289.423 3.009 10 0 CGAELN CC(C)Oc1ccc(CCC[C@H]2SC(=O)NC2=O)cc1 ZINC000034601221 344940727 /nfs/dbraw/zinc/94/07/27/344940727.db2.gz KMKQOVSSKZDYCA-CYBMUJFWSA-N 0 2 293.388 3.148 10 0 CGAELN Oc1c(F)cc(Br)c(Br)c1F ZINC000140505801 346104351 /nfs/dbraw/zinc/10/43/51/346104351.db2.gz ISALEJMQJWWXJL-UHFFFAOYSA-N 0 2 287.885 3.195 10 0 CGAELN CCCc1cc(Nc2ccc(C(=O)[O-])cc2)nc(CC)[nH+]1 ZINC000070455691 369800752 /nfs/dbraw/zinc/80/07/52/369800752.db2.gz FGMIXHRVBWQHLH-UHFFFAOYSA-N 0 2 285.347 3.433 10 0 CGAELN CC1(C)CCc2ccccc2[C@@H]1[NH2+]Cc1c[nH+]c[nH]1 ZINC000130154452 371015090 /nfs/dbraw/zinc/01/50/90/371015090.db2.gz FVSPFNMQDLUAQU-HNNXBMFYSA-N 0 2 255.365 3.213 10 0 CGAELN Cc1cc(C)c(O)c(C(=O)C=C(O)c2ccccc2)c1 ZINC000199881644 376124300 /nfs/dbraw/zinc/12/43/00/376124300.db2.gz MBAMQTKWUXJZDV-UHFFFAOYSA-N 0 2 268.312 3.465 10 0 CGAELN Oc1ccc(Cl)cc1-c1nc(-c2ccccc2)n[nH]1 ZINC000584647582 378396146 /nfs/dbraw/zinc/39/61/46/378396146.db2.gz WXTSXKSBMZTVIQ-UHFFFAOYSA-N 0 2 271.707 3.498 10 0 CGAELN CC(=O)c1c(O)c(Br)cc(Cl)c1F ZINC000232454773 397668116 /nfs/dbraw/zinc/66/81/16/397668116.db2.gz JDGWDSPSXKKRCF-UHFFFAOYSA-N 0 2 267.481 3.150 10 0 CGAELN CC(C)n1c2ccccc2[nH+]c1CCCCC(=O)[O-] ZINC000035323410 172125769 /nfs/dbraw/zinc/12/57/69/172125769.db2.gz GYYUCAWVPMOJIP-UHFFFAOYSA-N 0 2 260.337 3.415 10 0 CGAELN CC(C)(C)n1c(=O)c2c3c(sc2[nH]c1=S)CCC3 ZINC000035697709 172365720 /nfs/dbraw/zinc/36/57/20/172365720.db2.gz ZKPYZJBTYCRFCR-UHFFFAOYSA-N 0 2 280.418 3.364 10 0 CGAELN CC(C)c1[nH+]c2cc(C(=O)[O-])ccc2n1Cc1ccco1 ZINC000037309667 173112568 /nfs/dbraw/zinc/11/25/68/173112568.db2.gz ZQAZXHKPDXKTCU-UHFFFAOYSA-N 0 2 284.315 3.499 10 0 CGAELN CC1(C)C[C@@H]1n1c(=O)c2sccc2[nH]c1=S ZINC000045136150 175313603 /nfs/dbraw/zinc/31/36/03/175313603.db2.gz FYIZUMAQVMLIDP-ZETCQYMHSA-N 0 2 252.364 3.092 10 0 CGAELN Cc1ccc(NS(=O)(=O)c2ccccc2O)cc1Cl ZINC000071652209 176241561 /nfs/dbraw/zinc/24/15/61/176241561.db2.gz XGWJZUMSIPOCKG-UHFFFAOYSA-N 0 2 297.763 3.155 10 0 CGAELN CCC[C@H]1CCn2c3ccc(C(=O)[O-])cc3[nH+]c2C1 ZINC000049455172 283974424 /nfs/dbraw/zinc/97/44/24/283974424.db2.gz ZWKUYZUOQQVGOB-JTQLQIEISA-N 0 2 258.321 3.097 10 0 CGAELN C[C@@H]1CCO[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1O ZINC000226264163 376348266 /nfs/dbraw/zinc/34/82/66/376348266.db2.gz RQBUCNLARLAXQP-KBUNVGBDSA-N 0 2 290.146 3.063 10 0 CGAELN C[C@H](c1ccc(F)cc1)[N@H+]1CCN2CCCC[C@H]2C1 ZINC000246175842 376982047 /nfs/dbraw/zinc/98/20/47/376982047.db2.gz JUYNGNCHZMGPNZ-CJNGLKHVSA-N 0 2 262.372 3.057 10 0 CGAELN Oc1c(F)ccc(Br)c1Br ZINC000218687939 392997451 /nfs/dbraw/zinc/99/74/51/392997451.db2.gz WJCWBKUBJZUBSD-UHFFFAOYSA-N 0 2 269.895 3.056 10 0 CGAELN O=c1[nH][nH]c([C@@H]2C[C@@H]2c2ccccc2)c1Br ZINC000575601292 393201968 /nfs/dbraw/zinc/20/19/68/393201968.db2.gz WGGYGTQXKYVZOQ-RKDXNWHRSA-N 0 2 279.137 3.149 10 0 CGAELN C[C@H]1CC[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2O)O1 ZINC000220549995 270085995 /nfs/dbraw/zinc/08/59/95/270085995.db2.gz KIJZSNJBPGYKOH-QUBYGPBYSA-N 0 2 290.146 3.205 10 0 CGAELN Cc1cc(C)c(C(=O)[O-])c(N2c3ccccc3C[C@@H]2C)[nH+]1 ZINC000037978138 301172524 /nfs/dbraw/zinc/17/25/24/301172524.db2.gz IMEGODXQUGJHMD-LBPRGKRZSA-N 0 2 282.343 3.479 10 0 CGAELN CC(C)c1csc(C(C#N)C(=O)[C@H]2CCCO[C@H]2C)n1 ZINC000192242204 640361022 /nfs/dbraw/zinc/36/10/22/640361022.db2.gz VADSWPGEMSRPNE-SDDRHHMPSA-N 0 2 292.404 3.258 10 0 CGAELN COc1ccc(CNc2ccc(C(=O)[O-])c[nH+]2)cc1Cl ZINC000718929820 977982001 /nfs/dbraw/zinc/98/20/01/977982001.db2.gz KXCZTGSIIHCIPK-UHFFFAOYSA-N 0 2 292.722 3.054 10 0 CGAELN Cc1cc(Nc2cc[nH+]c3[nH]ccc32)c(C(=O)[O-])s1 ZINC000115617386 345972524 /nfs/dbraw/zinc/97/25/24/345972524.db2.gz BPJQDUAVKUCCQM-UHFFFAOYSA-N 0 2 273.317 3.375 10 0 CGAELN O=c1nc(-c2ccnc(Cl)c2F)[nH]c2ccsc21 ZINC000148944616 346129647 /nfs/dbraw/zinc/12/96/47/346129647.db2.gz ZBEGJNSGKTWJKC-UHFFFAOYSA-N 0 2 281.699 3.251 10 0 CGAELN COC(=O)C=C(O)c1ccc(OCc2ccccc2)cc1C ZINC000382707906 346560702 /nfs/dbraw/zinc/56/07/02/346560702.db2.gz VGUUTNAJSXYNQH-UHFFFAOYSA-N 0 2 298.338 3.320 10 0 CGAELN Cc1ccc[nH+]c1Nc1ccc([C@@H](C)C(=O)[O-])cc1 ZINC000026378926 368858306 /nfs/dbraw/zinc/85/83/06/368858306.db2.gz SOXHQTRXRBRDRQ-LLVKDONJSA-N 0 2 256.305 3.322 10 0 CGAELN CC(C)c1cccc(OCc2n[nH]c(=S)o2)c1 ZINC000064871915 369661091 /nfs/dbraw/zinc/66/10/91/369661091.db2.gz MLKWKKXXUCGEDC-UHFFFAOYSA-N 0 2 250.323 3.061 10 0 CGAELN CC(C)c1ccccc1OCc1n[nH]c(=S)o1 ZINC000064871866 369661350 /nfs/dbraw/zinc/66/13/50/369661350.db2.gz PVUYRKNVNMBTHC-UHFFFAOYSA-N 0 2 250.323 3.061 10 0 CGAELN Cc1cc(Cl)ccc1O[C@@H](C)c1n[nH]c(=S)o1 ZINC000064871551 369661552 /nfs/dbraw/zinc/66/15/52/369661552.db2.gz QJXUHCPMBZERND-ZETCQYMHSA-N 0 2 270.741 3.460 10 0 CGAELN CCc1nc(Nc2ccc(C(=O)[O-])cc2)c(CC)c(C)[nH+]1 ZINC000070455694 369800889 /nfs/dbraw/zinc/80/08/89/369800889.db2.gz YHVILDFSZDNZPK-UHFFFAOYSA-N 0 2 285.347 3.352 10 0 CGAELN CCCCCn1cc(C(=O)O)c(=O)c2cc(F)ccc21 ZINC000070460666 369801266 /nfs/dbraw/zinc/80/12/66/369801266.db2.gz YELFZMKBYBCDMT-UHFFFAOYSA-N 0 2 277.295 3.029 10 0 CGAELN CCC1(CNc2nc([C@@H](C)OC)ns2)CCCC1 ZINC000336790955 375939523 /nfs/dbraw/zinc/93/95/23/375939523.db2.gz YUGSZFQNDMBBLA-SNVBAGLBSA-N 0 2 269.414 3.050 10 0 CGAELN Cc1ccc(-c2c(O)c3ccccc3oc2=O)cc1 ZINC000005781732 170139865 /nfs/dbraw/zinc/13/98/65/170139865.db2.gz VFOIMQUAPALECW-UHFFFAOYSA-N 0 2 252.269 3.474 10 0 CGAELN CCC[C@@H](C)n1c(=O)c2sccc2[nH]c1=S ZINC000035697946 172365960 /nfs/dbraw/zinc/36/59/60/172365960.db2.gz ABODSHADYVPYRI-SSDOTTSWSA-N 0 2 254.380 3.482 10 0 CGAELN CCC(CC)n1c(=O)c2sccc2[nH]c1=S ZINC000035698237 172366675 /nfs/dbraw/zinc/36/66/75/172366675.db2.gz CAVVBOOAOFYXMG-UHFFFAOYSA-N 0 2 254.380 3.482 10 0 CGAELN Nc1c(C(=O)[O-])c[nH+]c2cc(C(F)(F)F)c(Cl)cc12 ZINC000072237270 176346236 /nfs/dbraw/zinc/34/62/36/176346236.db2.gz DSMOPLIPYBFLRB-UHFFFAOYSA-N 0 2 290.628 3.187 10 0 CGAELN CCc1[nH+]c2ccccc2n1[C@@H]1CCC[C@@H]1C(=O)[O-] ZINC000062808254 522506685 /nfs/dbraw/zinc/50/66/85/522506685.db2.gz UZJCPLFKNTXPCU-CMPLNLGQSA-N 0 2 258.321 3.025 10 0 CGAELN C[C@@H](NC(=O)C(F)(F)F)c1ccccc1Br ZINC000070266799 369793081 /nfs/dbraw/zinc/79/30/81/369793081.db2.gz QYUVVUZMOWZDRP-ZCFIWIBFSA-N 0 2 296.086 3.189 10 0 CGAELN Clc1csc(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2)c1 ZINC000194482461 542276782 /nfs/dbraw/zinc/27/67/82/542276782.db2.gz XERDGBFGMGVWKW-LBPRGKRZSA-N 0 2 281.812 3.263 10 0 CGAELN Oc1cc(F)c(Br)c(Br)c1F ZINC000307646467 392654184 /nfs/dbraw/zinc/65/41/84/392654184.db2.gz BWTBAMSUZXOQOA-UHFFFAOYSA-N 0 2 287.885 3.195 10 0 CGAELN COc1ccc(C(O)=CC(=O)C(C)(C)C)cc1F ZINC000020375797 171171195 /nfs/dbraw/zinc/17/11/95/171171195.db2.gz INKBEVWHBAMVFZ-UHFFFAOYSA-N 0 2 252.285 3.022 10 0 CGAELN CC(C)CCn1c(=O)c2ccsc2[nH]c1=S ZINC000035697799 172365805 /nfs/dbraw/zinc/36/58/05/172365805.db2.gz GHDDGPSIGSBDLO-UHFFFAOYSA-N 0 2 254.380 3.167 10 0 CGAELN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1Cc1ccccc1F ZINC000036893545 172785200 /nfs/dbraw/zinc/78/52/00/172785200.db2.gz HWLHRFGIROIMLY-UHFFFAOYSA-N 0 2 284.290 3.230 10 0 CGAELN C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1O)C1CC1 ZINC000106456948 270048952 /nfs/dbraw/zinc/04/89/52/270048952.db2.gz BHDFAKLKOJFTEO-LURJTMIESA-N 0 2 274.147 3.227 10 0 CGAELN CC[C@@H](Nc1cc[nH+]c(C(=O)[O-])c1)c1cccs1 ZINC000049532454 522964982 /nfs/dbraw/zinc/96/49/82/522964982.db2.gz AJJDSTSFYQEKMY-SNVBAGLBSA-N 0 2 262.334 3.405 10 0 CGAELN O=C([O-])C1(C[N@@H+]2CCCc3ccccc32)CCCCC1 ZINC000058505351 527554773 /nfs/dbraw/zinc/55/47/73/527554773.db2.gz DQSMASXWNIFNJP-UHFFFAOYSA-N 0 2 273.376 3.474 10 0 CGAELN O=C([O-])C1(C[N@H+]2CCCc3ccccc32)CCCCC1 ZINC000058505351 527554778 /nfs/dbraw/zinc/55/47/78/527554778.db2.gz DQSMASXWNIFNJP-UHFFFAOYSA-N 0 2 273.376 3.474 10 0 CGAELN CCOC(=O)[C@@H]1C(=O)c2ccccc2[C@H]1c1ccccc1 ZINC000005328335 344861059 /nfs/dbraw/zinc/86/10/59/344861059.db2.gz JFQKCBVDQYDXNW-CVEARBPZSA-N 0 2 280.323 3.194 10 0 CGAELN Cc1ccc([C@@H](C)NC(=O)c2cc(F)c(O)c(F)c2)o1 ZINC000176998310 232352130 /nfs/dbraw/zinc/35/21/30/232352130.db2.gz QPQPMZBIJKESJM-MRVPVSSYSA-N 0 2 281.258 3.063 10 0 CGAELN C[C@H]1CC[NH2+]C2(CC[NH+](Cc3ccccc3)CC2)S1 ZINC000159181296 346166667 /nfs/dbraw/zinc/16/66/67/346166667.db2.gz ZEYPVRXITZOMKG-AWEZNQCLSA-N 0 2 276.449 3.094 10 0 CGAELN C[C@H]1CCSC2(CC[NH+](Cc3ccccc3)CC2)[NH2+]1 ZINC000159158034 346167214 /nfs/dbraw/zinc/16/72/14/346167214.db2.gz LLHRFBIXFFYKCD-AWEZNQCLSA-N 0 2 276.449 3.094 10 0 CGAELN Clc1cnc(Nc2nc(-c3ccccn3)cs2)nc1 ZINC000205320795 346282674 /nfs/dbraw/zinc/28/26/74/346282674.db2.gz