smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NS(=O)(=O)c2cccs2)c(C)c1 ZINC000000241719 368323513 /nfs/dbraw/zinc/32/35/13/368323513.db2.gz HPAGLMSDFXMTMX-UHFFFAOYSA-N 0 2 267.375 3.166 50 0 CGAALN O=c1c(Oc2ccccc2F)coc2cc(O)ccc12 ZINC000000390698 368355544 /nfs/dbraw/zinc/35/55/44/368355544.db2.gz HRRFNGSXGVNKIR-UHFFFAOYSA-N 0 2 272.231 3.430 50 0 CGAALN O=C1O[C@H](c2ccccc2)CC1=C(O)c1ccccc1 ZINC000000393505 368356473 /nfs/dbraw/zinc/35/64/73/368356473.db2.gz GEILAGHXJZORHE-CABCVRRESA-N 0 2 266.296 3.174 50 0 CGAALN O=C([O-])[C@@H]1CCC[N@@H+]1Cc1ccc(Cl)cc1Cl ZINC000003747813 368518267 /nfs/dbraw/zinc/51/82/67/368518267.db2.gz GITHDSVOAONHOU-NSHDSACASA-N 0 2 274.147 3.042 50 0 CGAALN O=C([O-])[C@@H]1CCC[N@H+]1Cc1ccc(Cl)cc1Cl ZINC000003747813 368518274 /nfs/dbraw/zinc/51/82/74/368518274.db2.gz GITHDSVOAONHOU-NSHDSACASA-N 0 2 274.147 3.042 50 0 CGAALN Cc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2O)cc1 ZINC000005417042 368563715 /nfs/dbraw/zinc/56/37/15/368563715.db2.gz NMWUAZBKUCUGGK-UHFFFAOYSA-N 0 2 286.718 3.263 50 0 CGAALN CCc1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000014255691 368679184 /nfs/dbraw/zinc/67/91/84/368679184.db2.gz ZCBAILDMXAKDEY-UHFFFAOYSA-N 0 2 297.326 3.328 50 0 CGAALN Cc1nccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)n1 ZINC000097379035 370240981 /nfs/dbraw/zinc/24/09/81/370240981.db2.gz OCAPNGJRCIUHRY-UHFFFAOYSA-N 0 2 298.129 3.050 50 0 CGAALN COC1(C(=O)C=C(O)c2ccccc2)CCCCC1 ZINC000100315253 370276290 /nfs/dbraw/zinc/27/62/90/370276290.db2.gz XXJOXZQPVZJXEK-UHFFFAOYSA-N 0 2 260.333 3.178 50 0 CGAALN O=C([C@H](F)C(F)(F)F)N(Cc1ccccc1)C1CC1 ZINC000225471466 376312693 /nfs/dbraw/zinc/31/26/93/376312693.db2.gz XLSZAUUSNDRDPC-NSHDSACASA-N 0 2 275.245 3.078 50 0 CGAALN O=C(C(F)C(F)(F)F)N(Cc1ccccc1)C1CC1 ZINC000225471466 376312701 /nfs/dbraw/zinc/31/27/01/376312701.db2.gz XLSZAUUSNDRDPC-NSHDSACASA-N 0 2 275.245 3.078 50 0 CGAALN Cc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)no1 ZINC000006706907 170231222 /nfs/dbraw/zinc/23/12/22/170231222.db2.gz SRNGWLCAYFRGSU-UHFFFAOYSA-N 0 2 294.376 3.018 50 0 CGAALN CSc1nc(-c2ccccc2)c(Br)c(=O)[nH]1 ZINC000007996491 295687996 /nfs/dbraw/zinc/68/79/96/295687996.db2.gz LJCIWPLTDYTNFV-UHFFFAOYSA-N 0 2 297.177 3.334 50 0 CGAALN CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@H]1C ZINC000104675613 186012631 /nfs/dbraw/zinc/01/26/31/186012631.db2.gz MBEDWSGNTDMFBK-VIFPVBQESA-N 0 2 271.345 3.169 50 0 CGAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1C ZINC000104675613 186012632 /nfs/dbraw/zinc/01/26/32/186012632.db2.gz MBEDWSGNTDMFBK-VIFPVBQESA-N 0 2 271.345 3.169 50 0 CGAALN CC(=O)c1sc(Nc2ccc(N(C)C)cc2)nc1C ZINC000000211851 368316891 /nfs/dbraw/zinc/31/68/91/368316891.db2.gz JVGMWWCHENJCEK-UHFFFAOYSA-N 0 2 275.377 3.464 50 0 CGAALN O=C(Cc1ccccc1)NCc1ccc(Cl)cc1 ZINC000000211200 368317015 /nfs/dbraw/zinc/31/70/15/368317015.db2.gz CUJRKBHKJZUFMG-UHFFFAOYSA-N 0 2 259.736 3.199 50 0 CGAALN Brc1ccccc1NCc1ccncc1 ZINC000000212650 368317283 /nfs/dbraw/zinc/31/72/83/368317283.db2.gz HUJQOHJZSZOMAF-UHFFFAOYSA-N 0 2 263.138 3.456 50 0 CGAALN Cc1ccc(S(=O)(=O)[C@@H](C)C(=O)c2ccccc2)cc1 ZINC000000614875 368392295 /nfs/dbraw/zinc/39/22/95/368392295.db2.gz VRJYQIIUEHYEGN-ZDUSSCGKSA-N 0 2 288.368 3.040 50 0 CGAALN O=C1c2cccc3cccc(c32)C(O)=C1c1ccccn1 ZINC000003833014 368519228 /nfs/dbraw/zinc/51/92/28/368519228.db2.gz ODSCALVNUPTBRM-UHFFFAOYSA-N 0 2 273.291 3.398 50 0 CGAALN CSc1nnc(Cc2ccc(C(C)C)cc2)c(=O)[nH]1 ZINC000027300676 368870294 /nfs/dbraw/zinc/87/02/94/368870294.db2.gz ANZYFVMYVAAJNS-UHFFFAOYSA-N 0 2 275.377 3.013 50 0 CGAALN CCCn1c(=O)c2c3c(sc2[nH]c1=S)CCCC3 ZINC000006016368 284127809 /nfs/dbraw/zinc/12/78/09/284127809.db2.gz AQCNMGYAGJTWLZ-UHFFFAOYSA-N 0 2 280.418 3.409 50 0 CGAALN O=c1c2c([nH]n1-c1nc3ccccc3s1)CCCC2 ZINC000100134591 370272358 /nfs/dbraw/zinc/27/23/58/370272358.db2.gz QCIFTVIFOWJGTB-UHFFFAOYSA-N 0 2 271.345 3.066 50 0 CGAALN C[C@@H](c1ccccc1)[N@H+]1CC[C@@H]([NH2+]Cc2cccnc2)C1 ZINC000229315861 376459694 /nfs/dbraw/zinc/45/96/94/376459694.db2.gz LREUFWQPTRHVSA-MAUKXSAKSA-N 0 2 281.403 3.007 50 0 CGAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1csc(C2CCCCC2)n1 ZINC000238101755 376767898 /nfs/dbraw/zinc/76/78/98/376767898.db2.gz RAEGYRHLGGSZLL-CYBMUJFWSA-N 0 2 294.420 3.240 50 0 CGAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1csc(C2CCCCC2)n1 ZINC000238101755 376767911 /nfs/dbraw/zinc/76/79/11/376767911.db2.gz RAEGYRHLGGSZLL-CYBMUJFWSA-N 0 2 294.420 3.240 50 0 CGAALN CSc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000007745673 170300412 /nfs/dbraw/zinc/30/04/12/170300412.db2.gz OUPJZJRGWAWMKZ-UHFFFAOYSA-N 0 2 285.415 3.271 50 0 CGAALN Cc1oc2cc(O)ccc2c(=O)c1-c1ccc(N)cc1 ZINC000005925628 302872708 /nfs/dbraw/zinc/87/27/08/302872708.db2.gz QCHJLRXHQOAYMJ-UHFFFAOYSA-N 0 2 267.284 3.056 50 0 biogenic CGAALN O=c1c2sccc2[nH]c(=S)n1Cc1ccc(F)cc1 ZINC000100028668 304816657 /nfs/dbraw/zinc/81/66/57/304816657.db2.gz YROSNHSDLHELBN-UHFFFAOYSA-N 0 2 292.360 3.308 50 0 CGAALN CCc1cc(-c2n[nH]c(=S)n2C[C@@H]2CCCO2)cs1 ZINC000000214028 368317716 /nfs/dbraw/zinc/31/77/16/368317716.db2.gz