NIBXGRDCQVHBHE-UHFFFAOYSA-N 0 2 289.751 3.392 10 0 CGAELN CCOC(=O)C=C(O)c1ccc(F)c2ccccc12 ZINC000233685930 346329644 /nfs/dbraw/zinc/32/96/44/346329644.db2.gz JRWOCAAINLYELQ-UHFFFAOYSA-N 0 2 260.264 3.115 10 0 CGAELN COc1cc(C(=O)[O-])[nH+]c(-c2cccc(Cl)c2)c1 ZINC000584630143 346698509 /nfs/dbraw/zinc/69/85/09/346698509.db2.gz ZTXCGJLKGMGNBX-UHFFFAOYSA-N 0 2 263.680 3.109 10 0 CGAELN CCOc1ccc(Br)c(O)c1Br ZINC000575694703 377969268 /nfs/dbraw/zinc/96/92/68/377969268.db2.gz MCMDRRKXXUNILZ-UHFFFAOYSA-N 0 2 295.958 3.316 10 0 CGAELN O=c1c2ccsc2[nH]c(=S)n1[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000070205207 304816452 /nfs/dbraw/zinc/81/64/52/304816452.db2.gz QWHQQEPDPHQHFL-XKSSXDPKSA-N 0 2 278.402 3.482 10 0 CGAELN CCC(CC)c1nc2cc(C(F)F)cc(O)n2n1 ZINC000725243315 544111776 /nfs/dbraw/zinc/11/17/76/544111776.db2.gz WOCSTOJQIOUPOC-UHFFFAOYSA-N 0 2 255.268 3.276 10 0 CGAELN C[C@H]1CC[C@H](C(=O)Nc2cc(Cl)c(O)c(Cl)c2)O1 ZINC000130127141 300053055 /nfs/dbraw/zinc/05/30/55/300053055.db2.gz YDHFNWDGYZATMQ-QUBYGPBYSA-N 0 2 290.146 3.205 10 0 CGAELN CSC[C@H](C)NC(=O)N1CCCC[C@H]1c1nccs1 ZINC000176379352 533774659 /nfs/dbraw/zinc/77/46/59/533774659.db2.gz WIYJAAPIRXKNQL-QWRGUYRKSA-N 0 2 299.465 3.131 10 0 CGAELN CS[C@@H](C)CNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000162702999 533918965 /nfs/dbraw/zinc/91/89/65/533918965.db2.gz VDAOIHVNTFIGGB-LURJTMIESA-N 0 2 294.203 3.180 10 0 CGAELN Cc1cc(C)c(Nc2cccc(C(=O)[O-])[nH+]2)c(C)c1 ZINC000051041839 524307817 /nfs/dbraw/zinc/30/78/17/524307817.db2.gz GOXDDULLBWHKAB-UHFFFAOYSA-N 0 2 256.305 3.449 10 0 CGAELN O=c1c2sccc2[nH]c(=S)n1CCc1ccsc1 ZINC000049185525 527471589 /nfs/dbraw/zinc/47/15/89/527471589.db2.gz JLWVKYXPQNAPMA-UHFFFAOYSA-N 0 2 294.426 3.425 10 0 CGAELN CC(C)c1csc(C(C#N)C(=O)[C@@H]2CCCO[C@H]2C)n1 ZINC000192242192 619769489 /nfs/dbraw/zinc/76/94/89/619769489.db2.gz VADSWPGEMSRPNE-QJPTWQEYSA-N 0 2 292.404 3.258 10 0 CGAELN COc1ccc2[nH+]c3c(cccc3C(=O)[O-])cc2c1 ZINC000034153428 344937765 /nfs/dbraw/zinc/93/77/65/344937765.db2.gz FHXCQKWYCJMBMU-UHFFFAOYSA-N 0 2 253.257 3.095 10 0 CGAELN O=C([O-])c1c2ccccc2[nH+]c2ccc(C3OCCO3)cc21 ZINC000060084301 345210942 /nfs/dbraw/zinc/21/09/42/345210942.db2.gz HWACDIKYKFXESV-UHFFFAOYSA-N 0 2 295.294 3.132 10 0 CGAELN Cc1cc(-c2[nH]c(C(C)(C)C)nc2C(=O)[O-])cc(C)[nH+]1 ZINC000144004694 346116403 /nfs/dbraw/zinc/11/64/03/346116403.db2.gz RESQEGXEDUHZIA-UHFFFAOYSA-N 0 2 273.336 3.084 10 0 CGAELN COc1cc(C(=O)[O-])[nH+]c(-c2ccc(Cl)cc2)c1 ZINC000584629553 346698291 /nfs/dbraw/zinc/69/82/91/346698291.db2.gz KGCPEQDQIRETDA-UHFFFAOYSA-N 0 2 263.680 3.109 10 0 CGAELN Cc1ccc([C@H](CC(=O)[O-])c2c[nH+]c3ccccn32)cc1 ZINC000089200989 370039253 /nfs/dbraw/zinc/03/92/53/370039253.db2.gz SVUDYOLLYCRJNF-AWEZNQCLSA-N 0 2 280.327 3.249 10 0 CGAELN c1nc([C@H]2CCCC[N@H+]2CC2CCCCCC2)n[nH]1 ZINC000186874638 374930739 /nfs/dbraw/zinc/93/07/39/374930739.db2.gz VYNKGFULJUSBLT-CQSZACIVSA-N 0 2 262.401 3.302 10 0 CGAELN c1nc([C@H]2CCCC[N@@H+]2CC2CCCCCC2)n[nH]1 ZINC000186874638 374930752 /nfs/dbraw/zinc/93/07/52/374930752.db2.gz VYNKGFULJUSBLT-CQSZACIVSA-N 0 2 262.401 3.302 10 0 CGAELN O=C([O-])CCCCc1[nH]c2ccc(Br)cc2[nH+]1 ZINC000037441012 173210300 /nfs/dbraw/zinc/21/03/00/173210300.db2.gz GZAJZCKSSUHSLG-UHFFFAOYSA-N 0 2 297.152 3.123 10 0 CGAELN CC(C)c1[nH+]c(-c2ccccc2F)c(C(=O)[O-])n1C ZINC000144039542 346116802 /nfs/dbraw/zinc/11/68/02/346116802.db2.gz XGAOMTQWRFXXEK-UHFFFAOYSA-N 0 2 262.284 3.048 10 0 CGAELN O=C([O-])C(=O)CCCCc1ccc([NH+]2CCCCC2)cc1 ZINC000584661560 346706565 /nfs/dbraw/zinc/70/65/65/346706565.db2.gz SGPZRMHVZHIQAG-UHFFFAOYSA-N 0 2 289.375 3.043 10 0 CGAELN C[C@H](NC(=O)C(F)(F)F)c1ccccc1Br ZINC000070266798 369793124 /nfs/dbraw/zinc/79/31/24/369793124.db2.gz QYUVVUZMOWZDRP-LURJTMIESA-N 0 2 296.086 3.189 10 0 CGAELN Cc1ccc(-c2nc(Cl)c(O)c(Cl)n2)cc1 ZINC000211723452 376134984 /nfs/dbraw/zinc/13/49/84/376134984.db2.gz MSWMMNTUBXLCLJ-UHFFFAOYSA-N 0 2 255.104 3.464 10 0 CGAELN CCCc1[nH+]c2cc(C(=O)[O-])ccc2n1[C@@H]1C[C@H]1C ZINC000052295260 521542393 /nfs/dbraw/zinc/54/23/93/521542393.db2.gz QUNNTPZRYBWRRZ-NOZJJQNGSA-N 0 2 258.321 3.268 10 0 CGAELN C[C@H]([NH2+]c1ccc(N)c(C(=O)[O-])c1)c1ccsc1 ZINC000061372189 525653068 /nfs/dbraw/zinc/65/30/68/525653068.db2.gz JYTRKUXTFUASGX-QMMMGPOBSA-N 0 2 262.334 3.202 10 0 CGAELN CC(C)c1csc(C(C#N)C(=O)[C@H]2CCCO[C@@H]2C)n1 ZINC000192242198 640360367 /nfs/dbraw/zinc/36/03/67/640360367.db2.gz VADSWPGEMSRPNE-GRYCIOLGSA-N 0 2 292.404 3.258 10 0 CGAELN O=C(C=C(O)c1ccccc1)OCc1ccccc1 ZINC000034398346 344939127 /nfs/dbraw/zinc/93/91/27/344939127.db2.gz OSYSOBUYNHXSMK-UHFFFAOYSA-N 0 2 254.285 3.003 10 0 CGAELN O=c1[nH]cc(F)c2nc(-c3c(Cl)cccc3Cl)[nH]c21 ZINC000095934797 370202010 /nfs/dbraw/zinc/20/20/10/370202010.db2.gz CZPQIMCFBKKPTG-UHFFFAOYSA-N 0 2 298.104 3.364 10 0 CGAELN CC(=O)c1cc(C(F)(F)F)c(O)cc1OC(F)F ZINC000575661870 377938076 /nfs/dbraw/zinc/93/80/76/377938076.db2.gz NVFCVUBDICXSDT-UHFFFAOYSA-N 0 2 270.153 3.215 10 0 CGAELN O=C([O-])c1ccc[nH+]c1N[C@@H]1CCCc2ccccc21 ZINC000048176332 416445065 /nfs/dbraw/zinc/44/50/65/416445065.db2.gz VVXXJRDFUBNBJS-CQSZACIVSA-N 0 2 268.316 3.269 10 0 CGAELN Cc1[nH]nc2ccc(-c3cc(O)cnc3Cl)cc12 ZINC000066054859 293128035 /nfs/dbraw/zinc/12/80/35/293128035.db2.gz RNHQBGVVESYQDI-UHFFFAOYSA-N 0 2 259.696 3.292 10 0 CGAELN O=CC1=C(O)c2ccccc2O[C@@H]1c1ccccc1 ZINC000039279108 344958884 /nfs/dbraw/zinc/95/88/84/344958884.db2.gz JSLCBUREUDLJKN-IVOILVROSA-N 0 2 252.269 3.445 10 0 CGAELN Cn1c(C(=O)[O-])c(-c2ccccc2)[nH+]c1C(C)(C)C ZINC000144060298 346116711 /nfs/dbraw/zinc/11/67/11/346116711.db2.gz VZPDQPZIOXUWQO-UHFFFAOYSA-N 0 2 258.321 3.083 10 0 CGAELN O=S1(=O)NC(C[C@@H]2C=CCC2)=Nc2ccc(Cl)cc21 ZINC000584625540 346697169 /nfs/dbraw/zinc/69/71/69/346697169.db2.gz RAOVOKZLPZCJOS-SECBINFHSA-N 0 2 296.779 3.018 10 0 CGAELN Cc1ccc([C@@H](CC(=O)[O-])c2c[nH+]c3ccccn32)cc1 ZINC000089200987 370039400 /nfs/dbraw/zinc/03/94/00/370039400.db2.gz SVUDYOLLYCRJNF-CQSZACIVSA-N 0 2 280.327 3.249 10 0 CGAELN CCOC(=O)C=C(O)c1ccc(C)c2ccccc12 ZINC000575358935 377887352 /nfs/dbraw/zinc/88/73/52/377887352.db2.gz YVYDLGVECCDIMB-UHFFFAOYSA-N 0 2 256.301 3.284 10 0 CGAELN CC(=O)c1cc(C(F)(F)F)c(O)cc1Br ZINC000575690779 377964965 /nfs/dbraw/zinc/96/49/65/377964965.db2.gz CCQPCSFSDRNJAA-UHFFFAOYSA-N 0 2 283.043 3.376 10 0 CGAELN CCc1c(C)ccc(I)c1S ZINC000575704538 377977228 /nfs/dbraw/zinc/97/72/28/377977228.db2.gz ARYWEGDGITXJAC-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN CCn1cc(C(=O)O)c(=O)c2cc(-c3ccccc3)sc21 ZINC000035570247 172266169 /nfs/dbraw/zinc/26/61/69/172266169.db2.gz BAUUZRJPTLVHQP-UHFFFAOYSA-N 0 2 299.351 3.448 10 0 CGAELN C[C@@H](c1cccc(Cl)c1)[N@H+](C)Cc1nc(C(=O)[O-])co1 ZINC000386821566 336180057 /nfs/dbraw/zinc/18/00/57/336180057.db2.gz QXGMZLFWKQFAMZ-VIFPVBQESA-N 0 2 294.738 3.219 10 0 CGAELN C[C@@H](c1cccc(Cl)c1)[N@@H+](C)Cc1nc(C(=O)[O-])co1 ZINC000386821566 336180060 /nfs/dbraw/zinc/18/00/60/336180060.db2.gz QXGMZLFWKQFAMZ-VIFPVBQESA-N 0 2 294.738 3.219 10 0 CGAELN CCC(CC)[C@@H](C)[NH2+]c1cc(C(=O)[O-])c(N)cc1F ZINC000104434724 186000973 /nfs/dbraw/zinc/00/09/73/186000973.db2.gz ZEXPOZRIDRKXSQ-MRVPVSSYSA-N 0 2 268.332 3.343 10 0 CGAELN CCc1ccc([C@H]2CCCC[N@H+]2CCn2cc[nH+]c2)o1 ZINC000131460366 371109472 /nfs/dbraw/zinc/10/94/72/371109472.db2.gz LCWCZAQNOLTOQV-OAHLLOKOSA-N 0 2 273.380 3.266 10 0 CGAELN CC(=O)c1cc(Br)c(O)cc1OC(F)(F)F ZINC000575689793 377965819 /nfs/dbraw/zinc/96/58/19/377965819.db2.gz FTOJVYGFMMQDII-UHFFFAOYSA-N 0 2 299.042 3.256 10 0 CGAELN CCC(=O)C(C)=C(O)c1cccc(Br)c1 ZINC000232824188 542306473 /nfs/dbraw/zinc/30/64/73/542306473.db2.gz ZARLUUJXVMRKKT-MRVPVSSYSA-N 0 2 269.138 3.247 10 0 CGAELN Cc1[nH]n(C)c(=O)c1-c1cc(Cl)ccc1Cl ZINC000675053451 543311496 /nfs/dbraw/zinc/31/14/96/543311496.db2.gz HLWMRHDLYWCWMH-UHFFFAOYSA-N 0 2 257.120 3.408 10 0 CGAELN CC1=NN(C)C(=O)C1c1cc(Cl)ccc1Cl ZINC000675053451 543311498 /nfs/dbraw/zinc/31/14/98/543311498.db2.gz HLWMRHDLYWCWMH-UHFFFAOYSA-N 0 2 257.120 3.408 10 0 CGAELN CCOC(=O)C=C(O)c1ccccc1Cc1ccccc1 ZINC000038615336 174149788 /nfs/dbraw/zinc/14/97/88/174149788.db2.gz LTHMGKHLRDMBNS-UHFFFAOYSA-N 0 2 282.339 3.413 10 0 CGAELN CC(C)c1ccc(NS(=O)(=O)c2ccccc2O)cc1 ZINC000071647895 176240484 /nfs/dbraw/zinc/24/04/84/176240484.db2.gz XFDBPORISUNHEW-UHFFFAOYSA-N 0 2 291.372 3.316 10 0 CGAELN O=C([O-])c1ccc(N[C@@H]2CCCc3ccccc32)[nH+]c1 ZINC000051633086 416478738 /nfs/dbraw/zinc/47/87/38/416478738.db2.gz SOMFZJQKVWBVHF-CQSZACIVSA-N 0 2 268.316 3.269 10 0 CGAELN CCC[C@@H](C)c1nc2cc(C(F)F)cc(O)n2n1 ZINC000725243239 544111881 /nfs/dbraw/zinc/11/18/81/544111881.db2.gz RJKHSCKDDPXOGZ-SSDOTTSWSA-N 0 2 255.268 3.276 10 0 CGAELN Cc1ccc(Cl)cc1Nc1cccc(C(=O)[O-])[nH+]1 ZINC000051041763 524759595 /nfs/dbraw/zinc/75/95/95/524759595.db2.gz HUFFXOPNNLATEQ-UHFFFAOYSA-N 0 2 262.696 3.485 10 0 CGAELN C[S@@](=O)CC(=O)c1cc2c(cccc2Cl)s1 ZINC000049067993 525360359 /nfs/dbraw/zinc/36/03/59/525360359.db2.gz LRHFAAMLYNDUCD-INIZCTEOSA-N 0 2 272.778 3.116 10 0 CGAELN C[C@@H]1CC[N@H+](Cc2ccsc2Cl)[C@H](C(=O)[O-])C1 ZINC000687976407 976159093 /nfs/dbraw/zinc/15/90/93/976159093.db2.gz AHNXDSAWXXMKLI-SCZZXKLOSA-N 0 2 273.785 3.087 10 0 CGAELN C[C@@H]1CC[N@@H+](Cc2ccsc2Cl)[C@H](C(=O)[O-])C1 ZINC000687976407 976159102 /nfs/dbraw/zinc/15/91/02/976159102.db2.gz AHNXDSAWXXMKLI-SCZZXKLOSA-N 0 2 273.785 3.087 10 0 CGAELN O=CC1=C(O)c2ccccc2O[C@H]1c1ccccc1 ZINC000039279109 344958784 /nfs/dbraw/zinc/95/87/84/344958784.db2.gz JSLCBUREUDLJKN-DDKJEQMHSA-N 0 2 252.269 3.445 10 0 CGAELN Cc1ccc(Nc2ccc([C@H](C)C(=O)[O-])cc2)[nH+]c1 ZINC000026377338 368858189 /nfs/dbraw/zinc/85/81/89/368858189.db2.gz LNFVXZSPQXOYDC-NSHDSACASA-N 0 2 256.305 3.322 10 0 CGAELN O=C(c1cc(F)c(O)c(F)c1)N1CCC[C@@H]1c1ccco1 ZINC000186815451 374922375 /nfs/dbraw/zinc/92/23/75/374922375.db2.gz BHVSYPAILZOIQL-GFCCVEGCSA-N 0 2 293.269 3.241 10 0 CGAELN CCOC(=O)c1cc(=O)c2cc(Cl)c(Cl)cc2[nH]1 ZINC000575448947 377913318 /nfs/dbraw/zinc/91/33/18/377913318.db2.gz QCPFHBJJBRCWDT-UHFFFAOYSA-N 0 2 286.114 3.012 10 0 CGAELN CCCCN(CCCC)c1[nH+]cccc1C(=O)[O-] ZINC000020486043 171225271 /nfs/dbraw/zinc/22/52/71/171225271.db2.gz KPNQNOLRQYBCIR-UHFFFAOYSA-N 0 2 250.342 3.186 10 0 CGAELN O=C([O-])C[C@H](c1c[nH+]c2ccccn21)c1ccccc1F ZINC000035416261 172190377 /nfs/dbraw/zinc/19/03/77/172190377.db2.gz XFHXEANZJWXAKJ-LBPRGKRZSA-N 0 2 284.290 3.080 10 0 CGAELN O=c1nc(CNc2cccc(Cl)c2)[nH]c2ccsc21 ZINC000037328640 173129024 /nfs/dbraw/zinc/12/90/24/173129024.db2.gz GTQCGHPZEKGLMN-UHFFFAOYSA-N 0 2 291.763 3.250 10 0 CGAELN CC(C)Cn1c2cc(C(=O)[O-])ccc2[nH+]c1C1CC1 ZINC000082568062 178099295 /nfs/dbraw/zinc/09/92/95/178099295.db2.gz IHRXLUKSQRJZTQ-UHFFFAOYSA-N 0 2 258.321 3.268 10 0 CGAELN CCCn1c2cc(C(=O)[O-])ccc2[nH+]c1C(C)(C)C ZINC000082569616 178104677 /nfs/dbraw/zinc/10/46/77/178104677.db2.gz LMKMGOBXOBAIFK-UHFFFAOYSA-N 0 2 260.337 3.442 10 0 CGAELN Oc1c(Br)cc(F)cc1C(F)(F)F ZINC000095080695 370171079 /nfs/dbraw/zinc/17/10/79/370171079.db2.gz KZXJVEXPMOPLQG-UHFFFAOYSA-N 0 2 258.996 3.313 10 0 CGAELN Cc1ccccc1[C@H](C)Nc1[nH+]cccc1C(=O)[O-] ZINC000042316313 541871221 /nfs/dbraw/zinc/87/12/21/541871221.db2.gz SKFSXJKNXQEPPM-NSHDSACASA-N 0 2 256.305 3.261 10 0 CGAELN CC1=NN(C)C(=O)C1c1ccc(Cl)cc1Cl ZINC000256003406 190001072 /nfs/dbraw/zinc/00/10/72/190001072.db2.gz TZFAYXJPKNPNJW-UHFFFAOYSA-N 0 2 257.120 3.408 10 0 CGAELN Cc1[nH]n(C)c(=O)c1-c1ccc(Cl)cc1Cl ZINC000256003406 190001073 /nfs/dbraw/zinc/00/10/73/190001073.db2.gz TZFAYXJPKNPNJW-UHFFFAOYSA-N 0 2 257.120 3.408 10 0 CGAELN COc1cc(OC)c([NH2+]CCCCC(=O)[O-])cc1Cl ZINC000020474542 171218772 /nfs/dbraw/zinc/21/87/72/171218772.db2.gz KBRFAUDRNXKWDF-UHFFFAOYSA-N 0 2 287.743 3.024 10 0 CGAELN Cc1sc2[nH]c(=S)n(CC(F)(F)F)c(=O)c2c1C ZINC000035698110 172365903 /nfs/dbraw/zinc/36/59/03/172365903.db2.gz HORSKKSHQWEGOX-UHFFFAOYSA-N 0 2 294.323 3.300 10 0 CGAELN O=C([O-])c1cccc(Cn2cc[nH+]c2-c2ccccc2)c1 ZINC000040228289 174208913 /nfs/dbraw/zinc/20/89/13/174208913.db2.gz DTXVTPQXZYHOIY-UHFFFAOYSA-N 0 2 278.311 3.297 10 0 CGAELN CC1(C)C[C@H]1n1c(=O)c2sccc2[nH]c1=S ZINC000045136151 175313689 /nfs/dbraw/zinc/31/36/89/175313689.db2.gz FYIZUMAQVMLIDP-SSDOTTSWSA-N 0 2 252.364 3.092 10 0 CGAELN CCOc1ccc2[nH+]c(Nc3ccc(C(=O)[O-])cc3)[nH]c2c1 ZINC000045918805 175386346 /nfs/dbraw/zinc/38/63/46/175386346.db2.gz MXTOISSQEWGDQV-UHFFFAOYSA-N 0 2 297.314 3.403 10 0 CGAELN CS[C@H](C)CNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000162703137 534057835 /nfs/dbraw/zinc/05/78/35/534057835.db2.gz VDAOIHVNTFIGGB-ZCFIWIBFSA-N 0 2 294.203 3.180 10 0 CGAELN CCc1[nH+]c2ccccc2n1[C@@H]1CCC[C@H]1C(=O)[O-] ZINC000062808256 522508046 /nfs/dbraw/zinc/50/80/46/522508046.db2.gz UZJCPLFKNTXPCU-ZYHUDNBSSA-N 0 2 258.321 3.025 10 0 CGAELN Cc1ccccc1[C@@H](C)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000049526968 525360917 /nfs/dbraw/zinc/36/09/17/525360917.db2.gz FWNHCNCZDMEWKS-LLVKDONJSA-N 0 2 256.305 3.261 10 0 CGAELN Cc1cc2[nH+]cn([C@H]3CCC[C@H]3C(=O)[O-])c2cc1C ZINC000062757628 525686471 /nfs/dbraw/zinc/68/64/71/525686471.db2.gz FQRIWZJJNYPWJA-YPMHNXCESA-N 0 2 258.321 3.079 10 0 CGAELN C[NH+](C)c1ccc(NCc2csc(C(=O)[O-])c2)cc1 ZINC000689186467 976238566 /nfs/dbraw/zinc/23/85/66/976238566.db2.gz GUIVYFWDETXRIC-UHFFFAOYSA-N 0 2 276.361 3.124 10 0 CGAELN Cc1ccc(CN(C)C(=O)c2c(O)cc(F)cc2F)s1 ZINC000102791643 345918663 /nfs/dbraw/zinc/91/86/63/345918663.db2.gz HKTXQYNJECIFLE-UHFFFAOYSA-N 0 2 297.326 3.313 10 0 CGAELN Nc1[nH+]cccc1-c1cc2cc(C(=O)[O-])ccc2s1 ZINC000584596608 346687679 /nfs/dbraw/zinc/68/76/79/346687679.db2.gz GAKIWTJVSQOFQB-UHFFFAOYSA-N 0 2 270.313 3.244 10 0 CGAELN CCOC(=O)[C@@H](C)C(=O)c1cccc2ccccc21 ZINC000584620812 346695898 /nfs/dbraw/zinc/69/58/98/346695898.db2.gz YGIUFWZBRWWVNL-NSHDSACASA-N 0 2 256.301 3.222 10 0 CGAELN CCOC(=O)C(C)=C(O)c1cccc2ccccc21 ZINC000584620812 346695900 /nfs/dbraw/zinc/69/59/00/346695900.db2.gz YGIUFWZBRWWVNL-NSHDSACASA-N 0 2 256.301 3.222 10 0 CGAELN O=S1(=O)NC(C[C@H]2C=CCC2)=Nc2ccc(Cl)cc21 ZINC000584625545 346697471 /nfs/dbraw/zinc/69/74/71/346697471.db2.gz RAOVOKZLPZCJOS-VIFPVBQESA-N 0 2 296.779 3.018 10 0 CGAELN CCCCCc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c1 ZINC000027524264 368872897 /nfs/dbraw/zinc/87/28/97/368872897.db2.gz QUFHZIYHJAKYTE-UONOGXRCSA-N 0 2 279.405 3.208 10 0 CGAELN O=c1c(-c2nn[nH]n2)coc2ccc(C3CCCCC3)cc21 ZINC000169346501 372630065 /nfs/dbraw/zinc/63/00/65/372630065.db2.gz QZTNLXJTIQFBDS-UHFFFAOYSA-N 0 2 296.330 3.021 10 0 CGAELN Cc1[nH]n(C)c(=O)c1-c1cc(Br)ccc1F ZINC000675055277 543311643 /nfs/dbraw/zinc/31/16/43/543311643.db2.gz YWFKIZDPVNBHNP-UHFFFAOYSA-N 0 2 285.116 3.003 10 0 CGAELN Cc1[nH]n(C)c(=O)c1-c1cc(Br)c(C)s1 ZINC000675054159 543311895 /nfs/dbraw/zinc/31/18/95/543311895.db2.gz NWGWMXGORMTKTE-UHFFFAOYSA-N 0 2 287.182 3.234 10 0 CGAELN CCOC(=O)[C@@H](C(=O)c1ccc(OCC)cc1)C(C)C ZINC000675072444 543313052 /nfs/dbraw/zinc/31/30/52/543313052.db2.gz GSSHBLAJDOOPKF-CQSZACIVSA-N 0 2 278.348 3.103 10 0 CGAELN CCOC(=O)C(=C(O)c1ccc(OCC)cc1)C(C)C ZINC000675072444 543313056 /nfs/dbraw/zinc/31/30/56/543313056.db2.gz GSSHBLAJDOOPKF-CQSZACIVSA-N 0 2 278.348 3.103 10 0 CGAELN O=c1cc(-c2ccc(F)cc2)oc2cc(O)cc(O)c12 ZINC000006536310 170211333 /nfs/dbraw/zinc/21/13/33/170211333.db2.gz XSYORHATJHJUAA-UHFFFAOYSA-N 0 2 272.231 3.010 10 0 CGAELN O=c1cc(O)cc2oc(-c3ccc(F)cc3)cc(O)c1-2 ZINC000006536310 170211334 /nfs/dbraw/zinc/21/13/34/170211334.db2.gz XSYORHATJHJUAA-UHFFFAOYSA-N 0 2 272.231 3.010 10 0 CGAELN Cc1ccccc1[C@H](CC(=O)[O-])c1c[nH+]c2ccccn21 ZINC000035416267 172190578 /nfs/dbraw/zinc/19/05/78/172190578.db2.gz HSRFBMOSHGKBSX-AWEZNQCLSA-N 0 2 280.327 3.249 10 0 CGAELN O=C([O-])c1ccc2c(c1)[nH+]c(C1CC1)n2CC(F)(F)F ZINC000036893537 172785297 /nfs/dbraw/zinc/78/52/97/172785297.db2.gz FAXSWNVYVGYJHJ-UHFFFAOYSA-N 0 2 284.237 3.174 10 0 CGAELN C[C@@H]1C[C@@H](Oc2cc[nH+]c(C(=O)[O-])c2)CC(C)(C)C1 ZINC000037323888 173124114 /nfs/dbraw/zinc/12/41/14/173124114.db2.gz CSQIPPUKFRUAQK-ZYHUDNBSSA-N 0 2 263.337 3.373 10 0 CGAELN C[C@@H]1C[C@H](Oc2cc[nH+]c(C(=O)[O-])c2)CC(C)(C)C1 ZINC000037323886 173124247 /nfs/dbraw/zinc/12/42/47/173124247.db2.gz CSQIPPUKFRUAQK-PWSUYJOCSA-N 0 2 263.337 3.373 10 0 CGAELN C[C@H](NC(=O)c1c(O)cc(F)cc1F)c1cccs1 ZINC000049446037 416472466 /nfs/dbraw/zinc/47/24/66/416472466.db2.gz WZJCOEQNMLKQGL-ZETCQYMHSA-N 0 2 283.299 3.223 10 0 CGAELN Cc1cc(O[C@H](C)C(=O)[O-])c2c(Cl)ccc(C)c2[nH+]1 ZINC000053994902 301378305 /nfs/dbraw/zinc/37/83/05/301378305.db2.gz SFCGLFSCHINBSJ-SECBINFHSA-N 0 2 279.723 3.357 10 0 CGAELN Nc1[nH+]cc(-c2ccc(Cl)cc2Cl)cc1C(=O)[O-] ZINC000065348586 303504713 /nfs/dbraw/zinc/50/47/13/303504713.db2.gz SHDRMZLFGSONSU-UHFFFAOYSA-N 0 2 283.114 3.336 10 0 CGAELN O=c1[nH]c2ccccc2c(-c2ccccc2F)c1O ZINC000136538815 346091835 /nfs/dbraw/zinc/09/18/35/346091835.db2.gz RKDRQIIADWANKU-UHFFFAOYSA-N 0 2 255.248 3.040 10 0 CGAELN C[C@H](Cc1[nH]c2ccc(C(=O)[O-])cc2[nH+]1)C(C)(C)C ZINC000104441643 186003025 /nfs/dbraw/zinc/00/30/25/186003025.db2.gz XADRZDBDTSRBAQ-SECBINFHSA-N 0 2 260.337 3.486 10 0 CGAELN COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1 ZINC000014811807 368685105 /nfs/dbraw/zinc/68/51/05/368685105.db2.gz JQQULYXWXRNRAX-UHFFFAOYSA-N 0 2 298.294 3.183 10 0 CGAELN