RDUXSZMLSLXXEX-JTQLQIEISA-N 0 2 295.433 3.411 50 0 CGAALN S=C1N=NC(Cc2ccc(Cl)c(Cl)c2)O1 ZINC000000128094 368296816 /nfs/dbraw/zinc/29/68/16/368296816.db2.gz CBYCRFATPPEVBH-UHFFFAOYSA-N 0 2 261.133 3.256 50 0 CGAALN S=c1[nH]nc(Cc2ccc(Cl)c(Cl)c2)o1 ZINC000000128094 368296823 /nfs/dbraw/zinc/29/68/23/368296823.db2.gz CBYCRFATPPEVBH-UHFFFAOYSA-N 0 2 261.133 3.256 50 0 CGAALN Cc1ccc(S(=O)(=O)[C@H](C)C(=O)c2ccccc2)cc1 ZINC000000614876 368392652 /nfs/dbraw/zinc/39/26/52/368392652.db2.gz VRJYQIIUEHYEGN-CYBMUJFWSA-N 0 2 288.368 3.040 50 0 CGAALN CCCc1cc2nc(-c3ccc(CC)s3)cc(=O)n2[nH]1 ZINC000023340005 368819911 /nfs/dbraw/zinc/81/99/11/368819911.db2.gz YHLDMHMQCXBMJE-UHFFFAOYSA-N 0 2 287.388 3.266 50 0 CGAALN Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1 ZINC000000613040 169674686 /nfs/dbraw/zinc/67/46/86/169674686.db2.gz UHBVWOBZRJFYHZ-UHFFFAOYSA-N 0 2 270.317 3.049 50 0 CGAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCC(C)C ZINC000096300007 392248176 /nfs/dbraw/zinc/24/81/76/392248176.db2.gz ZNVXIPHBJDRQQD-LBPRGKRZSA-N 0 2 284.363 3.338 50 0 CGAALN Cc1ccccc1-c1nc2ccc(Cl)cc2c(=O)n1O ZINC000005422932 302074710 /nfs/dbraw/zinc/07/47/10/302074710.db2.gz VEKZHNFRFTWUJE-UHFFFAOYSA-N 0 2 286.718 3.263 50 0 CGAALN O=C(N=C(O)Nc1cccc2ccccc21)C(F)(F)F ZINC000000108005 368292453 /nfs/dbraw/zinc/29/24/53/368292453.db2.gz CXVFPAFVKKFTDI-UHFFFAOYSA-N 0 2 282.221 3.050 50 0 CGAALN CC(=O)C=C(O)c1ccc(Cc2ccccc2)cc1 ZINC000096223322 370209130 /nfs/dbraw/zinc/20/91/30/370209130.db2.gz HJRNRVPALCWCIU-UHFFFAOYSA-N 0 2 252.313 3.439 50 0 CGAALN CCCn1c(=O)c2sc3ncccc3c2[nH]c1=S ZINC000101410712 370288832 /nfs/dbraw/zinc/28/88/32/370288832.db2.gz WKMMCOHZCYUVAO-UHFFFAOYSA-N 0 2 277.374 3.079 50 0 CGAALN C[C@@H]1CC(=O)c2c1c(Cl)cc(Br)c2O ZINC000020283961 296272512 /nfs/dbraw/zinc/27/25/12/296272512.db2.gz NEKQPXLINNFQMF-SCSAIBSYSA-N 0 2 275.529 3.498 50 0 CGAALN CC(C)Cn1c(=O)c2c3c(sc2[nH]c1=S)CCC3 ZINC000001300110 326794090 /nfs/dbraw/zinc/79/40/90/326794090.db2.gz FEVGYXUUDCKIDO-UHFFFAOYSA-N 0 2 280.418 3.265 50 0 CGAALN CC(/C=C/C(=O)c1c(O)cc(C)oc1=O)=C\c1ccccc1 ZINC000028296438 344913442 /nfs/dbraw/zinc/91/34/42/344913442.db2.gz ZRLVYOQESLOZEM-CDKJVOIVSA-N 0 2 296.322 3.496 50 0 CGAALN O=C(c1c(O)cc(F)cc1F)N1CCC[C@@H]1c1ccco1 ZINC000116453636 345978474 /nfs/dbraw/zinc/97/84/74/345978474.db2.gz YIFPDVNLSAQKQG-LLVKDONJSA-N 0 2 293.269 3.241 50 0 CGAALN Cc1cccc(N2C(=O)CN(Cc3ccccc3)C2=S)c1 ZINC000000216398 368316639 /nfs/dbraw/zinc/31/66/39/368316639.db2.gz SCSMSOPYHDOPDN-UHFFFAOYSA-N 0 2 296.395 3.129 50 0 CGAALN Cc1ccc(CSc2nc(C(F)(F)F)n[nH]2)cc1 ZINC000000115163 368293991 /nfs/dbraw/zinc/29/39/91/368293991.db2.gz ZJBNVIWAHMYQSR-UHFFFAOYSA-N 0 2 273.283 3.424 50 0 CGAALN O=S(=O)(Nc1ccc(F)cc1)c1ccc(Cl)s1 ZINC000000469492 368373994 /nfs/dbraw/zinc/37/39/94/368373994.db2.gz MKKZOKYBIJSRCH-UHFFFAOYSA-N 0 2 291.756 3.341 50 0 CGAALN Fc1ccc(-c2csc(Nc3ncccn3)n2)cc1 ZINC000000613497 368391938 /nfs/dbraw/zinc/39/19/38/368391938.db2.gz CXJHIIHWFHKUMY-UHFFFAOYSA-N 0 2 272.308 3.483 50 0 CGAALN O=C(c1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O ZINC000002476372 368456245 /nfs/dbraw/zinc/45/62/45/368456245.db2.gz TXOPSTZDOLCEGT-UHFFFAOYSA-N 0 2 292.290 3.243 50 0 CGAALN CC(C)C[C@H](NC(=O)OC(C)(C)C)c1n[nH]c(=S)o1 ZINC000003883110 368521817 /nfs/dbraw/zinc/52/18/17/368521817.db2.gz SVMJHKOSYDLJDF-QMMMGPOBSA-N 0 2 287.385 3.344 50 0 CGAALN CCCc1cc(=O)n2[nH]cc(-c3ccccc3OC)c2n1 ZINC000102690645 370309350 /nfs/dbraw/zinc/30/93/50/370309350.db2.gz PUFFZCOTSFCORJ-UHFFFAOYSA-N 0 2 283.331 3.063 50 0 CGAALN O=C([O-])c1ccc(SCc2cn3ccccc3[nH+]2)cc1 ZINC000008754336 170354321 /nfs/dbraw/zinc/35/43/21/170354321.db2.gz MIJFWPPINOKNBT-UHFFFAOYSA-N 0 2 284.340 3.325 50 0 CGAALN CCCn1ccs/c1=N\C(=O)Oc1ccccc1 ZINC000044125080 175143620 /nfs/dbraw/zinc/14/36/20/175143620.db2.gz WKAAENWPEZUETP-OWBHPGMISA-N 0 2 262.334 3.059 50 0 CGAALN Cc1nn(C)c(Cc2ccccc2)c1Br ZINC000044125323 175143706 /nfs/dbraw/zinc/14/37/06/175143706.db2.gz XTHOINJQQMZCDW-UHFFFAOYSA-N 0 2 265.154 3.082 50 0 CGAALN COc1ccc(-c2coc3cc(O)cc(C)c3c2=O)cc1 ZINC000011865148 295047607 /nfs/dbraw/zinc/04/76/07/295047607.db2.gz UKNAHPHZOVNWLJ-UHFFFAOYSA-N 0 2 282.295 3.483 50 0 biogenic CGAALN O=c1nc[nH]c2c3ccc(-c4cccs4)nc3sc21 ZINC000015224322 344883177 /nfs/dbraw/zinc/88/31/77/344883177.db2.gz UIROPDGRFGQAAM-UHFFFAOYSA-N 0 2 285.353 3.261 50 0 CGAALN Cc1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1 ZINC000003532617 368511611 /nfs/dbraw/zinc/51/16/11/368511611.db2.gz ZTTMQGLDSVNQFM-UHFFFAOYSA-N 0 2 283.299 3.074 50 0 CGAALN Cc1nn2c(nc(C)c(Cc3ccc(C(C)C)cc3)c2=O)[nH]1 ZINC000018223183 368742292 /nfs/dbraw/zinc/74/22/92/368742292.db2.gz PWCMHNUHVAIFDY-UHFFFAOYSA-N 0 2 296.374 3.161 50 0 CGAALN O=S(=O)(Nc1ccc2cc[nH]c2c1)c1ccccc1F ZINC000096286878 370209594 /nfs/dbraw/zinc/20/95/94/370209594.db2.gz LBKYHLWUDNKGOG-UHFFFAOYSA-N 0 2 290.319 3.108 50 0 CGAALN Cc1cccc([C@@H]2CCCN(c3cccc(C(=O)[O-])[nH+]3)C2)c1 ZINC000095525796 370202007 /nfs/dbraw/zinc/20/20/07/370202007.db2.gz QODVHESAMUUUCU-OAHLLOKOSA-N 0 2 296.370 3.472 50 0 CGAALN