Cc1cccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)c1 ZINC000070460642 369801411 /nfs/dbraw/zinc/80/14/11/369801411.db2.gz DMHJJQKXEJDQRK-UHFFFAOYSA-N 0 2 293.322 3.056 10 0 CGAELN Clc1ccsc1C[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000194482416 542276204 /nfs/dbraw/zinc/27/62/04/542276204.db2.gz DYUQGSLUKAPIFY-LLVKDONJSA-N 0 2 281.812 3.263 10 0 CGAELN O=C([O-])/C=C/c1[nH+]c(-c2cccs2)n2ccccc12 ZINC000020267962 171123891 /nfs/dbraw/zinc/12/38/91/171123891.db2.gz IJMDVVXLQRAOLM-VOTSOKGWSA-N 0 2 270.313 3.161 10 0 CGAELN C[C@H](c1cccnc1)n1c(=O)c2sccc2[nH]c1=S ZINC000035698692 172366505 /nfs/dbraw/zinc/36/65/05/172366505.db2.gz AXAMRSUAQAYMBD-MRVPVSSYSA-N 0 2 289.385 3.125 10 0 CGAELN C[C@H]1C[C@H](Oc2cc[nH+]c(C(=O)[O-])c2)CC(C)(C)C1 ZINC000037323887 173124506 /nfs/dbraw/zinc/12/45/06/173124506.db2.gz CSQIPPUKFRUAQK-JQWIXIFHSA-N 0 2 263.337 3.373 10 0 CGAELN CC(C)(C)NC(=O)c1ccc(Cl)c(Cl)c1O ZINC000179366196 278369013 /nfs/dbraw/zinc/36/90/13/278369013.db2.gz WWVCSEOCAYBRFT-UHFFFAOYSA-N 0 2 262.136 3.227 10 0 CGAELN CCC(C)(C)[C@@H]1CC[C@H](C(=O)[O-])[C@H](n2cc[nH+]c2)C1 ZINC000062757440 521362328 /nfs/dbraw/zinc/36/23/28/521362328.db2.gz ZQFRNAGUPXFLKB-FRRDWIJNSA-N 0 2 264.369 3.361 10 0 CGAELN Cc1nc(C[N@@H+](C)Cc2ccc(C(=O)[O-])cc2)c(C)s1 ZINC000692511876 976517525 /nfs/dbraw/zinc/51/75/25/976517525.db2.gz QMUDNLJKVACMMQ-UHFFFAOYSA-N 0 2 290.388 3.090 10 0 CGAELN Cc1nc(C[N@H+](C)Cc2ccc(C(=O)[O-])cc2)c(C)s1 ZINC000692511876 976517536 /nfs/dbraw/zinc/51/75/36/976517536.db2.gz QMUDNLJKVACMMQ-UHFFFAOYSA-N 0 2 290.388 3.090 10 0 CGAELN CCC1CCC(NC(=O)c2cc(F)c(O)c(F)c2)CC1 ZINC000186568957 282551733 /nfs/dbraw/zinc/55/17/33/282551733.db2.gz XYRTYKBIWNHFNG-UHFFFAOYSA-N 0 2 283.318 3.369 10 0 CGAELN O=c1c2ccsc2[nH]c(=S)n1Cc1ccccc1 ZINC000035122429 368999250 /nfs/dbraw/zinc/99/92/50/368999250.db2.gz SHCIJPDOAPFUBD-UHFFFAOYSA-N 0 2 274.370 3.169 10 0 CGAELN CCc1nc(Nc2cccc(C(=O)[O-])c2)c(C)c(C)[nH+]1 ZINC000070455762 369801462 /nfs/dbraw/zinc/80/14/62/369801462.db2.gz ICTYSHGSYJEUTI-UHFFFAOYSA-N 0 2 271.320 3.098 10 0 CGAELN Cc1nc(Nc2cccc(C(=O)[O-])c2)cc(C(C)C)[nH+]1 ZINC000070455751 369801597 /nfs/dbraw/zinc/80/15/97/369801597.db2.gz UZGJWKOZQOZEHS-UHFFFAOYSA-N 0 2 271.320 3.350 10 0 CGAELN Cc1cc(C[N@@H+]2CC[C@@H](C)[C@@H](n3cc[nH+]c3)C2)ccc1F ZINC000247062824 377152616 /nfs/dbraw/zinc/15/26/16/377152616.db2.gz VKGAAKDGQLTDEG-DYVFJYSZSA-N 0 2 287.382 3.414 10 0 CGAELN CCOC(=O)C=C(O)c1cc(C)c(Cl)c(C)c1 ZINC000575357875 377886343 /nfs/dbraw/zinc/88/63/43/377886343.db2.gz YUBNKIAHXSJJQV-UHFFFAOYSA-N 0 2 254.713 3.093 10 0 CGAELN C[C@H](c1cccnc1)n1c(=O)c2ccsc2[nH]c1=S ZINC000035698695 172366825 /nfs/dbraw/zinc/36/68/25/172366825.db2.gz LECMKXAUNPKWKL-MRVPVSSYSA-N 0 2 289.385 3.125 10 0 CGAELN CC(C)[C@@H](C)n1c(=O)c2sccc2[nH]c1=S ZINC000035698389 172367091 /nfs/dbraw/zinc/36/70/91/172367091.db2.gz SANYXSQBPOQSTA-SSDOTTSWSA-N 0 2 254.380 3.338 10 0 CGAELN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1-c1cccc(F)c1 ZINC000037309436 173112168 /nfs/dbraw/zinc/11/21/68/173112168.db2.gz AWQSKLJLMPOLKA-UHFFFAOYSA-N 0 2 270.263 3.171 10 0 CGAELN COc1ccc(Nc2cc[nH+]c(C(=O)[O-])c2)cc1Cl ZINC000037323923 173124315 /nfs/dbraw/zinc/12/43/15/173124315.db2.gz RPELQGOXOYDOGT-UHFFFAOYSA-N 0 2 278.695 3.185 10 0 CGAELN O=c1c2sccc2[nH]c(=S)n1C1CCCC1 ZINC000035698233 304816773 /nfs/dbraw/zinc/81/67/73/304816773.db2.gz VTBGCIIHFGTJKO-UHFFFAOYSA-N 0 2 252.364 3.236 10 0 CGAELN C[C@@H]([NH2+][C@@H](c1ccco1)c1ccc(Cl)s1)C(=O)[O-] ZINC000049357644 525629832 /nfs/dbraw/zinc/62/98/32/525629832.db2.gz ZZIRGVRZQRVGGZ-HQJQHLMTSA-N 0 2 285.752 3.147 10 0 CGAELN C[C@@H](Nc1cc[nH+]c(C(=O)[O-])c1)c1ccccc1F ZINC000049532415 525721184 /nfs/dbraw/zinc/72/11/84/525721184.db2.gz IYTOPVWMIYVQRV-SECBINFHSA-N 0 2 260.268 3.092 10 0 CGAELN Cc1ccc([C@H](C)NC(=O)c2cc(F)c(O)c(F)c2)o1 ZINC000176998329 232352244 /nfs/dbraw/zinc/35/22/44/232352244.db2.gz QPQPMZBIJKESJM-QMMMGPOBSA-N 0 2 281.258 3.063 10 0 CGAELN O=c1c2oc3ccccc3c2[nH]c(=S)n1C1CC1 ZINC000020132151 368804953 /nfs/dbraw/zinc/80/49/53/368804953.db2.gz BDUPIMSGZWIBIW-UHFFFAOYSA-N 0 2 258.302 3.140 10 0 CGAELN CCCCCc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000027524039 368872450 /nfs/dbraw/zinc/87/24/50/368872450.db2.gz KVROBRUTEIRCHI-UONOGXRCSA-N 0 2 279.405 3.208 10 0 CGAELN O=Cc1c(C(F)(F)F)cc(O)cc1C(F)(F)F ZINC000575339869 377881211 /nfs/dbraw/zinc/88/12/11/377881211.db2.gz DVEAOODDKWXNEC-UHFFFAOYSA-N 0 2 258.117 3.242 10 0 CGAELN Oc1c(Br)ccc(OC(F)F)c1Cl ZINC000575675675 377950668 /nfs/dbraw/zinc/95/06/68/377950668.db2.gz GRAWAKPWBQJQMQ-UHFFFAOYSA-N 0 2 273.460 3.410 10 0 CGAELN Cc1cc([C@H](C)C(=O)[O-])ccc1Nc1cccc[nH+]1 ZINC000026378355 171480928 /nfs/dbraw/zinc/48/09/28/171480928.db2.gz OCOMSNRMRIHAQJ-NSHDSACASA-N 0 2 256.305 3.322 10 0 CGAELN CCC[C@@H](C)n1c(=O)c2ccsc2[nH]c1=S ZINC000035697950 172365466 /nfs/dbraw/zinc/36/54/66/172365466.db2.gz SJUNKZJULIOBFN-SSDOTTSWSA-N 0 2 254.380 3.482 10 0 CGAELN C[C@@H](c1ccc(F)cc1)n1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000040351398 174244977 /nfs/dbraw/zinc/24/49/77/174244977.db2.gz RBVWONNVTHACRH-JTQLQIEISA-N 0 2 284.290 3.483 10 0 CGAELN CC(C)n1c(=[NH2+])[n-]nc1SC[C@H]1CCC[C@H](C)C1 ZINC000381015167 336043984 /nfs/dbraw/zinc/04/39/84/336043984.db2.gz NIUPBGIXQDTPEY-QWRGUYRKSA-N 0 2 268.430 3.190 10 0 CGAELN C[C@@H](Nc1ccc(C(=O)[O-])c[nH+]1)c1cccc(F)c1 ZINC000049532423 525701565 /nfs/dbraw/zinc/70/15/65/525701565.db2.gz XWMLWDSYLHDFFP-SECBINFHSA-N 0 2 260.268 3.092 10 0 CGAELN O=c1cc(-c2ccccc2F)oc2cc(O)cc(O)c12 ZINC000029558649 368896398 /nfs/dbraw/zinc/89/63/98/368896398.db2.gz ZQSWFSQWSMTPAG-UHFFFAOYSA-N 0 2 272.231 3.010 10 0 CGAELN O=c1cc(O)cc2oc(-c3ccccc3F)cc(O)c1-2 ZINC000029558649 368896403 /nfs/dbraw/zinc/89/64/03/368896403.db2.gz ZQSWFSQWSMTPAG-UHFFFAOYSA-N 0 2 272.231 3.010 10 0 CGAELN CC(C)c1cc(N2CCCC[C@@H]2C(=O)[O-])nc(C(C)C)[nH+]1 ZINC000070452265 369800109 /nfs/dbraw/zinc/80/01/09/369800109.db2.gz GHYPGGKFMRSPDX-CYBMUJFWSA-N 0 2 291.395 3.167 10 0 CGAELN CCc1cc(Nc2ccc(C(=O)[O-])cc2)nc(CC)[nH+]1 ZINC000070455689 369801450 /nfs/dbraw/zinc/80/14/50/369801450.db2.gz DOWXTRUTSZLYOU-UHFFFAOYSA-N 0 2 271.320 3.043 10 0 CGAELN CCc1ccc([C@@H]2CCCC[N@H+]2CCn2cc[nH+]c2)o1 ZINC000131460171 371109428 /nfs/dbraw/zinc/10/94/28/371109428.db2.gz LCWCZAQNOLTOQV-HNNXBMFYSA-N 0 2 273.380 3.266 10 0 CGAELN C[C@@H](c1ccco1)n1c(=O)c2ccsc2[nH]c1=S ZINC000035739686 172394259 /nfs/dbraw/zinc/39/42/59/172394259.db2.gz FVDHBTIGRCYVFZ-ZETCQYMHSA-N 0 2 278.358 3.323 10 0 CGAELN O=C([O-])c1ccc[nH+]c1N[C@H]1CCCc2ccccc21 ZINC000048176331 416445606 /nfs/dbraw/zinc/44/56/06/416445606.db2.gz VVXXJRDFUBNBJS-AWEZNQCLSA-N 0 2 268.316 3.269 10 0 CGAELN CCC(CC)c1nc2cc(C(F)(F)F)cc(O)n2n1 ZINC000725243366 544112081 /nfs/dbraw/zinc/11/20/81/544112081.db2.gz ZLXLXZXEHYJVFG-UHFFFAOYSA-N 0 2 273.258 3.357 10 0 CGAELN CCC[C@H](C)c1nc2cc(C(F)F)cc(O)n2n1 ZINC000725243240 544112088 /nfs/dbraw/zinc/11/20/88/544112088.db2.gz RJKHSCKDDPXOGZ-ZETCQYMHSA-N 0 2 255.268 3.276 10 0 CGAELN C[C@H]1CC[C@@H](C(=O)Nc2cc(Cl)c(O)c(Cl)c2)O1 ZINC000130127575 300031545 /nfs/dbraw/zinc/03/15/45/300031545.db2.gz YDHFNWDGYZATMQ-WKEGUHRASA-N 0 2 290.146 3.205 10 0 CGAELN CSC[C@H](C)NC(=O)N1CCCC[C@@H]1c1nccs1 ZINC000176379321 533775450 /nfs/dbraw/zinc/77/54/50/533775450.db2.gz WIYJAAPIRXKNQL-WDEREUQCSA-N 0 2 299.465 3.131 10 0 CGAELN C[C@@H]1C[C@H]1n1c(=O)c2c3c(sc2[nH]c1=S)CCC3 ZINC000052294792 525509131 /nfs/dbraw/zinc/50/91/31/525509131.db2.gz DHRLNHRVGPDRRC-HTRCEHHLSA-N 0 2 278.402 3.190 10 0 CGAELN Cc1ccc2c(c1)CCC[N@@H+]2[C@@H]1CCC[C@@H]1C(=O)[O-] ZINC000062749886 526147652 /nfs/dbraw/zinc/14/76/52/526147652.db2.gz URJVIFSINRWETJ-DZGCQCFKSA-N 0 2 259.349 3.001 10 0 CGAELN Cc1ccc2c(c1)CCC[N@H+]2[C@@H]1CCC[C@@H]1C(=O)[O-] ZINC000062749886 526147658 /nfs/dbraw/zinc/14/76/58/526147658.db2.gz URJVIFSINRWETJ-DZGCQCFKSA-N 0 2 259.349 3.001 10 0 CGAELN O=C([O-])c1sccc1Nc1cc[nH+]c2[nH]ccc21 ZINC000115613564 345972865 /nfs/dbraw/zinc/97/28/65/345972865.db2.gz JGJUYAVJOXPNTI-UHFFFAOYSA-N 0 2 259.290 3.066 10 0 CGAELN COc1ccc(C)cc1C(O)=CC(=O)c1cc(C)ccc1O ZINC000138372716 346095909 /nfs/dbraw/zinc/09/59/09/346095909.db2.gz VYJJQFQTITWDMT-UHFFFAOYSA-N 0 2 298.338 3.473 10 0 CGAELN C[C@@H]1CC[C@@H](C(=O)Nc2cc(Cl)c(O)c(Cl)c2)O1 ZINC000130127338 371012869 /nfs/dbraw/zinc/01/28/69/371012869.db2.gz YDHFNWDGYZATMQ-LDWIPMOCSA-N 0 2 290.146 3.205 10 0 CGAELN Cc1cccc(CCC[N@@H+]2CCCC[C@H]2c2nnc[nH]2)c1 ZINC000182720242 374316587 /nfs/dbraw/zinc/31/65/87/374316587.db2.gz GASLIMSRBQTBCZ-INIZCTEOSA-N 0 2 284.407 3.273 10 0 CGAELN CCc1ccc(I)c(S)c1C ZINC000575706782 377979518 /nfs/dbraw/zinc/97/95/18/377979518.db2.gz ZYHSOMDWAPZHNY-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN O=c1c2ccsc2[nH]c(=S)n1CCc1cccs1 ZINC000035698356 172366475 /nfs/dbraw/zinc/36/64/75/172366475.db2.gz JXXTVPFKXORFDN-UHFFFAOYSA-N 0 2 294.426 3.425 10 0 CGAELN CCCC[C@@H](C)[NH2+]c1cc(C(=O)[O-])c(N)cc1F ZINC000050891104 521010435 /nfs/dbraw/zinc/01/04/35/521010435.db2.gz PLBOWPPXEFFJPV-MRVPVSSYSA-N 0 2 254.305 3.097 10 0 CGAELN CCC1CCC(N(C)c2cccc(C(=O)[O-])[nH+]2)CC1 ZINC000051043651 519853936 /nfs/dbraw/zinc/85/39/36/519853936.db2.gz SLTDDAANKXTWFR-UHFFFAOYSA-N 0 2 262.353 3.185 10 0 CGAELN Cc1ccccc1[C@H](C)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000049526969 525419880 /nfs/dbraw/zinc/41/98/80/525419880.db2.gz FWNHCNCZDMEWKS-NSHDSACASA-N 0 2 256.305 3.261 10 0 CGAELN O=c1c2ccsc2[nH]c(=S)n1[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000070205205 369789490 /nfs/dbraw/zinc/78/94/90/369789490.db2.gz QWHQQEPDPHQHFL-QXFUBDJGSA-N 0 2 278.402 3.482 10 0 CGAELN Cc1sc2[nH]c(=S)n(CC3CC3)c(=O)c2c1C ZINC000035697697 172365163 /nfs/dbraw/zinc/36/51/63/172365163.db2.gz LSEHKLGJODSRSK-UHFFFAOYSA-N 0 2 266.391 3.147 10 0 CGAELN C[C@@H](c1cccnc1)n1c(=O)c2sccc2[nH]c1=S ZINC000035698691 172366336 /nfs/dbraw/zinc/36/63/36/172366336.db2.gz AXAMRSUAQAYMBD-QMMMGPOBSA-N 0 2 289.385 3.125 10 0 CGAELN CCCn1c2ccc(C(=O)[O-])cc2[nH+]c1C(C)(C)C ZINC000037309738 173112748 /nfs/dbraw/zinc/11/27/48/173112748.db2.gz JGQHGADVQGRCND-UHFFFAOYSA-N 0 2 260.337 3.442 10 0 CGAELN CC(C)(C)c1[nH+]c2cc(C(=O)[O-])ccc2n1C1CC1 ZINC000037309701 173112772 /nfs/dbraw/zinc/11/27/72/173112772.db2.gz HFFBUWIKWSXXJH-UHFFFAOYSA-N 0 2 258.321 3.367 10 0 CGAELN O=C([O-])c1ccc(Cn2cc[nH+]c2-c2ccccc2)cc1 ZINC000040228270 174208667 /nfs/dbraw/zinc/20/86/67/174208667.db2.gz LKCJDSOTECXMFN-UHFFFAOYSA-N 0 2 278.311 3.297 10 0 CGAELN Nc1[nH+]cc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)[O-] ZINC000065348556 303504677 /nfs/dbraw/zinc/50/46/77/303504677.db2.gz AECOBMCGVYIXDD-UHFFFAOYSA-N 0 2 282.221 3.048 10 0 CGAELN CN(C(=O)c1ccc(Cl)c(Cl)c1O)c1cccnc1 ZINC000179564601 335501258 /nfs/dbraw/zinc/50/12/58/335501258.db2.gz CTECDNHBZJYHEZ-UHFFFAOYSA-N 0 2 297.141 3.371 10 0 CGAELN Cc1cc2[nH+]cn([C@@H]3CCC[C@H]3C(=O)[O-])c2cc1C ZINC000062757627 525685659 /nfs/dbraw/zinc/68/56/59/525685659.db2.gz FQRIWZJJNYPWJA-DGCLKSJQSA-N 0 2 258.321 3.079 10 0 CGAELN Cc1ccc2c(c1)CCC[N@@H+]2[C@H]1CCC[C@@H]1C(=O)[O-] ZINC000062749887 526147007 /nfs/dbraw/zinc/14/70/07/526147007.db2.gz URJVIFSINRWETJ-ZFWWWQNUSA-N 0 2 259.349 3.001 10 0 CGAELN Cc1ccc2c(c1)CCC[N@H+]2[C@H]1CCC[C@@H]1C(=O)[O-] ZINC000062749887 526147014 /nfs/dbraw/zinc/14/70/14/526147014.db2.gz URJVIFSINRWETJ-ZFWWWQNUSA-N 0 2 259.349 3.001 10 0 CGAELN CCc1ccc(O)c(C(=O)C=C(O)c2ccccc2)c1 ZINC000137381561 346094050 /nfs/dbraw/zinc/09/40/50/346094050.db2.gz MFZVHXVFJFZXBO-UHFFFAOYSA-N 0 2 268.312 3.410 10 0 CGAELN Cc1cc(Cl)ccc1O[C@H](C)c1n[nH]c(=S)o1 ZINC000064871553 369661175 /nfs/dbraw/zinc/66/11/75/369661175.db2.gz QJXUHCPMBZERND-SSDOTTSWSA-N 0 2 270.741 3.460 10 0 CGAELN Cc1ccc(C[N@@H+]2CC[C@@H](C)[C@@H](n3cc[nH+]c3)C2)cc1 ZINC000246294673 377006676 /nfs/dbraw/zinc/00/66/76/377006676.db2.gz PDNZSIZLICAJLE-WBVHZDCISA-N 0 2 269.392 3.275 10 0 CGAELN Cc1cc[nH+]cc1N[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000071413617 392190986 /nfs/dbraw/zinc/19/09/86/392190986.db2.gz MLLLWXVHRHXWKX-QGZVFWFLSA-N 0 2 281.403 3.467 10 0 CGAELN COc1ccc(C(O)=CC(=O)c2ccccc2)cc1C ZINC000104560374 397650391 /nfs/dbraw/zinc/65/03/91/397650391.db2.gz SQWNHNPPZFAFJW-UHFFFAOYSA-N 0 2 268.312 3.459 10 0 CGAELN S=c1[nH]nc(CSc2ccc(Cl)cc2)o1 ZINC000020159286 171039910 /nfs/dbraw/zinc/03/99/10/171039910.db2.gz QWCHRYYUGRFYDV-UHFFFAOYSA-N 0 2 258.755 3.304 10 0 CGAELN CCCCN(CCCC)c1ccc(C(=O)[O-])c[nH+]1 ZINC000020486045 171225462 /nfs/dbraw/zinc/22/54/62/171225462.db2.gz ICLCKXOQTGZYFB-UHFFFAOYSA-N 0 2 250.342 3.186 10 0 CGAELN Cc1cc2c(s1)n(Cc1ccccc1)cc(C(=O)O)c2=O ZINC000035570271 172266408 /nfs/dbraw/zinc/26/64/08/172266408.db2.gz BUPQIAWZVZJJOY-UHFFFAOYSA-N 0 2 299.351 3.118 10 0 CGAELN CCOCCCn1c2ccc(C(=O)[O-])cc2[nH+]c1C(C)C ZINC000037309750 173112826 /nfs/dbraw/zinc/11/28/26/173112826.db2.gz WBRVLBMTLNPOGM-UHFFFAOYSA-N 0 2 290.363 3.285 10 0 CGAELN C[C@H]1C[C@@H](Oc2cc[nH+]c(C(=O)[O-])c2)CC(C)(C)C1 ZINC000037323889 173124340 /nfs/dbraw/zinc/12/43/40/173124340.db2.gz CSQIPPUKFRUAQK-CMPLNLGQSA-N 0 2 263.337 3.373 10 0 CGAELN C[C@H](c1ccc(F)cc1)n1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000040351400 174244933 /nfs/dbraw/zinc/24/49/33/174244933.db2.gz RBVWONNVTHACRH-SNVBAGLBSA-N 0 2 284.290 3.483 10 0 CGAELN C[C@@H]1CC[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2O)O1 ZINC000220549932 260129641 /nfs/dbraw/zinc/12/96/41/260129641.db2.gz KIJZSNJBPGYKOH-LHLIQPBNSA-N 0 2 290.146 3.205 10 0 CGAELN CC(C)c1nc2c(n1C)CCN(C(=O)/C=C/C(C)(C)C)C2 ZINC000116761682 528324227 /nfs/dbraw/zinc/32/42/27/528324227.db2.gz HPKVGFKEQFHABL-VQHVLOKHSA-N 0 2 289.423 3.031 10 0 CGAELN Cc1cc(OCc2n[nH]c(=S)o2)ccc1C(C)C ZINC000064871856 369660731 /nfs/dbraw/zinc/66/07/31/369660731.db2.gz HMZVLZZASPRXFU-UHFFFAOYSA-N 0 2 264.350 3.369 10 0 CGAELN Fc1ccccc1CC[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000137584162 371500007 /nfs/dbraw/zinc/50/00/07/371500007.db2.gz AEIRIVKGUSWWRP-OAHLLOKOSA-N 0 2 299.393 3.197 10 0 CGAELN O=C([O-])c1cn(-c2ccccc2)c(-c2ccccc2)[nH+]1 ZINC000062318731 304274142 /nfs/dbraw/zinc/27/41/42/304274142.db2.gz XKQMTZSCERKATA-UHFFFAOYSA-N 0 2 264.284 3.238 10 0 CGAELN CCOC(=O)C=C(O)c1ccccc1OCc1ccccc1 ZINC000038818031 391983662 /nfs/dbraw/zinc/98/36/62/391983662.db2.gz YPTHAOSWRMFEGQ-UHFFFAOYSA-N 0 2 298.338 3.402 10 0 CGAELN CC(C)[C@H](C)n1c(=O)c2ccsc2[nH]c1=S ZINC000035698397 172366575 /nfs/dbraw/zinc/36/65/75/172366575.db2.gz AAWJTIILEKSOBH-ZETCQYMHSA-N 0 2 254.380 3.338 10 0 CGAELN O=C(c1ccc(Cl)c(Cl)c1O)N1CCCCC1 ZINC000106453537 304516656 /nfs/dbraw/zinc/51/66/56/304516656.db2.gz MTCNOBQRIJRROD-UHFFFAOYSA-N 0 2 274.147 3.325 10 0 CGAELN Cc1cc(C)c(C(=O)[O-])c(N2CCc3ccccc32)[nH+]1 ZINC000037978226 301172568 /nfs/dbraw/zinc/17/25/68/301172568.db2.gz GJNKDVLFLBXUDX-UHFFFAOYSA-N 0 2 268.316 3.091 10 0 CGAELN Cc1cc(N[C@@H]2CC=C(C(=O)[O-])C2)[nH+]c2ccccc12 ZINC000702218568 977070229 /nfs/dbraw/zinc/07/02/29/977070229.db2.gz DKDJRRUQBCKASO-GFCCVEGCSA-N 0 2 268.316 3.129 10 0 CGAELN O=C([O-])N1CC[C@H](Nc2cccc[nH+]2)c2ccccc21 ZINC000616676235 348863963 /nfs/dbraw/zinc/86/39/63/348863963.db2.gz WWDAGBLPCJFFFP-LBPRGKRZSA-N 0 2 269.304 3.123 10 0 CGAELN O=c1cc(-c2ccccc2)[nH]n1-c1cccc2cccnc21 ZINC000043224426 369246735 /nfs/dbraw/zinc/24/67/35/369246735.db2.gz TVBBXYPXKXHDND-UHFFFAOYSA-N 0 2 287.322 3.376 10 0 CGAELN O=C1CC(c2ccccc2)=NN1c1cccc2cccnc21 ZINC000043224426 369246737 /nfs/dbraw/zinc/24/67/37/369246737.db2.gz TVBBXYPXKXHDND-UHFFFAOYSA-N 0 2 287.322 3.376 10 0 CGAELN Cc1cc(C[N@@H+]2CC[C@H](C)[C@@H](n3cc[nH+]c3)C2)ccc1F ZINC000247062844 377152696 /nfs/dbraw/zinc/15/26/96/377152696.db2.gz VKGAAKDGQLTDEG-GUYCJALGSA-N 0 2 287.382 3.414 10 0 CGAELN CCc1cc(I)c(C)cc1S ZINC000575706004 377978257 /nfs/dbraw/zinc/97/82/57/377978257.db2.gz NJEYOXSYSRNBFJ-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN O=C(NCc1ccncc1)c1ccc(Cl)c(Cl)c1O ZINC000106454201 270048741 /nfs/dbraw/zinc/04/87/41/270048741.db2.gz UHPJAWYDVJZFLQ-UHFFFAOYSA-N 0 2 297.141 3.024 10 0 CGAELN CCCc1[nH+]c2cc(C(=O)[O-])ccc2n1[C@H]1C[C@H]1C ZINC000052295263 521542112 /nfs/dbraw/zinc/54/21/12/521542112.db2.gz QUNNTPZRYBWRRZ-RNCFNFMXSA-N 0 2 258.321 3.268 10 0 CGAELN C[C@H]1C[C@@H]1n1c(=O)c2c3c(sc2[nH]c1=S)CCC3 ZINC000052294789 524862365 /nfs/dbraw/zinc/86/23/65/524862365.db2.gz DHRLNHRVGPDRRC-XPUUQOCRSA-N 0 2 278.402 3.190 10 0 CGAELN O=C([O-])Cn1c2cc(F)c(F)cc2[nH+]c1C1CCCCC1 ZINC000055306218 527641625 /nfs/dbraw/zinc/64/16/25/527641625.db2.gz OYQVIYOPKUKTKA-UHFFFAOYSA-N 0 2 294.301 3.447 10 0 CGAELN C[C@]1(C(=O)[O-])CCC[N@@H+]1Cc1ccsc1C(F)(F)F ZINC000707739711 954976395 /nfs/dbraw/zinc/97/63/95/954976395.db2.gz DRSDMRZZSSCEBO-LLVKDONJSA-N 0 2 293.310 3.206 10 0 CGAELN C[C@]1(C(=O)[O-])CCC[N@H+]1Cc1ccsc1C(F)(F)F ZINC000707739711 954976403 /nfs/dbraw/zinc/97/64/03/954976403.db2.gz DRSDMRZZSSCEBO-LLVKDONJSA-N 0 2 293.310 3.206 10 0 CGAELN CCc1cccc(C)c1Nc1cccc(C(=O)[O-])[nH+]1 ZINC000082566312 178096024 /nfs/dbraw/zinc/09/60/24/178096024.db2.gz KMVYYNVFWFVYSJ-UHFFFAOYSA-N 0 2 256.305 3.394 10 0 CGAELN O=C(c1ccc(Cl)cc1)c1ccc(F)cc1O ZINC000038767738 344956432 /nfs/dbraw/zinc/95/64/32/344956432.db2.gz VMCVAIYEIGIISL-UHFFFAOYSA-N 0 2 