COc1cccc(-c2cc(=O)n(-c3ccccc3)[nH]2)c1 ZINC000100070111 370271233 /nfs/dbraw/zinc/27/12/33/370271233.db2.gz PXYMECZZUFOOSP-UHFFFAOYSA-N 0 2 266.300 3.254 50 0 CGAALN COc1cccc(C2=NN(c3ccccc3)C(=O)C2)c1 ZINC000100070111 370271236 /nfs/dbraw/zinc/27/12/36/370271236.db2.gz PXYMECZZUFOOSP-UHFFFAOYSA-N 0 2 266.300 3.254 50 0 CGAALN COc1ccc(N2N=C(c3cccc(OC)c3)CC2=O)cc1 ZINC000100139199 370272152 /nfs/dbraw/zinc/27/21/52/370272152.db2.gz IUDIKYQZKFUYEU-UHFFFAOYSA-N 0 2 296.326 3.262 50 0 CGAALN COc1ccc(-c2c(C)oc3cc(O)cc(=O)c-3c2O)cc1 ZINC000006556398 170212553 /nfs/dbraw/zinc/21/25/53/170212553.db2.gz PMZQAGVKVKZKQB-UHFFFAOYSA-N 0 2 298.294 3.188 50 0 biogenic CGAALN COc1ccc(-c2c(C)oc3cc(O)cc(O)c3c2=O)cc1 ZINC000006556398 170212554 /nfs/dbraw/zinc/21/25/54/170212554.db2.gz PMZQAGVKVKZKQB-UHFFFAOYSA-N 0 2 298.294 3.188 50 0 biogenic CGAALN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1-c1ccccc1F ZINC000037309349 173112010 /nfs/dbraw/zinc/11/20/10/173112010.db2.gz QYOLBGVTCLXABP-UHFFFAOYSA-N 0 2 270.263 3.171 50 0 CGAALN CCOC(=O)[C@@H](CC)C(=O)c1cccc(C(F)(F)F)c1 ZINC000043502057 175058978 /nfs/dbraw/zinc/05/89/78/175058978.db2.gz SAQCFLCFBPSEHW-NSHDSACASA-N 0 2 288.265 3.477 50 0 CGAALN O=Cc1cc(Br)c(Cl)c(Cl)c1O ZINC000040449961 304724401 /nfs/dbraw/zinc/72/44/01/304724401.db2.gz HMWSDCXXDUYDTO-UHFFFAOYSA-N 0 2 269.909 3.274 50 0 CGAALN O=c1cc(-c2ccccc2)nc2c(-c3ccccc3)c[nH]n21 ZINC000012421720 344879521 /nfs/dbraw/zinc/87/95/21/344879521.db2.gz WLRARQDGGNTOGU-UHFFFAOYSA-N 0 2 287.322 3.357 50 0 CGAALN COc1cccc(C(=O)C(C)=C(O)c2cccc(OC)c2)c1 ZINC000100802021 185725607 /nfs/dbraw/zinc/72/56/07/185725607.db2.gz GWRKOEOCDDCBGV-UHFFFAOYSA-N 0 2 298.338 3.406 50 0 CGAALN Cc1ccccc1NC(=O)CC(=O)c1ccccc1 ZINC000000210664 368317081 /nfs/dbraw/zinc/31/70/81/368317081.db2.gz JBEQBHKZZYOFCW-UHFFFAOYSA-N 0 2 253.301 3.207 50 0 CGAALN COc1ccc(NC(=O)c2ccc(C)cc2)cc1OC ZINC000000210732 368317092 /nfs/dbraw/zinc/31/70/92/368317092.db2.gz MDRJAJDYSAQGBL-UHFFFAOYSA-N 0 2 271.316 3.265 50 0 CGAALN O=C(NC(=O)c1ccc(Cl)cc1)Oc1ccccc1 ZINC000000092413 368286832 /nfs/dbraw/zinc/28/68/32/368286832.db2.gz FLMFMAFBWCKGBV-UHFFFAOYSA-N 0 2 275.691 3.269 50 0 CGAALN Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1 ZINC000013947735 368671129 /nfs/dbraw/zinc/67/11/29/368671129.db2.gz IGJFSDPGLIVHQY-UHFFFAOYSA-N 0 2 296.779 3.153 50 0 CGAALN COc1ccc(C(O)=CC(=O)c2cc(C)ccc2O)cc1 ZINC000100663002 370281804 /nfs/dbraw/zinc/28/18/04/370281804.db2.gz VCEIXMZBKPBKQX-UHFFFAOYSA-N 0 2 284.311 3.165 50 0 CGAALN COc1ccccc1C(=O)C=C(O)c1ccccc1OC ZINC000100780508 370283247 /nfs/dbraw/zinc/28/32/47/370283247.db2.gz RICSYNKWOQQKFX-UHFFFAOYSA-N 0 2 284.311 3.160 50 0 CGAALN CC1(C)CN(c2cccc(C(=O)[O-])[nH+]2)C[C@H]1c1ccccc1 ZINC000426398071 372157462 /nfs/dbraw/zinc/15/74/62/372157462.db2.gz PTDPHFNOCVNQAX-AWEZNQCLSA-N 0 2 296.370 3.410 50 0 CGAALN O=C([O-])[C@@H]1CCC[N@@H+]1Cc1csc(C2CCCCC2)n1 ZINC000262669586 377905577 /nfs/dbraw/zinc/90/55/77/377905577.db2.gz RAEGYRHLGGSZLL-ZDUSSCGKSA-N 0 2 294.420 3.240 50 0 CGAALN O=C([O-])[C@@H]1CCC[N@H+]1Cc1csc(C2CCCCC2)n1 ZINC000262669586 377905583 /nfs/dbraw/zinc/90/55/83/377905583.db2.gz RAEGYRHLGGSZLL-ZDUSSCGKSA-N 0 2 294.420 3.240 50 0 CGAALN Cc1c(C)c(C)c(S(=O)(=O)Nc2ccon2)c(C)c1C ZINC000006699220 170228265 /nfs/dbraw/zinc/22/82/65/170228265.db2.gz SJIGJLCQADUJJG-UHFFFAOYSA-N 0 2 294.376 3.018 50 0 CGAALN Cc1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000006706551 170231015 /nfs/dbraw/zinc/23/10/15/170231015.db2.gz LGZITVXXTJTMFB-UHFFFAOYSA-N 0 2 283.299 3.074 50 0 CGAALN Cc1cccc(C)c1NS(=O)(=O)c1cc(F)ccc1F ZINC000008106453 170319242 /nfs/dbraw/zinc/31/92/42/170319242.db2.gz DMNDYPMSSPCXKB-UHFFFAOYSA-N 0 2 297.326 3.382 50 0 CGAALN CCc1[nH]ccc1C(=O)N[C@H](C)c1ccc(F)cc1F ZINC000285167793 196212325 /nfs/dbraw/zinc/21/23/25/196212325.db2.gz YRNRFSGKDOCHBM-SECBINFHSA-N 0 2 278.302 3.346 50 0 CGAALN Oc1cc(I)cc(Cl)c1Cl ZINC000263624389 416524047 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368703134 /nfs/dbraw/zinc/70/31/34/368703134.db2.gz XHNZXQHWCFIPNI-UHFFFAOYSA-N 0 2 274.370 3.325 50 0 CGAALN CC(C)CCSc1nnc(Cc2ccccc2)c(=O)[nH]1 ZINC000016622597 368718609 /nfs/dbraw/zinc/71/86/09/368718609.db2.gz IWTMZURIUBMENJ-UHFFFAOYSA-N 0 2 289.404 3.306 50 0 CGAALN CC(C)(C)c1cc(=O)n2[nH]cc(-c3ccccc3)c2n1 ZINC000100756820 370282528 /nfs/dbraw/zinc/28/25/28/370282528.db2.gz VFOFOCFRTXMTEK-UHFFFAOYSA-N 0 2 267.332 3.399 50 0 CGAALN COc1ccccc1-c1coc2cc(O)ccc2c1=O ZINC000005729882 170134522 /nfs/dbraw/zinc/13/45/22/170134522.db2.gz AHLHZSCENKUUSF-UHFFFAOYSA-N 0 2 268.268 3.174 50 0 biogenic,in-vitro CGAALN O=C(c1c(O)cc(F)cc1F)N(Cc1ccco1)C1CC1 ZINC000066044453 345282893 /nfs/dbraw/zinc/28/28/93/345282893.db2.gz KOVOYBFSQHJHGG-UHFFFAOYSA-N 0 2 293.269 3.068 50 0 CGAALN CC(=O)N(C)N1c2ccccc2CCc2ccccc21 ZINC000000213401 368317051 /nfs/dbraw/zinc/31/70/51/368317051.db2.gz CUOFQDKBXWQUKA-UHFFFAOYSA-N 0 2 266.344 3.317 50 0 CGAALN O=S(=O)(Nc1ccc(F)c(Cl)c1)c1cccs1 ZINC000000249375 368324239 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370272790 /nfs/dbraw/zinc/27/27/90/370272790.db2.gz AIHKPHFSYXBPSN-UHFFFAOYSA-N 0 2 259.334 3.311 50 0 CGAALN CCCC(=O)C=C(O)c1cccc(Br)c1 ZINC000042413584 572366219 /nfs/dbraw/zinc/36/62/19/572366219.db2.gz OVLBGYXAYNOLTG-UHFFFAOYSA-N 0 2 269.138 3.391 50 0 CGAALN COc1cccc(Oc2coc3cc(O)ccc3c2=O)c1 ZINC000005729852 170134270 /nfs/dbraw/zinc/13/42/70/170134270.db2.gz KWGMDIDUQWHRMQ-UHFFFAOYSA-N 0 2 284.267 3.300 50 0 biogenic CGAALN COc1ccccc1NS(=O)(=O)c1ccccc1Cl ZINC000006919626 170255427 /nfs/dbraw/zinc/25/54/27/170255427.db2.gz UJMMYHKDPZNLLC-UHFFFAOYSA-N 0 2 297.763 3.149 50 0 CGAALN C[C@@H](c1ccco1)N(C)C(=O)c1c(O)cc(F)cc1F ZINC000095956436 345900952 /nfs/dbraw/zinc/90/09/52/345900952.db2.gz CIKFUZKKBQLYQY-QMMMGPOBSA-N 0 2 281.258 3.097 50 0 CGAALN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1-c1ccccc1 ZINC000000062099 368280826 /nfs/dbraw/zinc/28/08/26/368280826.db2.gz HLIJMHKQYSUDOJ-UHFFFAOYSA-N 0 2 252.273 3.032 50 0 CGAALN O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1F ZINC000000466051 368373026 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/nfs/dbraw/zinc/13/44/98/170134498.db2.gz YVJRFKZMPCHVJW-UHFFFAOYSA-N 0 2 272.231 3.010 50 0 CGAALN O=c1cc(O)cc2occ(-c3ccccc3F)c(O)c1-2 ZINC000005731331 170134499 /nfs/dbraw/zinc/13/44/99/170134499.db2.gz YVJRFKZMPCHVJW-UHFFFAOYSA-N 0 2 272.231 3.010 50 0 CGAALN O=c1c(Oc2ccc(F)cc2)coc2cc(O)cc(O)c12 ZINC000006557401 170213086 /nfs/dbraw/zinc/21/30/86/170213086.db2.gz VXXOBUIERKQLOC-UHFFFAOYSA-N 0 2 288.230 3.136 50 0 biogenic CGAALN CCCCc1cc2c(cc1O)occ(-c1cc[nH]n1)c2=O ZINC000006693638 344866222 /nfs/dbraw/zinc/86/62/22/344866222.db2.gz FQWBICNVOOAMOU-UHFFFAOYSA-N 0 2 284.315 3.231 50 0 CGAALN O=c1c2ccc(O)cc2occ1-c1ccc(F)cc1 ZINC000000307531 368338765 /nfs/dbraw/zinc/33/87/65/368338765.db2.gz QSPKURPSCTYUBO-UHFFFAOYSA-N 0 2 256.232 3.305 50 0 CGAALN O=S(=O)(Nc1cccc(F)c1)c1ccc(Cl)s1 ZINC000000811974 368396385 /nfs/dbraw/zinc/39/63/85/368396385.db2.gz VXQDHLYKMZUXSB-UHFFFAOYSA-N 0 2 291.756 3.341 50 0 CGAALN CCc1cccc(C)c1NS(=O)(=O)c1ccccc1F ZINC000016101230 368707332 /nfs/dbraw/zinc/70/73/32/368707332.db2.gz MNLRZFMLNMKFKM-UHFFFAOYSA-N 0 2 293.363 3.497 50 0 CGAALN CC(=O)n1cc(C2C(=O)CC(C)(C)CC2=O)c2ccccc21 ZINC000000297819 278254341 /nfs/dbraw/zinc/25/43/41/278254341.db2.gz KOHOMCTVUXTSTM-UHFFFAOYSA-N 0 2 297.354 3.343 50 0 CGAALN CCc1cc2c(cc1O)occ(-c1nc(C)cs1)c2=O ZINC000000046552 368277409 /nfs/dbraw/zinc/27/74/09/368277409.db2.gz KYKJGMTXQIEDNW-UHFFFAOYSA-N 0 2 287.340 3.493 50 0 CGAALN Cc1cc(C)nc(Nc2nc3ccccc3s2)n1 ZINC000000053232 368278171 /nfs/dbraw/zinc/27/81/71/368278171.db2.gz PLHCEZLRRVUOQJ-UHFFFAOYSA-N 0 2 256.334 3.447 50 0 CGAALN O=c1c2ccc(Cl)cc2[nH]c(=S)n1C1CCCC1 ZINC000006566736 368566922 /nfs/dbraw/zinc/56/69/22/368566922.db2.gz UXGKYYHKFCPZGH-UHFFFAOYSA-N 0 2 280.780 3.454 50 0 CGAALN Cc1ccc(Nc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1 ZINC000016777308 368721568 /nfs/dbraw/zinc/72/15/68/368721568.db2.gz LDRNCHACLVPRAL-UHFFFAOYSA-N 0 2 292.342 3.220 50 0 CGAALN COc1ccccc1-c1cc(=O)n(-c2ccccc2)[nH]1 ZINC000100070120 370271366 /nfs/dbraw/zinc/27/13/66/370271366.db2.gz FOCDVYAUEYKUNA-UHFFFAOYSA-N 0 2 266.300 3.254 50 0 CGAALN O=c1c(Cl)c(O)c2ccccc2n1Cc1ccccc1 ZINC000100398924 370278099 /nfs/dbraw/zinc/27/80/99/370278099.db2.gz BXTKXYIWEQUILS-UHFFFAOYSA-N 0 2 285.730 3.409 50 0 CGAALN Cc1[nH]c(C[N@@H+]2CCCC[C@H]2CCc2ccc(O)cc2)c[nH+]1 ZINC000216425270 376164430 /nfs/dbraw/zinc/16/44/30/376164430.db2.gz GCWUFCPSZXVWTH-KRWDZBQOSA-N 0 2 299.418 3.411 50 0 CGAALN C[C@@H]1CCCC[C@H]1n1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000000257668 296358526 /nfs/dbraw/zinc/35/85/26/296358526.db2.gz CQDSMHFDHHLAIS-ZWNOBZJWSA-N 0 2 258.321 3.486 50 0 CGAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(C)C)cc1 ZINC000004884290 170036524 /nfs/dbraw/zinc/03/65/24/170036524.db2.gz MBSGPAGUCVCSTO-UHFFFAOYSA-N 0 2 294.376 3.216 50 0 CGAALN CCOCCCn1c(=O)c2c(C)c(C)sc2[nH]c1=S ZINC000005929624 170156595 /nfs/dbraw/zinc/15/65/95/170156595.db2.gz LSGFERQHNHYBHL-UHFFFAOYSA-N 0 2 298.433 3.164 50 0 CGAALN Cc1cc(N[C@H](C(=O)[O-])C2CCCCC2)nc(C(C)C)[nH+]1 ZINC000038037074 174036535 /nfs/dbraw/zinc/03/65/35/174036535.db2.gz JPCFJMFQKQSBHH-AWEZNQCLSA-N 0 2 291.395 3.354 50 0 CGAALN CC(C)c1noc([C@H](C)Nc2nc(-c3ccccc3)no2)n1 ZINC000952983471 614341754 /nfs/dbraw/zinc/34/17/54/614341754.db2.gz FLNDBRXMFSCEIS-JTQLQIEISA-N 0 2 299.334 3.416 50 0 CGAALN CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)[C@@H]1C ZINC000107252372 345934097 /nfs/dbraw/zinc/93/40/97/345934097.db2.gz QCYDSQSUUWYGNY-SNVBAGLBSA-N 0 2 285.372 3.477 50 0 CGAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1C ZINC000107252372 345934104 /nfs/dbraw/zinc/93/41/04/345934104.db2.gz QCYDSQSUUWYGNY-SNVBAGLBSA-N 0 2 285.372 3.477 50 0 CGAALN O=C(Nc1ccc(F)cc1F)c1cccc(F)c1 ZINC000000210726 368317240 /nfs/dbraw/zinc/31/72/40/368317240.db2.gz QBXAPFUAPFDVCL-UHFFFAOYSA-N 0 2 251.207 3.356 50 0 CGAALN CCCc1c(C)c2cc(Cl)c(O)cc2oc1=O ZINC000000072906 368282802 /nfs/dbraw/zinc/28/28/02/368282802.db2.gz RRQOTTOQAVSLLB-UHFFFAOYSA-N 0 2 252.697 3.413 50 0 CGAALN O=S(=O)(Nc1ccc2c(c1)CCC2)c1cccs1 ZINC000003364026 368505490 /nfs/dbraw/zinc/50/54/90/368505490.db2.gz