250.656 3.416 10 0 CGAELN CC(C)Oc1ccc(CCC[C@@H]2SC(=O)NC2=O)cc1 ZINC000034601222 344940730 /nfs/dbraw/zinc/94/07/30/344940730.db2.gz KMKQOVSSKZDYCA-ZDUSSCGKSA-N 0 2 293.388 3.148 10 0 CGAELN O=C([O-])CCCCCNc1cc[nH+]c(-c2ccccn2)c1 ZINC000090694784 345792163 /nfs/dbraw/zinc/79/21/63/345792163.db2.gz NIUJVANWZHQLAN-UHFFFAOYSA-N 0 2 285.347 3.201 10 0 CGAELN O=C(c1c(O)cc(F)cc1F)N1CCC[C@@H]1C1CCC1 ZINC000102900339 345919364 /nfs/dbraw/zinc/91/93/64/345919364.db2.gz MCYGGAPHRXWIFH-GFCCVEGCSA-N 0 2 281.302 3.075 10 0 CGAELN COC(=O)c1cc(=O)c2cc(Cl)c(C)c(Cl)c2[nH]1 ZINC000039320486 292002630 /nfs/dbraw/zinc/00/26/30/292002630.db2.gz MSGQIJRATVQFOH-UHFFFAOYSA-N 0 2 286.114 3.342 10 0 CGAELN CCc1[nH+]c2cc(C(=O)[O-])ccc2n1-c1ccccc1 ZINC000037309372 173112080 /nfs/dbraw/zinc/11/20/80/173112080.db2.gz HRAYQNYUQKAOAU-UHFFFAOYSA-N 0 2 266.300 3.286 10 0 CGAELN COc1cc(C(=O)[O-])[nH+]c2ccc(C(C)(C)C)cc21 ZINC000077255348 177244663 /nfs/dbraw/zinc/24/46/63/177244663.db2.gz GBLKNXSXZFYHQS-UHFFFAOYSA-N 0 2 259.305 3.239 10 0 CGAELN CCCCN(c1cccc(C(=O)[O-])[nH+]1)[C@H](C)CC ZINC000051067200 520551721 /nfs/dbraw/zinc/55/17/21/520551721.db2.gz MBHOHZHJEIWHKR-LLVKDONJSA-N 0 2 250.342 3.185 10 0 CGAELN C[C@H]([NH2+][C@@H](c1ccco1)c1ccc(Cl)s1)C(=O)[O-] ZINC000049357640 525546548 /nfs/dbraw/zinc/54/65/48/525546548.db2.gz ZZIRGVRZQRVGGZ-CPCISQLKSA-N 0 2 285.752 3.147 10 0 CGAELN CC(C)(C)[C@@H]1CCCN(c2ccc(C(=O)[O-])c[nH+]2)C1 ZINC000708463212 977428150 /nfs/dbraw/zinc/42/81/50/977428150.db2.gz ZGEVVJJFHCKIIA-GFCCVEGCSA-N 0 2 262.353 3.042 10 0 CGAELN C[N@H+](Cc1cncc(C(=O)[O-])c1)Cc1ccccc1Cl ZINC000721523841 978115727 /nfs/dbraw/zinc/11/57/27/978115727.db2.gz QWJXASUDUXMBMD-UHFFFAOYSA-N 0 2 290.750 3.065 10 0 CGAELN C[N@@H+](Cc1cncc(C(=O)[O-])c1)Cc1ccccc1Cl ZINC000721523841 978115731 /nfs/dbraw/zinc/11/57/31/978115731.db2.gz QWJXASUDUXMBMD-UHFFFAOYSA-N 0 2 290.750 3.065 10 0 CGAELN ON=C(Cl)c1ccc(Br)c(Cl)c1 ZINC000379322469 346555024 /nfs/dbraw/zinc/55/50/24/346555024.db2.gz JHTMCMFFASXKSW-UHFFFAOYSA-N 0 2 268.925 3.477 10 0 CGAELN CCOC(=O)c1cc2cc(Br)cc(O)c2o1 ZINC000040443205 285962826 /nfs/dbraw/zinc/96/28/26/285962826.db2.gz WKXKRKZBJVCDDX-UHFFFAOYSA-N 0 2 285.093 3.078 10 0 CGAELN O=c1c2ccsc2[nH]c(=S)n1Cc1cccc(F)c1 ZINC000035698506 172366830 /nfs/dbraw/zinc/36/68/30/172366830.db2.gz ROTICKWDKQJPEK-UHFFFAOYSA-N 0 2 292.360 3.308 10 0 CGAELN CCOC(=O)[C@H](CC)C(=O)c1cccc(Cl)c1 ZINC000043502112 175058946 /nfs/dbraw/zinc/05/89/46/175058946.db2.gz CQPHHNVXFZACOR-LLVKDONJSA-N 0 2 254.713 3.112 10 0 CGAELN Cc1cc(C)c(C(=O)[O-])c(N2c3ccccc3C[C@H]2C)[nH+]1 ZINC000037978139 301172596 /nfs/dbraw/zinc/17/25/96/301172596.db2.gz IMEGODXQUGJHMD-GFCCVEGCSA-N 0 2 282.343 3.479 10 0 CGAELN CC[C@H](Nc1cc[nH+]c(C(=O)[O-])c1)c1cccs1 ZINC000049532453 522776344 /nfs/dbraw/zinc/77/63/44/522776344.db2.gz AJJDSTSFYQEKMY-JTQLQIEISA-N 0 2 262.334 3.405 10 0 CGAELN C[C@@H]1C[C@@H]1n1c(=O)c2c3c(sc2[nH]c1=S)CCC3 ZINC000052294787 525349805 /nfs/dbraw/zinc/34/98/05/525349805.db2.gz DHRLNHRVGPDRRC-SVRRBLITSA-N 0 2 278.402 3.190 10 0 CGAELN O=C([O-])c1cccc(Nc2ccc(Br)cc2)[nH+]1 ZINC000051042069 526393684 /nfs/dbraw/zinc/39/36/84/526393684.db2.gz AZXSTEAABKHRQK-UHFFFAOYSA-N 0 2 293.120 3.286 10 0 CGAELN CC(C)c1[nH+]c(-c2cccc(F)c2)c(C(=O)[O-])n1C ZINC000144001624 346116196 /nfs/dbraw/zinc/11/61/96/346116196.db2.gz WYWWKDZBVQUQCL-UHFFFAOYSA-N 0 2 262.284 3.048 10 0 CGAELN Cc1c(-c2cccnc2)sc2[nH+]c(C)c(C(=O)[O-])c(N)c12 ZINC000148111703 346127813 /nfs/dbraw/zinc/12/78/13/346127813.db2.gz DMKLXUTWLKVEGF-UHFFFAOYSA-N 0 2 299.355 3.256 10 0 CGAELN C[C@@H]1CC[NH2+]C2(CC[NH+](Cc3ccccc3)CC2)S1 ZINC000159181158 346166930 /nfs/dbraw/zinc/16/69/30/346166930.db2.gz ZEYPVRXITZOMKG-CQSZACIVSA-N 0 2 276.449 3.094 10 0 CGAELN O=Cc1cc(C(F)(F)F)c(O)cc1C(F)(F)F ZINC000514279388 346637956 /nfs/dbraw/zinc/63/79/56/346637956.db2.gz IMDXEVDLCVWBGX-UHFFFAOYSA-N 0 2 258.117 3.242 10 0 CGAELN CCOc1cc(C(=O)[O-])cc2c1c[nH+]cc2C1CC1 ZINC000090472026 370061858 /nfs/dbraw/zinc/06/18/58/370061858.db2.gz FQDCIXRZXSTTLD-UHFFFAOYSA-N 0 2 257.289 3.209 10 0 CGAELN c1csc([C@@H]2CCC[N@@H+](Cc3cccc4[nH+]ccn43)C2)n1 ZINC000179963546 373948460 /nfs/dbraw/zinc/94/84/60/373948460.db2.gz AQLBNTBGECGQKL-CYBMUJFWSA-N 0 2 298.415 3.170 10 0 CGAELN c1csc([C@H]2CCC[N@@H+](Cc3cccc4[nH+]ccn43)C2)n1 ZINC000179963529 373949095 /nfs/dbraw/zinc/94/90/95/373949095.db2.gz AQLBNTBGECGQKL-ZDUSSCGKSA-N 0 2 298.415 3.170 10 0 CGAELN O=C(Cc1csnn1)c1cc(Cl)sc1Cl ZINC000306807690 374138613 /nfs/dbraw/zinc/13/86/13/374138613.db2.gz NAZXUNQAERTDQM-UHFFFAOYSA-N 0 2 279.173 3.332 10 0 CGAELN COC(=O)C=C(O)c1ccc(-c2ccccc2)c(F)c1 ZINC000575357586 377886012 /nfs/dbraw/zinc/88/60/12/377886012.db2.gz MTHTVXYIVNDDPI-UHFFFAOYSA-N 0 2 272.275 3.239 10 0 CGAELN O=C([O-])c1cc(Oc2ccc3c(c2)CCC3)cc[nH+]1 ZINC000037323880 173124398 /nfs/dbraw/zinc/12/43/98/173124398.db2.gz VWUQFCUZWVMNMF-UHFFFAOYSA-N 0 2 255.273 3.061 10 0 CGAELN Cn1c2ccc(C(=O)[O-])cc2[nH+]c1C1CCCCC1 ZINC000040417019 174256198 /nfs/dbraw/zinc/25/61/98/174256198.db2.gz BGZZQQXCNBWSOR-UHFFFAOYSA-N 0 2 258.321 3.319 10 0 CGAELN Cc1ccc(C(O)=CC(=O)c2ccncc2)cc1C ZINC000095697831 185018431 /nfs/dbraw/zinc/01/84/31/185018431.db2.gz YLNJRFJWETWJMT-UHFFFAOYSA-N 0 2 253.301 3.154 10 0 CGAELN O=C([O-])c1[nH+]c2ccccn2c1-c1ccc(Cl)cc1 ZINC000038540652 344955435 /nfs/dbraw/zinc/95/54/35/344955435.db2.gz WVQPBTFOUHHRMA-UHFFFAOYSA-N 0 2 272.691 3.353 10 0 CGAELN Cn1c(C(=O)[O-])c(-c2ccccc2F)[nH+]c1C(C)(C)C ZINC000144028480 346117262 /nfs/dbraw/zinc/11/72/62/346117262.db2.gz RAUHBICTYUDHOZ-UHFFFAOYSA-N 0 2 276.311 3.222 10 0 CGAELN CCOC(=O)c1cc(=O)c2c(cccc2C(F)(F)F)[nH]1 ZINC000299888902 285962314 /nfs/dbraw/zinc/96/23/14/285962314.db2.gz AHTBODYLBPDESO-UHFFFAOYSA-N 0 2 285.221 3.136 10 0 CGAELN CCCc1[nH+]c2cc(C(=O)[O-])ccc2n1CCCOCC ZINC000037309752 173113028 /nfs/dbraw/zinc/11/30/28/173113028.db2.gz FNQSXRFRZZJZQK-UHFFFAOYSA-N 0 2 290.363 3.114 10 0 CGAELN O=C([O-])c1ccccc1Cn1cc[nH+]c1-c1ccccc1 ZINC000040228275 174208969 /nfs/dbraw/zinc/20/89/69/174208969.db2.gz DOIMBILHZPZSFU-UHFFFAOYSA-N 0 2 278.311 3.297 10 0 CGAELN CCC[C@@H](C)c1nc2cc(C(F)(F)F)cc(O)n2n1 ZINC000725243369 544112302 /nfs/dbraw/zinc/11/23/02/544112302.db2.gz ZNLJFGVEBGEKND-SSDOTTSWSA-N 0 2 273.258 3.357 10 0 CGAELN Nc1[nH+]cc(-c2cc(Cl)ccc2Cl)cc1C(=O)[O-] ZINC000065348600 303504498 /nfs/dbraw/zinc/50/44/98/303504498.db2.gz JZUHPIYLLZAGTE-UHFFFAOYSA-N 0 2 283.114 3.336 10 0 CGAELN CC(C)(C)c1[nH+]c2cc(F)c(F)cc2n1CCC(=O)[O-] ZINC000055306277 519104501 /nfs/dbraw/zinc/10/45/01/519104501.db2.gz QWISEXHWIMOQDI-UHFFFAOYSA-N 0 2 282.290 3.087 10 0 CGAELN Nc1c(S)cc(Br)c2ccccc12 ZINC000168155783 346189606 /nfs/dbraw/zinc/18/96/06/346189606.db2.gz VXZRVISEIXPFMT-UHFFFAOYSA-N 0 2 254.152 3.473 10 0 CGAELN CCCCNc1nc(Nc2ccccc2C(=O)[O-])cc[nH+]1 ZINC000014960253 368687300 /nfs/dbraw/zinc/68/73/00/368687300.db2.gz FSZJHCURVIQYSG-UHFFFAOYSA-N 0 2 286.335 3.130 10 0 in-vivo CGAELN CCc1c(C)c(S)ccc1I ZINC000575706538 377977903 /nfs/dbraw/zinc/97/79/03/377977903.db2.gz UFKGKDHHDDOAQA-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN O=c1nn[nH]c2c3ccc(-c4ccccc4)nc3sc21 ZINC000005117441 170067493 /nfs/dbraw/zinc/06/74/93/170067493.db2.gz AFBMUDQFGLVVBN-UHFFFAOYSA-N 0 2 280.312 3.007 10 0 CGAELN O=C1NC(=S)SC1=Cc1cc2ccccc2[nH]1 ZINC000073196733 176460692 /nfs/dbraw/zinc/46/06/92/176460692.db2.gz LLOXLVIPXQGLRK-POHAHGRESA-N 0 2 260.343 3.497 10 0 CGAELN O=C(Nc1nccs1)c1ccc(Cl)c(Cl)c1O ZINC000106453875 270048914 /nfs/dbraw/zinc/04/89/14/270048914.db2.gz VKCXKXZOZQOMDX-UHFFFAOYSA-N 0 2 289.143 3.408 10 0 CGAELN CCOC(=O)[C@@H]1C(=O)c2ccccc2[C@@H]1c1ccccc1 ZINC000017023408 344887050 /nfs/dbraw/zinc/88/70/50/344887050.db2.gz JFQKCBVDQYDXNW-HOTGVXAUSA-N 0 2 280.323 3.194 10 0 CGAELN Oc1c(Cl)c(Cl)ccc1I ZINC000148114162 346127874 /nfs/dbraw/zinc/12/78/74/346127874.db2.gz UDXBRMCMGSZBCB-UHFFFAOYSA-N 0 2 288.899 3.304 10 0 CGAELN Oc1cc(C(F)(F)F)cc(F)c1Br ZINC000307388851 346462187 /nfs/dbraw/zinc/46/21/87/346462187.db2.gz OZPHFDPIHKONCB-UHFFFAOYSA-N 0 2 258.996 3.313 10 0 CGAELN CSCCc1cc(C)cc(-c2c[nH][nH]c(=O)c2=O)c1C ZINC000584630478 346698625 /nfs/dbraw/zinc/69/86/25/346698625.db2.gz FPQBYKLUTSYUHK-UHFFFAOYSA-N 0 2 290.388 3.077 10 0 CGAELN Nc1[nH+]cc(-c2cc(Cl)cc(Cl)c2)cc1C(=O)[O-] ZINC000065348628 303504353 /nfs/dbraw/zinc/50/43/53/303504353.db2.gz MMQQBLYFTBTCSF-UHFFFAOYSA-N 0 2 283.114 3.336 10 0 CGAELN Cc1ccc[nH+]c1Nc1ccc([C@H](C)C(=O)[O-])cc1 ZINC000026378929 368858342 /nfs/dbraw/zinc/85/83/42/368858342.db2.gz SOXHQTRXRBRDRQ-NSHDSACASA-N 0 2 256.305 3.322 10 0 CGAELN COc1cc(O)c(C(=O)c2ccccc2F)c(Cl)c1 