PZXZBOCPXBBBQV-UHFFFAOYSA-N 0 2 279.386 3.038 50 0 CGAALN O=S(=O)(Nc1ccccn1)c1cccc2ccccc21 ZINC000012560775 368620114 /nfs/dbraw/zinc/62/01/14/368620114.db2.gz YHLPQYMTDNQHPO-UHFFFAOYSA-N 0 2 284.340 3.036 50 0 CGAALN COc1ccc(CC(=O)c2cc(Cl)c(O)cc2O)cc1 ZINC000034442025 368974005 /nfs/dbraw/zinc/97/40/05/368974005.db2.gz JBCBFFFUINBPCU-UHFFFAOYSA-N 0 2 292.718 3.185 50 0 in-vitro CGAALN O=C([O-])c1ccc2[nH]c(CC3CCCCC3)[nH+]c2c1 ZINC000031773407 368918749 /nfs/dbraw/zinc/91/87/49/368918749.db2.gz LWZQTGIZMMRHTC-UHFFFAOYSA-N 0 2 258.321 3.384 50 0 CGAALN Cc1ccc(O)c(C(=O)C=C(O)c2ccccc2C)c1 ZINC000100489380 370279536 /nfs/dbraw/zinc/27/95/36/370279536.db2.gz IXRYCWWRJIOAAO-UHFFFAOYSA-N 0 2 268.312 3.465 50 0 biogenic CGAALN O=C1C(=C(O)c2ccccc2)CCC1=C(O)c1ccccc1 ZINC000100475175 370280026 /nfs/dbraw/zinc/28/00/26/370280026.db2.gz GKAMWXSVEFELHK-IYBDPMFKSA-N 0 2 292.334 3.348 50 0 CGAALN C[C@H]1CC[N@@H+](CCCn2cc[nH+]c2)[C@@H](c2ccco2)C1 ZINC000245882292 376925426 /nfs/dbraw/zinc/92/54/26/376925426.db2.gz NUNDUXKGDUPTGV-LSDHHAIUSA-N 0 2 273.380 3.339 50 0 CGAALN CCOc1ccc2[nH]c(=O)c(Cc3ccccc3)c(O)c2c1 ZINC000005799682 170141729 /nfs/dbraw/zinc/14/17/29/170141729.db2.gz WNWGQERJYTYVIK-UHFFFAOYSA-N 0 2 295.338 3.223 50 0 biogenic,in-vitro CGAALN Cc1ccc(N2N=C(c3ccccc3)CC2=O)c(C)c1 ZINC000006775556 170242440 /nfs/dbraw/zinc/24/24/40/170242440.db2.gz WRZVVRSAOFCMJO-UHFFFAOYSA-N 0 2 264.328 3.444 50 0 CGAALN Fc1ccc(NCc2ccc3c(c2)OCCO3)cc1F ZINC000000213762 368317679 /nfs/dbraw/zinc/31/76/79/368317679.db2.gz GXZFTQXBQXZVAM-UHFFFAOYSA-N 0 2 277.270 3.348 50 0 CGAALN CC(C)(C)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000073313 368283135 /nfs/dbraw/zinc/28/31/35/368283135.db2.gz PWAGFHSCLKYRGT-UHFFFAOYSA-N 0 2 296.417 3.241 50 0 CGAALN O=c1c(Oc2ccc(F)cc2)coc2cc(O)ccc12 ZINC000000390352 368355029 /nfs/dbraw/zinc/35/50/29/368355029.db2.gz QGFPGRUZJPJEKY-UHFFFAOYSA-N 0 2 272.231 3.430 50 0 biogenic CGAALN CCCCS(=O)(=O)Nc1nc2c(ccc(C)c2C)s1 ZINC000028304084 368885034 /nfs/dbraw/zinc/88/50/34/368885034.db2.gz FNLFVLZPFPRCKH-UHFFFAOYSA-N 0 2 298.433 3.455 50 0 CGAALN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1Cc1ccsc1 ZINC000063154616 369642466 /nfs/dbraw/zinc/64/24/66/369642466.db2.gz USNDZAFXQDADAF-UHFFFAOYSA-N 0 2 272.329 3.153 50 0 CGAALN COCCC(=O)Nc1c(O)c(Cl)cc(Cl)c1Cl ZINC000095450656 370196285 /nfs/dbraw/zinc/19/62/85/370196285.db2.gz TUFJAXACSLWBEM-UHFFFAOYSA-N 0 2 298.553 3.327 50 0 CGAALN CC(C)n1c(=O)c2c3c(sc2[nH]c1=S)CCC3 ZINC000003887577 391919214 /nfs/dbraw/zinc/91/92/14/391919214.db2.gz SQKCWOYVFPEPNZ-UHFFFAOYSA-N 0 2 266.391 3.190 50 0 CGAALN CCn1c(=O)c2c3c(sc2[nH]c1=S)CCCCC3 ZINC000006371733 170195638 /nfs/dbraw/zinc/19/56/38/170195638.db2.gz LCZHFPBORGBNNM-UHFFFAOYSA-N 0 2 280.418 3.409 50 0 CGAALN O=c1cc(-c2ccccc2Cl)[nH]n1-c1ccccc1 ZINC000010157335 170399043 /nfs/dbraw/zinc/39/90/43/170399043.db2.gz FNXWYEYUCJIMQI-UHFFFAOYSA-N 0 2 270.719 3.486 50 0 CGAALN CC(C)(C)C(=O)c1ccc(O)c(Br)c1 ZINC000088120930 640614429 /nfs/dbraw/zinc/61/44/29/640614429.db2.gz FQSJWTLXQWCPNI-UHFFFAOYSA-N 0 2 257.127 3.384 50 0 CGAALN Cc1cc(Cl)cc(C)c1OCCn1ccnc1 ZINC000000213763 368317796 /nfs/dbraw/zinc/31/77/96/368317796.db2.gz HPGLBSZZIJWNOV-UHFFFAOYSA-N 0 2 250.729 3.232 50 0 CGAALN CO[C@@H](CNC(=O)CC(F)(F)F)c1cccc(Cl)c1 ZINC000266283318 190246111 /nfs/dbraw/zinc/24/61/11/190246111.db2.gz BCKBBLCSCJFGFX-JTQLQIEISA-N 0 2 295.688 3.096 50 0 CGAALN Cc1cccc(NS(=O)(=O)c2cc(C)c(C)cc2C)n1 ZINC000004970465 170047031 /nfs/dbraw/zinc/04/70/31/170047031.db2.gz ZJTKDNGFXPLILH-UHFFFAOYSA-N 0 2 290.388 3.116 50 0 CGAALN Cc1sc2[nH]c(=S)n(C(C)C)c(=O)c2c1C ZINC000006566822 302881154 /nfs/dbraw/zinc/88/11/54/302881154.db2.gz YLVAXXRZKOZYCY-UHFFFAOYSA-N 0 2 254.380 3.318 50 0 CGAALN O=c1c2c(nc3c(-c4ccc(Cl)cc4)c[nH]n31)CCC2 ZINC000100657091 304844285 /nfs/dbraw/zinc/84/42/85/304844285.db2.gz DWLYIFITHZCQCL-UHFFFAOYSA-N 0 2 285.734 3.244 50 0 CGAALN Oc1c(F)cc(Br)cc1Br ZINC000002584289 304844531 /nfs/dbraw/zinc/84/45/31/304844531.db2.gz XJDJZAUITWTZAS-UHFFFAOYSA-N 0 2 269.895 3.056 50 0 CGAALN Fc1ccc([C@H](Cc2n[nH]c(=S)o2)c2ccco2)cc1 ZINC000012410012 368612244 /nfs/dbraw/zinc/61/22/44/368612244.db2.gz TYAKYOOOISXOPR-NSHDSACASA-N 0 2 290.319 3.465 50 0 CGAALN CCCCn1c(S)nc2c(-c3ccccc3)c[nH]c2c1=O ZINC000100071596 370271546 /nfs/dbraw/zinc/27/15/46/370271546.db2.gz WRDPHVHKOKKWFA-UHFFFAOYSA-N 0 2 299.399 3.480 50 0 CGAALN CCCc1cc(=O)n2[nH]cc(-c3ccccc3)c2n1 ZINC000100756841 370282575 /nfs/dbraw/zinc/28/25/75/370282575.db2.gz XVSADEATTHVNNS-UHFFFAOYSA-N 0 2 253.305 3.054 50 0 CGAALN CCCn1c(=O)c2c3c(sc2[nH]c1=S)CCC3 ZINC000006016367 170168377 /nfs/dbraw/zinc/16/83/77/170168377.db2.gz MYPDYAUFNRVKTP-UHFFFAOYSA-N 0 2 266.391 3.019 50 0 CGAALN Cc1ccc(C)c(NS(=O)(=O)c2cc(F)ccc2F)c1 ZINC000008104686 170318838 /nfs/dbraw/zinc/31/88/38/170318838.db2.gz JMMPDUPMWJQPIA-UHFFFAOYSA-N 0 2 297.326 3.382 50 0 CGAALN Oc1c(Cl)cc(NC(=S)NC2CC2)cc1Cl ZINC000017007691 170720002 /nfs/dbraw/zinc/72/00/02/170720002.db2.gz 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OJGQFYYLKNCIJD-NSHDSACASA-N 0 2 266.300 3.189 50 0 in-man CGAALN O=S(=O)(Nc1nc2ccccc2s1)c1ccccc1 ZINC000000029142 368271122 /nfs/dbraw/zinc/27/11/22/368271122.db2.gz XOELFPSLJIQWFL-UHFFFAOYSA-N 0 2 290.369 3.097 50 0 CGAALN Cc1ccnc(NS(=O)(=O)c2ccc(C)c(C)c2C)c1 ZINC000000310864 368338694 /nfs/dbraw/zinc/33/86/94/368338694.db2.gz AZIDYKPDXCORDN-UHFFFAOYSA-N 0 2 290.388 3.116 50 0 CGAALN S=c1[nH]nc(CSc2nc3ccccc3s2)o1 ZINC000002481150 368455553 /nfs/dbraw/zinc/45/55/53/368455553.db2.gz JQUJYSYDBLQZJE-UHFFFAOYSA-N 0 2 281.387 3.260 50 0 CGAALN Cc1ccc(C(=O)C=C(O)c2ccccc2C)c(O)c1 ZINC000004638135 368553514 /nfs/dbraw/zinc/55/35/14/368553514.db2.gz ZUNCJHDHTZWAKD-UHFFFAOYSA-N 0 2 268.312 3.465 50 0 CGAALN O=c1[nH]c(SCc2ccccc2)nnc1-c1ccccc1 ZINC000013114041 368643592 /nfs/dbraw/zinc/64/35/92/368643592.db2.gz GIDUYOLVTNVGNP-UHFFFAOYSA-N 0 2 295.367 3.124 50 0 CGAALN CCCCc1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000013552385 368657966 /nfs/dbraw/zinc/65/79/66/368657966.db2.gz WPBBXYVQSWQQGQ-UHFFFAOYSA-N 0 2 287.388 3.426 50 0 CGAALN Clc1cnc(N2CC[C@@]3(CCOC3)C2)c(Cl)c1 ZINC000225822339 189765038 /nfs/dbraw/zinc/76/50/38/189765038.db2.gz OCJXXTSEHVVWIR-GFCCVEGCSA-N 0 2 273.163 3.005 50 0 CGAALN CCCn1c(C)[nH+]c2cc(C(=O)[O-])cc(Br)c21 ZINC000095496114 284128079 /nfs/dbraw/zinc/12/80/79/284128079.db2.gz SMQSAXPZTOZSAW-UHFFFAOYSA-N 0 2 297.152 3.215 50 0 CGAALN Cc1cccc([C@H]2CCCN(c3cccc(C(=O)[O-])[nH+]3)C2)c1 ZINC000095525797 370202016 /nfs/dbraw/zinc/20/20/16/370202016.db2.gz QODVHESAMUUUCU-HNNXBMFYSA-N 0 2 296.370 3.472 50 0 CGAALN COc1ccc(N2N=C(c3ccccc3)CC2=O)cc1 ZINC000100137264 370272938 /nfs/dbraw/zinc/27/29/38/370272938.db2.gz AEYBFMOKPLNJKM-UHFFFAOYSA-N 0 2 266.300 3.254 50 0 CGAALN CCCCn1c(=O)c2ccc(Cl)cc2[nH]c1=S ZINC000100433177 370279147 /nfs/dbraw/zinc/27/91/47/370279147.db2.gz QCSCKCPEFKXSCN-UHFFFAOYSA-N 0 2 268.769 3.139 50 0 CGAALN Cc1[nH+]ccn1CC[N@@H+](C)Cc1ccc(Cl)c(F)c1 ZINC000215618549 376149551 /nfs/dbraw/zinc/14/95/51/376149551.db2.gz 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/nfs/dbraw/zinc/31/76/85/368317685.db2.gz UILDSECUOTXKCT-ZDUSSCGKSA-N 0 2 283.375 3.417 50 0 CGAALN O=C(COc1ccc(F)cc1)N1CCCc2ccccc21 ZINC000000213154 368317691 /nfs/dbraw/zinc/31/76/91/368317691.db2.gz REBJNFJLPYUWAQ-UHFFFAOYSA-N 0 2 285.318 3.184 50 0 CGAALN CCOc1cc(C=O)c(Br)c(Cl)c1O ZINC000000454508 368369572 /nfs/dbraw/zinc/36/95/72/368369572.db2.gz MVMATNKFDAXVDH-UHFFFAOYSA-N 0 2 279.517 3.019 50 0 CGAALN CCCCc1c(C)nc2[nH]c(C3CCCCC3)nn2c1=O ZINC000101419160 370289220 /nfs/dbraw/zinc/28/92/20/370289220.db2.gz SRYBDMHCEPIOMI-UHFFFAOYSA-N 0 2 288.395 3.116 50 0 CGAALN Cc1ccc(C)c(NS(=O)(=O)c2ccccc2F)c1 ZINC000006368714 170195653 /nfs/dbraw/zinc/19/56/53/170195653.db2.gz WOPKCYKYVKAVFW-UHFFFAOYSA-N 0 2 279.336 3.243 50 0 CGAALN COc1ccccc1-c1c(C)n[nH]c1-c1ccc(O)cc1O ZINC000008915089 170358831 /nfs/dbraw/zinc/35/88/31/170358831.db2.gz HCVGDCZENHADEF-UHFFFAOYSA-N 0 2 296.326 3.472 50 0 CGAALN CCCCCc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O ZINC000009060400 170362575 /nfs/dbraw/zinc/36/25/75/170362575.db2.gz UODHJDALNALBTM-UHFFFAOYSA-N 0 2 284.363 3.083 50 0 CGAALN Cc1cc(=O)oc2c(C)c(O)c(C(=O)c3ccccc3)cc12 ZINC000000449393 301068011 /nfs/dbraw/zinc/06/80/11/301068011.db2.gz IZRUFTOBKOCOTR-UHFFFAOYSA-N 0 2 294.306 3.346 50 0 CGAALN Cc1ccc(NCc2nc(=O)c3sccc3[nH]2)c(C)c1 ZINC000037328805 301646898 /nfs/dbraw/zinc/64/68/98/301646898.db2.gz GOKKKJBCSGQPFS-UHFFFAOYSA-N 0 2 285.372 3.214 50 0 CGAALN O=Cc1ccc2nc(-c3ccccc3)sc2c1O ZINC000261361139 346402544 /nfs/dbraw/zinc/40/25/44/346402544.db2.gz QUDHOXQKCHZNFB-UHFFFAOYSA-N 0 2 255.298 3.481 50 0 CGAALN Cc1cc(=O)[nH]c(N=NC2=CC(C)CC(C)(C)C2)n1 ZINC000390832538 346574802 /nfs/dbraw/zinc/57/48/02/346574802.db2.gz AIRNPNVWGNYHBA-UHFFFAOYSA-N 0 2 260.341 3.025 50 0 CGAALN CC(C)(C)c1ccc(CSc2nncc(=O)[nH]2)cc1 ZINC000000148914 368302032 /nfs/dbraw/zinc/30/20/32/368302032.db2.gz ZCCSGSDKAZPLAU-UHFFFAOYSA-N 0 2 275.377 3.167 50 0 CGAALN S=c1[nH]nc(C[C@H](c2ccco2)c2ccccc2)o1 ZINC000012323440 368608597 /nfs/dbraw/zinc/60/85/97/368608597.db2.gz WQTJLZFULDAVHI-NSHDSACASA-N 0 2 272.329 3.326 50 0 CGAALN Cc1cccc(Nc2nnc(Cc3ccccc3)c(=O)[nH]2)c1 ZINC000008997504 170361372 /nfs/dbraw/zinc/36/13/72/170361372.db2.gz CBGMJNZOYFOSKA-UHFFFAOYSA-N 0 2 292.342 3.220 50 0 CGAALN Cc1c(O)c(C(F)(F)F)nn1-c1ccc(C)cc1 ZINC000000336486 300982727 /nfs/dbraw/zinc/98/27/27/300982727.db2.gz YSYACRDSRJNJJS-UHFFFAOYSA-N 0 2 256.227 3.214 50 0 CGAALN Cc1cccc(NS(=O)(=O)c2ccccc2F)c1C ZINC000003322493 326805759 /nfs/dbraw/zinc/80/57/59/326805759.db2.gz ZOBLWWXWHXRUGX-UHFFFAOYSA-N 0 2 279.336 3.243 50 0 CGAALN C[C@H](c1ccco1)N(C)C(=O)c1c(O)cc(F)cc1F ZINC000095956437 345901365 /nfs/dbraw/zinc/90/13/65/345901365.db2.gz CIKFUZKKBQLYQY-MRVPVSSYSA-N 0 2 281.258 3.097 50 0 CGAALN Cc1cccc(Cn2c3ccccc3sc2=O)c1 ZINC000000216472 368317506 /nfs/dbraw/zinc/31/75/06/368317506.db2.gz YIBALWCFGXQPNQ-UHFFFAOYSA-N 0 2 255.342 3.420 50 0 CGAALN S=c1[nH]nc(CNc2cc(Cl)ccc2Cl)o1 ZINC000000379025 368353096 /nfs/dbraw/zinc/35/30/96/368353096.db2.gz WYMJSADAVLMQNZ-UHFFFAOYSA-N 0 2 276.148 3.277 50 0 CGAALN CCCCCOc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1 