ZINC000039370277 369151081 /nfs/dbraw/zinc/15/10/81/369151081.db2.gz ROBGCBMFGKLWGM-UHFFFAOYSA-N 0 2 280.682 3.424 10 0 CGAELN Cc1ccc([C@@H](C)NC(=O)c2cc(F)c(F)c(O)c2F)o1 ZINC000183402343 374410085 /nfs/dbraw/zinc/41/00/85/374410085.db2.gz QLGHQYPYPPBKIJ-SSDOTTSWSA-N 0 2 299.248 3.202 10 0 CGAELN Cc1ccn2c(c1)[nH+]cc2[C@@H](CC(=O)[O-])c1ccccc1 ZINC000035416284 172190278 /nfs/dbraw/zinc/19/02/78/172190278.db2.gz IKTAPUMMMKMJCI-AWEZNQCLSA-N 0 2 280.327 3.249 10 0 CGAELN CCCC[C@H](C)[NH2+]c1cc(C(=O)[O-])c(N)cc1F ZINC000050891105 521151657 /nfs/dbraw/zinc/15/16/57/521151657.db2.gz PLBOWPPXEFFJPV-QMMMGPOBSA-N 0 2 254.305 3.097 10 0 CGAELN C[C@]1(C(=O)[O-])CCC[N@@H+]1Cc1csc(C(F)(F)F)c1 ZINC000703285271 968997913 /nfs/dbraw/zinc/99/79/13/968997913.db2.gz QICCBYSAWCKFRU-LLVKDONJSA-N 0 2 293.310 3.206 10 0 CGAELN C[C@]1(C(=O)[O-])CCC[N@H+]1Cc1csc(C(F)(F)F)c1 ZINC000703285271 968997919 /nfs/dbraw/zinc/99/79/19/968997919.db2.gz QICCBYSAWCKFRU-LLVKDONJSA-N 0 2 293.310 3.206 10 0 CGAELN CC[C@@H]1C[N@H+](Cc2cccc(C(=O)[O-])c2Cl)C[C@@H](C)O1 ZINC000689098375 976221561 /nfs/dbraw/zinc/22/15/61/976221561.db2.gz SHKZRBLWTAXDKL-ZYHUDNBSSA-N 0 2 297.782 3.038 10 0 CGAELN CC[C@@H]1C[N@@H+](Cc2cccc(C(=O)[O-])c2Cl)C[C@@H](C)O1 ZINC000689098375 976221567 /nfs/dbraw/zinc/22/15/67/976221567.db2.gz SHKZRBLWTAXDKL-ZYHUDNBSSA-N 0 2 297.782 3.038 10 0 CGAELN CCc1ccc(-c2cc(OC)cc(C(=O)[O-])[nH+]2)cc1 ZINC000584629429 346698319 /nfs/dbraw/zinc/69/83/19/346698319.db2.gz IBXRUJVDBFOPTK-UHFFFAOYSA-N 0 2 257.289 3.018 10 0 CGAELN CCOc1ccc(-n2c(C)[nH+]c3cc(C(=O)[O-])ccc32)cc1 ZINC000002944879 541848604 /nfs/dbraw/zinc/84/86/04/541848604.db2.gz DJCSDNDNUIEUDJ-UHFFFAOYSA-N 0 2 296.326 3.431 10 0 CGAELN Oc1c(Cl)ccc(OC(F)F)c1Br ZINC000575676585 377951549 /nfs/dbraw/zinc/95/15/49/377951549.db2.gz NJQUDPIZALLTCL-UHFFFAOYSA-N 0 2 273.460 3.410 10 0 CGAELN C[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1O ZINC000175832794 296405031 /nfs/dbraw/zinc/40/50/31/296405031.db2.gz SGDSFVXQJSQXPI-SSDOTTSWSA-N 0 2 274.147 3.324 10 0 CGAELN Oc1cc(Br)c(Br)c(F)c1F ZINC000307531012 397680929 /nfs/dbraw/zinc/68/09/29/397680929.db2.gz SLUFZVDPYXBZTC-UHFFFAOYSA-N 0 2 287.885 3.195 10 0 CGAELN Cc1ccccc1[C@@H](CC(=O)[O-])c1c[nH+]c2ccccn21 ZINC000035416266 172190269 /nfs/dbraw/zinc/19/02/69/172190269.db2.gz HSRFBMOSHGKBSX-CQSZACIVSA-N 0 2 280.327 3.249 10 0 CGAELN CC[C@H]1C[N@H+](Cc2cccc(C(=O)[O-])c2Cl)C[C@@H](C)O1 ZINC000689098374 976220919 /nfs/dbraw/zinc/22/09/19/976220919.db2.gz SHKZRBLWTAXDKL-PWSUYJOCSA-N 0 2 297.782 3.038 10 0 CGAELN CC[C@H]1C[N@@H+](Cc2cccc(C(=O)[O-])c2Cl)C[C@@H](C)O1 ZINC000689098374 976220928 /nfs/dbraw/zinc/22/09/28/976220928.db2.gz SHKZRBLWTAXDKL-PWSUYJOCSA-N 0 2 297.782 3.038 10 0 CGAELN CC[C@H]1C[N@H+](Cc2cccc(C(=O)[O-])c2Cl)C[C@H](C)O1 ZINC000689098373 976221479 /nfs/dbraw/zinc/22/14/79/976221479.db2.gz SHKZRBLWTAXDKL-JQWIXIFHSA-N 0 2 297.782 3.038 10 0 CGAELN CC[C@H]1C[N@@H+](Cc2cccc(C(=O)[O-])c2Cl)C[C@H](C)O1 ZINC000689098373 976221492 /nfs/dbraw/zinc/22/14/92/976221492.db2.gz SHKZRBLWTAXDKL-JQWIXIFHSA-N 0 2 297.782 3.038 10 0 CGAELN C[NH+]1CCN(C2=[NH+]c3sccc3Nc3ccccc32)CC1 ZINC000033868323 344936766 /nfs/dbraw/zinc/93/67/66/344936766.db2.gz RUNDBXBVCLLJEN-UHFFFAOYSA-N 0 2 298.415 3.131 10 0 CGAELN S=C(Nc1ccccc1)OCCOc1ccccc1 ZINC000045496672 345027351 /nfs/dbraw/zinc/02/73/51/345027351.db2.gz QASTXZTUDZJALT-UHFFFAOYSA-N 0 2 273.357 3.479 10 0 CGAELN CCOC(=O)[C@H]1C(=O)c2ccccc2[C@H]1c1ccccc1 ZINC000584618478 346694484 /nfs/dbraw/zinc/69/44/84/346694484.db2.gz JFQKCBVDQYDXNW-HZPDHXFCSA-N 0 2 280.323 3.194 10 0 CGAELN CCc1cc(C)c(S)c(I)c1 ZINC000575706088 377977773 /nfs/dbraw/zinc/97/77/73/377977773.db2.gz OZOCVUYPZJJITB-UHFFFAOYSA-N 0 2 278.158 3.451 10 0 CGAELN S=c1[nH]nc(COc2cccc3ccccc32)o1 ZINC000020159280 171040222 /nfs/dbraw/zinc/04/02/22/171040222.db2.gz WCPWXKGQTRLLRU-UHFFFAOYSA-N 0 2 258.302 3.091 10 0 CGAELN O=C([O-])c1ccc2c(c1)[nH+]cn2CC1CCCCC1 ZINC000021818444 171333868 /nfs/dbraw/zinc/33/38/68/171333868.db2.gz XBOMMYINDWMWGE-UHFFFAOYSA-N 0 2 258.321 3.315 10 0 CGAELN C[C@H]1C[C@H]1n1c(=O)c2c3c(sc2[nH]c1=S)CCC3 ZINC000052294795 524972312 /nfs/dbraw/zinc/97/23/12/524972312.db2.gz DHRLNHRVGPDRRC-POYBYMJQSA-N 0 2 278.402 3.190 10 0 CGAELN CONC(=O)CSC(c1ccccc1)c1ccccc1 ZINC000137224610 346093227 /nfs/dbraw/zinc/09/32/27/346093227.db2.gz VPYBBHJHEGQCSX-UHFFFAOYSA-N 0 2 287.384 3.187 10 0 CGAELN O=Cc1ccc(O)c(C(F)(F)F)c1C(F)(F)F ZINC000138916729 346098533 /nfs/dbraw/zinc/09/85/33/346098533.db2.gz OLUBANLCWBCWFD-UHFFFAOYSA-N 0 2 258.117 3.242 10 0 CGAELN Oc1cc(Br)cc(F)c1Br ZINC000218372612 346293404 /nfs/dbraw/zinc/29/34/04/346293404.db2.gz WGROKXQDALBZIZ-UHFFFAOYSA-N 0 2 269.895 3.056 10 0 CGAELN Cc1[nH][nH]c(=O)c(=O)c1-c1cccc(SC2CC2)c1C ZINC000584630452 346698460 /nfs/dbraw/zinc/69/84/60/346698460.db2.gz AZVCJJRJWWSTLH-UHFFFAOYSA-N 0 2 288.372 3.426 10 0 CGAELN COc1ccc2oc(-c3ccc(O)cc3)c/c(=N\O)c2c1 ZINC000584636071 346700837 /nfs/dbraw/zinc/70/08/37/346700837.db2.gz QQLYBTUQLOUQQM-SAPNQHFASA-N 0 2 283.283 3.104 10 0 CGAELN CCc1[nH+]ccn1[C@H]1CCC[N@@H+](CCOCCC(C)C)C1 ZINC000120600472 370784713 /nfs/dbraw/zinc/78/47/13/370784713.db2.gz VTDAUOZMQJXLLY-INIZCTEOSA-N 0 2 293.455 3.145 10 0 CGAELN CCCCCCc1ccc2occ(-c3nn[nH]n3)c(=O)c2c1 ZINC000169346500 372628958 /nfs/dbraw/zinc/62/89/58/372628958.db2.gz GJHGKBNIFFGJBN-UHFFFAOYSA-N 0 2 298.346 3.096 10 0 CGAELN CC(C)n1c(=[NH2+])[n-]nc1SCc1sccc1Cl ZINC000330364066 374455546 /nfs/dbraw/zinc/45/55/46/374455546.db2.gz CWJNUZIYQGCXAF-UHFFFAOYSA-N 0 2 288.829 3.279 10 0 CGAELN c1nc([C@@H]2CCCC[N@H+]2CC2CCCCCC2)n[nH]1 ZINC000186874619 374931011 /nfs/dbraw/zinc/93/10/11/374931011.db2.gz VYNKGFULJUSBLT-AWEZNQCLSA-N 0 2 262.401 3.302 10 0 CGAELN c1nc([C@@H]2CCCC[N@@H+]2CC2CCCCCC2)n[nH]1 ZINC000186874619 374931015 /nfs/dbraw/zinc/93/10/15/374931015.db2.gz VYNKGFULJUSBLT-AWEZNQCLSA-N 0 2 262.401 3.302 10 0 CGAELN C[C@@H](c1ccc(F)cc1)[N@H+]1CCN2CCCC[C@H]2C1 ZINC000246175836 376983401 /nfs/dbraw/zinc/98/34/01/376983401.db2.gz JUYNGNCHZMGPNZ-BBRMVZONSA-N 0 2 262.372 3.057 10 0 CGAELN O=C([O-])C[C@H](c1c[nH+]c2ccccn21)c1ccc(F)cc1 ZINC000035517297 172242973 /nfs/dbraw/zinc/24/29/73/172242973.db2.gz OYPOGUMKFLJOBU-ZDUSSCGKSA-N 0 2 284.290 3.080 10 0 CGAELN O=c1c2c3c(sc2[nH]c(=S)n1CC1CC1)CCC3 ZINC000035697699 172365451 /nfs/dbraw/zinc/36/54/51/172365451.db2.gz DZBWVBGDKONWHU-UHFFFAOYSA-N 0 2 278.402 3.019 10 0 CGAELN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1-c1ccc(F)cc1 ZINC000037309467 173111702 /nfs/dbraw/zinc/11/17/02/173111702.db2.gz MAIGYOWJBPYLRC-UHFFFAOYSA-N 0 2 270.263 3.171 10 0 CGAELN CSC[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1O ZINC000128476153 287311843 /nfs/dbraw/zinc/31/18/43/287311843.db2.gz SYAMJGZERCQOKE-ZCFIWIBFSA-N 0 2 294.203 3.180 10 0 CGAELN CC(C)c1ccccc1NS(=O)(=O)c1ccccc1O ZINC000071647894 176240373 /nfs/dbraw/zinc/24/03/73/176240373.db2.gz SQIRKLXTYIMWBI-UHFFFAOYSA-N 0 2 291.372 3.316 10 0 CGAELN CCCCc1[nH+]c2cc(C)c(C)cc2n1CC(=O)[O-] ZINC000051848250 521311710 /nfs/dbraw/zinc/31/17/10/521311710.db2.gz VIFPNVMFGQJYTN-UHFFFAOYSA-N 0 2 260.337 3.080 10 0 CGAELN CCCc1[nH+]c2cc(C(=O)[O-])ccc2n1[C@@H]1C[C@@H]1C ZINC000052295254 521541171 /nfs/dbraw/zinc/54/11/71/521541171.db2.gz QUNNTPZRYBWRRZ-TVQRCGJNSA-N 0 2 258.321 3.268 10 0 CGAELN O=c1nc(-c2ccncc2)[nH]c2c(Cl)csc21 ZINC000148983815 346129609 /nfs/dbraw/zinc/12/96/09/346129609.db2.gz DOAJHVATOVDKFJ-UHFFFAOYSA-N 0 2 263.709 3.112 10 0 CGAELN CC(C)c1ccc(OCCCc2n[nH]c(=S)o2)cc1 ZINC000064872403 369661435 /nfs/dbraw/zinc/66/14/35/369661435.db2.gz NQTZAFMMMPPOCA-UHFFFAOYSA-N 0 2 278.377 3.493 10 0 CGAELN CCc1nc(Nc2ccc(C(=O)[O-])cc2)c(C)c(C)[nH+]1 ZINC000070455692 369801373 /nfs/dbraw/zinc/80/13/73/369801373.db2.gz ZPRGSQIIYIASSA-UHFFFAOYSA-N 0 2 271.320 3.098 10 0 CGAELN CCc1nc(Nc2cccc(C(=O)[O-])c2)c(CC)c(C)[nH+]1 ZINC000070455764 369801498 /nfs/dbraw/zinc/80/14/98/369801498.db2.gz NKZGNKKQKJGSRQ-UHFFFAOYSA-N 0 2 285.347 3.352 10 0 CGAELN Cc1cccc(CCC[N@@H+]2CCCC[C@@H]2c2nnc[nH]2)c1 ZINC000182720222 374316540 /nfs/dbraw/zinc/31/65/40/374316540.db2.gz GASLIMSRBQTBCZ-MRXNPFEDSA-N 0 2 284.407 3.273 10 0 CGAELN Oc1cc(F)c(F)c(Br)c1Br ZINC000307012725 392645826 /nfs/dbraw/zinc/64/58/26/392645826.db2.gz QDRGCIGIJUPBPA-UHFFFAOYSA-N 0 2 287.885 3.195 10 0 CGAELN Cc1ccc(C(=O)[C@@H](C)S(=O)(=O)c2ccccc2)cc1 ZINC000006788126 170244119 /nfs/dbraw/zinc/24/41/19/170244119.db2.gz VVQQWMSLYKYIBM-CYBMUJFWSA-N 0 2 288.368 3.040 10 0 CGAELN CN(C)c1c(C(=O)[O-])c[nH+]c2c1cccc2C(F)(F)F ZINC000040169765 174199716 /nfs/dbraw/zinc/19/97/16/174199716.db2.gz UKCUQXXSRAYIQE-UHFFFAOYSA-N 0 2 284.237 3.018 10 0 CGAELN CSCCCNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000128081314 287302958 /nfs/dbraw/zinc/30/29/58/287302958.db2.gz YXNKEKGBQVIQOX-UHFFFAOYSA-N 0 2 294.203 3.182 10 0 CGAELN COc1ccc(CCC(=O)C=C(O)c2ccccc2O)cc1 ZINC000071973772 176305997 /nfs/dbraw/zinc/30/59/97/176305997.db2.gz STIHVKLYOCZTQL-UHFFFAOYSA-N 0 2 298.338 3.176 10 0 CGAELN CCC[C@H](C)c1nc2cc(C(F)(F)F)cc(O)n2n1 ZINC000725243370 544111907 /nfs/dbraw/zinc/11/19/07/544111907.db2.gz ZNLJFGVEBGEKND-ZETCQYMHSA-N 0 2 273.258 3.357 10 0 CGAELN CC(C)Oc1ccc(Nc2cccc(C(=O)[O-])[nH+]2)cc1 ZINC000051042466 519781243 /nfs/dbraw/zinc/78/12/43/519781243.db2.gz VMEGRKRJVUQEEZ-UHFFFAOYSA-N 0 2 272.304 3.311 10 0 CGAELN O=c1[nH]c(SCc2ccccc2)ncc1Br ZINC000095642770 185017284 /nfs/dbraw/zinc/01/72/84/185017284.db2.gz BAGZSXWOVSMEEP-UHFFFAOYSA-N 0 2 297.177 3.237 10 0 CGAELN Cc1[nH+]c2ccc(C(=O)[O-])cc2n1-c1ccccc1 ZINC000082555896 178091738 /nfs/dbraw/zinc/09/17/38/178091738.db2.gz ZCXBJJPYDILFIC-UHFFFAOYSA-N 0 2 252.273 3.032 10 0 CGAELN O=C(c1ccc(F)cc1)c1ccc(Cl)cc1O ZINC000034147593 344937679 /nfs/dbraw/zinc/93/76/79/344937679.db2.gz XKGDZDIJBOKQHJ-UHFFFAOYSA-N 0 2 250.656 3.416 10 0 CGAELN Cn1c(C(=O)[O-])c(-c2ccc(F)cc2)[nH+]c1C(C)(C)C ZINC000144016536 346116025 /nfs/dbraw/zinc/11/60/25/346116025.db2.gz IVBUDURDQDFIRL-UHFFFAOYSA-N 0 2 276.311 3.222 10 0 CGAELN Cc1c(Cn2cc[nH+]c2)ccc2ccc(C(=O)[O-])cc12 ZINC000144263605 346117848 /nfs/dbraw/zinc/11/78/48/346117848.db2.gz YKUNGCGSXLEWDL-UHFFFAOYSA-N 0 2 266.300 3.091 10 0 CGAELN C[C@@H](Cc1[nH]c2ccc(C(=O)[O-])cc2[nH+]1)C(C)(C)C ZINC000104441639 186003482 /nfs/dbraw/zinc/00/34/82/186003482.db2.gz XADRZDBDTSRBAQ-VIFPVBQESA-N 0 2 260.337 3.486 10 0 CGAELN CCOC(=O)C=C(O)c1sc2ccccc2c1C ZINC000067172046 369712726 /nfs/dbraw/zinc/71/27/26/369712726.db2.gz CGEJNOXMOGORKM-UHFFFAOYSA-N 0 2 262.330 3.346 10 0 CGAELN CCc1c(C)[nH+]c(C)nc1Nc1cccc(C(=O)[O-])c1 ZINC000070455754 369801106 /nfs/dbraw/zinc/80/11/06/369801106.db2.gz RCPDRBWIVDQCGP-UHFFFAOYSA-N 0 2 271.320 3.098 10 0 CGAELN CCC(=O)c1cc(Br)c(O)cc1Cl ZINC000575587541 377919231 /nfs/dbraw/zinc/91/92/31/377919231.db2.gz JILKXVMDHVQEEC-UHFFFAOYSA-N 0 2 263.518 3.401 10 0 CGAELN Cc1[nH]n(C)c(=O)c1-c1cccc(C(F)F)c1F ZINC000675055313 543311820 /nfs/dbraw/zinc/31/18/20/543311820.db2.gz ZUPJXVMAXBYKMO-UHFFFAOYSA-N 0 2 256.227 3.178 10 0 CGAELN CCCCCn1c(=O)c2ccsc2[nH]c1=S ZINC000035697892 172365209 /nfs/dbraw/zinc/36/52/09/172365209.db2.gz XSSUVEOQJBVOFH-UHFFFAOYSA-N 0 2 254.380 3.311 10 0 CGAELN Brc1csc(Nc2nccs2)n1 ZINC000044121720 175143138 /nfs/dbraw/zinc/14/31/38/175143138.db2.gz HZXWGPRDHQFPQS-UHFFFAOYSA-N 0 2 262.157 3.106 10 0 CGAELN C[C@@H]([NH2+][C@H](c1ccco1)c1ccc(Cl)s1)C(=O)[O-] ZINC000049357652 525669646 /nfs/dbraw/zinc/66/96/46/525669646.db2.gz ZZIRGVRZQRVGGZ-RDDDGLTNSA-N 0 2 285.752 3.147 10 0 CGAELN C[C@@]1(C(=O)[O-])CCC[N@@H+]1Cc1csc(C(F)(F)F)c1 ZINC000703285274 968998074 /nfs/dbraw/zinc/99/80/74/968998074.db2.gz QICCBYSAWCKFRU-NSHDSACASA-N 0 2 293.310 3.206 10 0 CGAELN C[C@@]1(C(=O)[O-])CCC[N@H+]1Cc1csc(C(F)(F)F)c1 ZINC000703285274 968998082 /nfs/dbraw/zinc/99/80/82/968998082.db2.gz QICCBYSAWCKFRU-NSHDSACASA-N 0 2 293.310 3.206 10 0 CGAELN CCN(C)C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000125124977 187170761 /nfs/dbraw/zinc/17/07/61/187170761.db2.gz LACQQWDQTREHLV-UHFFFAOYSA-N 0 2 263.124 3.183 10 0 CGAELN Cc1ccc(-c2c(O)[nH]c3cc(Cl)ccc3c2=O)o1 ZINC000013775715 344880830 /nfs/dbraw/zinc/88/08/30/344880830.db2.gz KRLFXYSVUGIRSL-UHFFFAOYSA-N 0 2 275.691 3.456 10 0 CGAELN Cn1c(C(=O)[O-])c(-c2cccc(F)c2)[nH+]c1C(C)(C)C ZINC000144044010 346116604 /nfs/dbraw/zinc/11/66/04/346116604.db2.gz ANAMVXWPPFMRDP-UHFFFAOYSA-N 0 2 276.311 3.222 10 0 CGAELN Oc1cc(F)c(Br)c(F)c1Br ZINC000219126338 346294075 /nfs/dbraw/zinc/29/40/75/346294075.db2.gz SJVPVHLSMCZCMF-UHFFFAOYSA-N 0 2 287.885 3.195 10 0 CGAELN Cc1cc(Cl)c(NC(=O)N2CCC[C@@H](O)[C@@H]2C)cc1C ZINC000297546062 200224149 /nfs/dbraw/zinc/22/41/49/200224149.db2.gz XVSGWMCWCHLKJG-SMDDNHRTSA-N 0 2 296.798 3.334 10 0 CGAELN CCCc1c(O)[nH]c2ccc(OC(F)(F)F)cc2c1=O ZINC000038314839 369146081 /nfs/dbraw/zinc/14/60/81/369146081.db2.gz JENJWKKUUPZRSL-UHFFFAOYSA-N 0 2 287.237 3.085 10 0 CGAELN Cc1ccccc1Cn1cc(C(=O)O)c(=O)c2ccccc21 ZINC000070460641 369800856 /nfs/dbraw/zinc/80/08/56/369800856.db2.gz VABRKAMLHMFCQA-UHFFFAOYSA-N 0 2 293.322 3.056 10 0 CGAELN Cc1ccc([C@H](C)NC(=O)c2cc(F)c(F)c(O)c2F)o1 ZINC000183402363 374410187 /nfs/dbraw/zinc/41/01/87/374410187.db2.gz QLGHQYPYPPBKIJ-ZETCQYMHSA-N 0 2 299.248 3.202 10 0 CGAELN O=C([O-])[C@@H]1Nc2ccc(Cl)cc2C(c2ccccc2)=[NH+]1 ZINC000091301939 304209079 /nfs/dbraw/zinc/20/90/79/304209079.db2.gz LKGVCDDHLOOVIA-CQSZACIVSA-N 0 2 286.718 3.014 10 0 CGAELN CCOC(=O)C=C(O)c1c(C)cc(Br)cc1C ZINC000575362468 377889013 /nfs/dbraw/zinc/88/90/13/377889013.db2.gz ONTNSOGWNJSMLI-UHFFFAOYSA-N 0 2 299.164 3.202 10 0 CGAELN O=Cc1cc(OC(F)(F)F)c(O)c(C(F)F)c1 ZINC000575670171 377947710 /nfs/dbraw/zinc/94/77/10/377947710.db2.gz WNUBJEDIYMGUJM-UHFFFAOYSA-N 0 2 256.126 3.041 10 0 CGAELN CCOC(=O)[C@@H](CC)C(=O)c1cccc(Cl)c1 ZINC000043502110 175059088 /nfs/dbraw/zinc/05/90/88/175059088.db2.gz CQPHHNVXFZACOR-NSHDSACASA-N 0 2 254.713 3.112 10 0 CGAELN CCOc1ccc2[nH+]c(Nc3cccc(C(=O)[O-])c3)[nH]c2c1 ZINC000045918803 175386151 /nfs/dbraw/zinc/38/61/51/175386151.db2.gz BOEXBZIAIUMNIY-UHFFFAOYSA-N 0 2 297.314 3.403 10 0 CGAELN CC(C)c1nsc(NCc2ccc3c(c2)CCCN3)n1 ZINC000381726564 336071935 /nfs/dbraw/zinc/07/19/35/336071935.db2.gz KLNDJHBQVUKYDR-UHFFFAOYSA-N 0 2 288.420 3.054 10 0 CGAELN C[C@H](Nc1cc[nH+]c(C(=O)[O-])c1)c1ccccc1F ZINC000049532414 525671753 /nfs/dbraw/zinc/67/17/53/525671753.db2.gz IYTOPVWMIYVQRV-VIFPVBQESA-N 0 2 260.268 3.092 10 0 CGAELN O=c1c2sccc2[nH]c(=S)n1C(C1CC1)C1CC1 ZINC000049236536 527471937 /nfs/dbraw/zinc/47/19/37/527471937.db2.gz UGWVPHCAJJUGSU-UHFFFAOYSA-N 0 2 278.402 3.482 10 0 CGAELN O=C([O-])C[N@H+](Cc1ccc(Cl)s1)Cc1ccccc1 ZINC000692435517 976474961 /nfs/dbraw/zinc/47/49/61/976474961.db2.gz AJTUBKLLJSSYCY-UHFFFAOYSA-N 0 2 295.791 3.488 10 0 CGAELN O=C([O-])C[N@@H+](Cc1ccc(Cl)s1)Cc1ccccc1 ZINC000692435517 976474966 /nfs/dbraw/zinc/47/49/66/976474966.db2.gz AJTUBKLLJSSYCY-UHFFFAOYSA-N 0 2 295.791 3.488 10 0 CGAELN Cc1c[nH+]c(CCSCC(C)(C)C(=O)[O-])c(C)c1 ZINC000700255827 976939722 /nfs/dbraw/zinc/93/97/22/976939722.db2.gz CEQNHFBSMJJWCB-UHFFFAOYSA-N 0 2 267.394 3.085 10 0 CGAELN Cc1ccc(S)cc1C(=O)NCc1ccccc1 ZINC000235780108 346337033 /nfs/dbraw/zinc/33/70/33/346337033.db2.gz QCWGPUVAOYQINC-UHFFFAOYSA-N 0 2 257.358 3.214 10 0 CGAELN O=C(Nc1cc(Cl)cc(Cl)c1O)C(F)(F)F ZINC000575578527 377918709 /nfs/dbraw/zinc/91/87/09/377918709.db2.gz CFUGKJGXYRZMOJ-UHFFFAOYSA-N 0 2 274.025 3.200 10 0 CGAELN C[C@@H]1CC[C@H](C(=O)Nc2cc(Cl)c(O)c(Cl)c2)O1 ZINC000130126910 296681607 /nfs/dbraw/zinc/68/16/07/296681607.db2.gz YDHFNWDGYZATMQ-LHLIQPBNSA-N 0 2 290.146 3.205 10 0 CGAELN CC(C)Oc1ccc([NH2+]CCCCC(=O)[O-])cc1 ZINC000020474610 171218776 /nfs/dbraw/zinc/21/87/76/171218776.db2.gz PJBQVPCKMJPNOV-UHFFFAOYSA-N 0 2 251.326 3.141 10 0 CGAELN CC(C)[C@@H](C)n1c(=O)c2ccsc2[nH]c1=S ZINC000035698395 172367228 /nfs/dbraw/zinc/36/72/28/172367228.db2.gz AAWJTIILEKSOBH-SSDOTTSWSA-N 0 2 254.380 3.338 10 0 CGAELN O=C([O-])c1cc2ccccc2c(NCC2CCC2)[nH+]1 ZINC000037181012 173013776 /nfs/dbraw/zinc/01/37/76/173013776.db2.gz JSGGGAHNCQCEKU-UHFFFAOYSA-N 0 2 256.305 3.145 10 0 CGAELN CC(C)(C)Cc1nc2cc(C(F)(F)F)cc(O)n2n1 ZINC000725243340 544111875 /nfs/dbraw/zinc/11/18/75/544111875.db2.gz XYSXBGJUTMKHHW-UHFFFAOYSA-N 0 2 273.258 3.042 10 0 CGAELN CC[C@@H](C)Cc1nc2cc(C(F)(F)F)cc(O)n2n1 ZINC000725242977 544111974 /nfs/dbraw/zinc/11/19/74/544111974.db2.gz DEMAJXNJPZQWLU-SSDOTTSWSA-N 0 2 273.258 3.042 10 0 CGAELN FC(F)(F)c1nc2c(cc(Cl)nc2Cl)[nH]1 ZINC000299889302 303121274 /nfs/dbraw/zinc/12/12/74/303121274.db2.gz HFDUOHSUGAAACF-UHFFFAOYSA-N 0 2 256.014 3.284 10 0 CGAELN Nc1[nH+]cc(-c2ccccc2C(F)(F)F)cc1C(=O)[O-] ZINC000065348537 303504708 /nfs/dbraw/zinc/50/47/08/303504708.db2.gz PVIVAVMHCSIRLP-UHFFFAOYSA-N 0 2 282.221 3.048 10 0 CGAELN O=C([O-])/C=C\c1ccc(OCc2cn3ccccc3[nH+]2)cc1 ZINC000096445681 534480157 /nfs/dbraw/zinc/48/01/57/534480157.db2.gz UGISWITUTBOCEB-TWGQIWQCSA-N 0 2 294.310 3.011 10 0 CGAELN Cc1cc2[nH+]c(C3CCC3)n(CCC(=O)[O-])c2cc1C ZINC000051848327 525670636 /nfs/dbraw/zinc/67/06/36/525670636.db2.gz FHBJSIVIYDDTJY-UHFFFAOYSA-N 0 2 272.348 3.395 10 0 CGAELN O=c1c2ccsc2[nH]c(=S)n1C(C1CC1)C1CC1 ZINC000049236534 527468675 /nfs/dbraw/zinc/46/86/75/527468675.db2.gz XQUZGFLOOUCPHL-UHFFFAOYSA-N 0 2 278.402 3.482 10 0 CGAELN