ZINC000002191970 368450474 /nfs/dbraw/zinc/45/04/74/368450474.db2.gz ABQKBYVHOVAZNP-KGLIPLIRSA-N 0 2 295.404 3.044 50 0 CGAALN CC1=NN(Cc2c(Cl)cccc2Cl)C(=O)C1 ZINC000003886346 368522554 /nfs/dbraw/zinc/52/25/54/368522554.db2.gz MWTLFGBCJNUKKU-UHFFFAOYSA-N 0 2 257.120 3.102 50 0 CGAALN O=NN=c1[nH]c2ccccc2n1Cc1ccccc1 ZINC000003876412 368522565 /nfs/dbraw/zinc/52/25/65/368522565.db2.gz AEBATSBJPQQUKI-UHFFFAOYSA-N 0 2 252.277 3.178 50 0 CGAALN Cc1ccccc1-c1coc2cc(O)ccc2c1=O ZINC000004258618 368539969 /nfs/dbraw/zinc/53/99/69/368539969.db2.gz MUPIRJGMCPUAQL-UHFFFAOYSA-N 0 2 252.269 3.474 50 0 CGAALN CCOC(=O)C(=O)Cc1ncc(C(F)(F)F)cc1Cl ZINC000100913849 370285338 /nfs/dbraw/zinc/28/53/38/370285338.db2.gz IWXQQTQLGFZTKF-WTKPLQERSA-N 0 2 295.644 3.216 50 0 CGAALN FC(F)(F)c1cnc(Cc2n[nH]c(=S)o2)c(Cl)c1 ZINC000263625000 190071240 /nfs/dbraw/zinc/07/12/40/190071240.db2.gz VXACWEKLVKKARR-UHFFFAOYSA-N 0 2 295.673 3.016 50 0 CGAALN CC1=CC(C)(C)NC(=S)N1c1ccccc1S ZINC000004636472 391921103 /nfs/dbraw/zinc/92/11/03/391921103.db2.gz HYMDTYGHYSUVHW-UHFFFAOYSA-N 0 2 264.419 3.352 50 0 CGAALN Cc1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1C ZINC000006623220 170220044 /nfs/dbraw/zinc/22/00/44/170220044.db2.gz XUVIMDQVLQVHMT-UHFFFAOYSA-N 0 2 297.326 3.382 50 0 CGAALN O=c1c2sccc2[nH]c(=S)n1CCc1cccs1 ZINC000035698354 172366923 /nfs/dbraw/zinc/36/69/23/172366923.db2.gz BMFTUJFNBFTDDD-UHFFFAOYSA-N 0 2 294.426 3.425 50 0 CGAALN COc1ccc(-n2c(C)[nH+]c3cc(C(=O)[O-])ccc32)cc1 ZINC000000266835 295050776 /nfs/dbraw/zinc/05/07/76/295050776.db2.gz HOTZZQAFAOSRML-UHFFFAOYSA-N 0 2 282.299 3.041 50 0 biogenic CGAALN O=C([O-])Cn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000025883443 344905072 /nfs/dbraw/zinc/90/50/72/344905072.db2.gz BNSIJHUQNGRVHE-UHFFFAOYSA-N 0 2 258.321 3.169 50 0 CGAALN COc1ccccc1Cn1c2ccccc2nc1[C@H](C)O ZINC000000210345 368317301 /nfs/dbraw/zinc/31/73/01/368317301.db2.gz PDQDDMBMDUHXCX-LBPRGKRZSA-N 0 2 282.343 3.147 50 0 biogenic CGAALN CCOc1ccc2[nH]cc(C(=O)c3ccccc3)c(=O)c2c1 ZINC000000248698 368324389 /nfs/dbraw/zinc/32/43/89/368324389.db2.gz UMFGVGSWGRJAMG-UHFFFAOYSA-N 0 2 293.322 3.158 50 0 CGAALN O=c1cnnc(SCc2ccc(Cl)cc2Cl)[nH]1 ZINC000001281252 368406376 /nfs/dbraw/zinc/40/63/76/368406376.db2.gz NUJOJEURDPNHBY-UHFFFAOYSA-N 0 2 288.159 3.176 50 0 CGAALN CCCCc1cc(=O)oc2cc(O)c(Cl)cc12 ZINC000002910663 368485927 /nfs/dbraw/zinc/48/59/27/368485927.db2.gz JJMCRAFDMADYIY-UHFFFAOYSA-N 0 2 252.697 3.495 50 0 CGAALN CCOc1ccccc1-n1c(C)[nH+]c2cc(C(=O)[O-])ccc21 ZINC000004638829 368552779 /nfs/dbraw/zinc/55/27/79/368552779.db2.gz BJLFXAZHVHRXBE-UHFFFAOYSA-N 0 2 296.326 3.431 50 0 CGAALN CCc1onc(C)c1NC(=O)c1cc(F)cc(Cl)c1O ZINC000089943923 370052275 /nfs/dbraw/zinc/05/22/75/370052275.db2.gz WSSOAONIYRDTIZ-UHFFFAOYSA-N 0 2 298.701 3.296 50 0 CGAALN COc1ccc(C(O)=CC(=O)c2ccc(C)cc2O)cc1 ZINC000100435052 370278941 /nfs/dbraw/zinc/27/89/41/370278941.db2.gz FDSWLEMPCDVWNG-UHFFFAOYSA-N 0 2 284.311 3.165 50 0 biogenic CGAALN CCN(C(=O)c1c(O)cc(F)cc1F)C1CCCC1 ZINC000098020407 541996449 /nfs/dbraw/zinc/99/64/49/541996449.db2.gz IBKCGCIJLAETIO-UHFFFAOYSA-N 0 2 269.291 3.075 50 0 CGAALN CC(C)c1c(O)nc(SCc2ccc(F)cc2)[nH]c1=O ZINC000005095304 170065786 /nfs/dbraw/zinc/06/57/86/170065786.db2.gz JDKLZFBWLOCABV-UHFFFAOYSA-N 0 2 294.351 3.030 50 0 CGAALN COc1ccc(C)cc1-n1c(C)[nH+]c2cc(C(=O)[O-])ccc21 ZINC000004638833 295103009 /nfs/dbraw/zinc/10/30/09/295103009.db2.gz HGBKWMACDGRKBI-UHFFFAOYSA-N 0 2 296.326 3.349 50 0 CGAALN COc1ccc(C(O)=CC(=O)c2ccc(F)cc2)cc1 ZINC000100631263 230392125 /nfs/dbraw/zinc/39/21/25/230392125.db2.gz YLCYJPFTFAYMLO-UHFFFAOYSA-N 0 2 272.275 3.290 50 0 CGAALN Cc1ccc(C(=O)C=C(O)c2ccccc2)c(O)c1 ZINC000106435001 186117276 /nfs/dbraw/zinc/11/72/76/186117276.db2.gz LRGILNVRZXLMQP-UHFFFAOYSA-N 0 2 254.285 3.156 50 0 CGAALN CC(=O)Cc1nsc(Nc2cccc(Cl)c2)n1 ZINC000000213091 368316939 /nfs/dbraw/zinc/31/69/39/368316939.db2.gz VEMMCXQHUYYOSR-UHFFFAOYSA-N 0 2 267.741 3.067 50 0 CGAALN O=S(=O)(Nc1ccccn1)c1ccc2ccccc2c1 ZINC000001514507 368418078 /nfs/dbraw/zinc/41/80/78/368418078.db2.gz BUIGBHVEPAARAU-UHFFFAOYSA-N 0 2 284.340 3.036 50 0 CGAALN O=C(NOCc1ccccc1)C1(c2ccc(F)cc2)CC1 ZINC000023040152 368815649 /nfs/dbraw/zinc/81/56/49/368815649.db2.gz CPOFABLKGSYNEB-UHFFFAOYSA-N 0 2 285.318 3.105 50 0 CGAALN O=c1c2sccc2[nH]c(=S)n1Cc1ccccc1F ZINC000100020649 370270530 /nfs/dbraw/zinc/27/05/30/370270530.db2.gz DPCBLSGJRQXASO-UHFFFAOYSA-N 0 2 292.360 3.308 50 0 CGAALN Cc1ccc(C(=O)C=C(O)c2cccc(C)c2)c(O)c1 ZINC000100143295 370272482 /nfs/dbraw/zinc/27/24/82/370272482.db2.gz FBZYHQIKJSWEER-UHFFFAOYSA-N 0 2 268.312 3.465 50 0 CGAALN COc1ccccc1N1N=C(C)C(Cc2ccccc2)C1=O ZINC000101446503 370289202 /nfs/dbraw/zinc/28/92/02/370289202.db2.gz LMSXRBZEGGWZNK-UHFFFAOYSA-N 0 2 294.354 3.486 50 0 CGAALN CCOC(=O)[C@H](C(=O)c1cccc(Cl)c1)C(C)C ZINC000043502123 541873026 /nfs/dbraw/zinc/87/30/26/541873026.db2.gz RFBLNNHOUKITDU-LBPRGKRZSA-N 0 2 268.740 3.358 50 0 CGAALN C[C@H](c1ccccc1)[N@H+]1CC[C@H]([NH2+]Cc2cccnc2)C1 ZINC000071857568 392191700 /nfs/dbraw/zinc/19/17/00/392191700.db2.gz LREUFWQPTRHVSA-QAPCUYQASA-N 0 2 281.403 3.007 50 0 CGAALN Cc1ccc(C(O)=CC(=O)COc2ccccc2)cc1 ZINC000100498211 392266866 /nfs/dbraw/zinc/26/68/66/392266866.db2.gz UTJARQRDULCFQU-UHFFFAOYSA-N 0 2 268.312 3.216 50 0 biogenic CGAALN Cc1[nH]c(-c2cccc(C(F)(F)F)c2)[nH+]c1C(=O)[O-] ZINC000035320770 172123805 /nfs/dbraw/zinc/12/38/05/172123805.db2.gz HRUGKWPGIJLEOT-UHFFFAOYSA-N 0 2 270.210 3.102 50 0 CGAALN COc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 ZINC000011764632 295004102 /nfs/dbraw/zinc/00/41/02/295004102.db2.gz JVEMWXSMSUNXSD-UHFFFAOYSA-N 0 2 268.268 3.174 50 0 biogenic CGAALN Oc1c(F)c(F)c(Br)cc1Br ZINC000065337318 304844343 /nfs/dbraw/zinc/84/43/43/304844343.db2.gz XVJAVYGPVLJPCP-UHFFFAOYSA-N 0 2 287.885 3.195 50 0 CGAALN O=c1cc(C(F)(F)F)c2cc(Cl)c(O)cc2o1 ZINC000000088719 368285635 /nfs/dbraw/zinc/28/56/35/368285635.db2.gz AJOANILONFCHFL-UHFFFAOYSA-N 0 2 264.586 3.171 50 0 CGAALN CC(C)(C)OC(=O)NC(=O)c1ccc(Cl)cc1 ZINC000000108038 368291875 /nfs/dbraw/zinc/29/18/75/368291875.db2.gz RIMREVTWFVJWNL-UHFFFAOYSA-N 0 2 255.701 3.005 50 0 CGAALN COc1cc(C)nc(Nc2nc(C)c3ccc(C)cc3n2)n1 ZINC000003900913 368523866 /nfs/dbraw/zinc/52/38/66/368523866.db2.gz TXVMANHHMPKMLH-UHFFFAOYSA-N 0 2 295.346 3.097 50 0 CGAALN Cc1cc2c([nH]c(=S)n(Cc3ccco3)c2=O)s1 ZINC000017007959 368724929 /nfs/dbraw/zinc/72/49/29/368724929.db2.gz LTELAELTSVYHHG-UHFFFAOYSA-N 0 2 278.358 3.070 50 0 CGAALN CCOc1ccc(Br)c(O)c1Cl ZINC000261494446 286560289 /nfs/dbraw/zinc/56/02/89/286560289.db2.gz XTWBHNUZVNNDCO-UHFFFAOYSA-N 0 2 251.507 3.207 50 0 CGAALN CONC(=O)[C@@H](C)Sc1cc(Cl)ccc1Cl ZINC000048346025 416449774 /nfs/dbraw/zinc/44/97/74/416449774.db2.gz ORPZPDVDNSELCY-ZCFIWIBFSA-N 0 2 280.176 3.152 50 0 CGAALN COc1ccccc1-n1c(C)[nH+]c2cc(C(=O)[O-])ccc21 ZINC000000266819 295345169 /nfs/dbraw/zinc/34/51/69/295345169.db2.gz MMRHIBCEUIBLEM-UHFFFAOYSA-N 0 2 282.299 3.041 50 0 CGAALN CCCCn1c(=O)c2sc3ncccc3c2[nH]c1=S ZINC000334160157 333239742 /nfs/dbraw/zinc/23/97/42/333239742.db2.gz LPHKYZFNGHZJOR-UHFFFAOYSA-N 0 2 291.401 3.095 50 0 CGAALN CC(C)C(=O)C=C(O)c1cccc(Br)c1 ZINC000070953024 567890915 /nfs/dbraw/zinc/89/09/15/567890915.db2.gz XQQZDLKBDPGSHW-UHFFFAOYSA-N 0 2 269.138 3.247 50 0 CGAALN CCN(CC)C(=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000000211374 368317375 /nfs/dbraw/zinc/31/73/75/368317375.db2.gz ADSJIDIMDOQATJ-UHFFFAOYSA-N 0 2 281.355 3.400 50 0 CGAALN CC1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000000216441 368317559 /nfs/dbraw/zinc/31/75/59/368317559.db2.gz AERDAUHOGLBWMX-UHFFFAOYSA-N 0 2 282.181 3.321 50 0 CGAALN Cc1cc(C)cc(NS(=O)(=O)c2cccs2)c1 ZINC000000241736 368323212 /nfs/dbraw/zinc/32/32/12/368323212.db2.gz OTPHHUDMBMHMDE-UHFFFAOYSA-N 0 2 267.375 3.166 50 0 CGAALN CCCCc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000002503596 368457871 /nfs/dbraw/zinc/45/78/71/368457871.db2.gz TYHDHPUAOQCPDZ-UHFFFAOYSA-N 0 2 294.376 3.126 50 0 CGAALN O=S(=O)(Nc1nccs1)c1ccc2ccccc2c1 ZINC000002922245 368486005 /nfs/dbraw/zinc/48/60/05/368486005.db2.gz RXHPRTJNRJVZGC-UHFFFAOYSA-N 0 2 290.369 3.097 50 0 CGAALN CCOC(=O)CSC(=S)Nc1ccc(C)cc1C ZINC000003131786 368492477 /nfs/dbraw/zinc/49/24/77/368492477.db2.gz CGQBOROGFNHGBB-UHFFFAOYSA-N 0 2 283.418 3.297 50 0 CGAALN COc1ccc(O)c(C(=O)C=C(O)c2ccccc2C)c1 ZINC000004638000 368552500 /nfs/dbraw/zinc/55/25/00/368552500.db2.gz VHTSKMHKLINOAO-UHFFFAOYSA-N 0 2 284.311 3.165 50 0 CGAALN Cc1csc(-c2c(C)oc3cc(O)ccc3c2=O)n1 ZINC000005730836 368564488 /nfs/dbraw/zinc/56/44/88/368564488.db2.gz ASMQLOHYQFPHKH-UHFFFAOYSA-N 0 2 273.313 3.239 50 0 CGAALN O=C(Nc1cccc2c1CCCC2)c1ccc2[nH]nnc2c1 ZINC000022879989 368812607 /nfs/dbraw/zinc/81/26/07/368812607.db2.gz XSTCGFWHTSJLKS-UHFFFAOYSA-N 0 2 292.342 3.089 50 0 CGAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCC(C)C ZINC000009060207 397603910 /nfs/dbraw/zinc/60/39/10/397603910.db2.gz ZNVXIPHBJDRQQD-GFCCVEGCSA-N 0 2 284.363 3.338 50 0 CGAALN COc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1 ZINC000005729796 170133851 /nfs/dbraw/zinc/13/38/51/170133851.db2.gz FUGYQGXYGJQPQY-UHFFFAOYSA-N 0 2 284.267 3.300 50 0 biogenic CGAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1ccc(Cl)cc1Cl ZINC000006321059 170191078 /nfs/dbraw/zinc/19/10/78/170191078.db2.gz GITHDSVOAONHOU-LLVKDONJSA-N 0 2 274.147 3.042 50 0 CGAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1ccc(Cl)cc1Cl ZINC000006321059 170191079 /nfs/dbraw/zinc/19/10/79/170191079.db2.gz GITHDSVOAONHOU-LLVKDONJSA-N 0 2 274.147 3.042 50 0 CGAALN Cc1ccc(S(=O)(=O)Nc2c(C)cccc2C)s1 ZINC000009378589 170375295 /nfs/dbraw/zinc/37/52/95/170375295.db2.gz JASXECRQYASKJC-UHFFFAOYSA-N 0 2 281.402 3.474 50 0 CGAALN O=c1c2c(nc3c(-c4ccc(Cl)cc4)c[nH]n31)CCCC2 ZINC000004399814 304815821 /nfs/dbraw/zinc/81/58/21/304815821.db2.gz VYNHRNAFIVENIR-UHFFFAOYSA-N 0 2 299.761 3.222 50 0 CGAALN CC1=NN(c2nc(-c3ccc(F)cc3)cs2)C(=O)[C@@H]1C ZINC000106868883 619255882 /nfs/dbraw/zinc/25/58/82/619255882.db2.gz AGENANJGILSBHU-MRVPVSSYSA-N 0 2 289.335 3.308 50 0 CGAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1C ZINC000106868883 619255883 /nfs/dbraw/zinc/25/58/83/619255883.db2.gz AGENANJGILSBHU-MRVPVSSYSA-N 0 2 289.335 3.308 50 0 CGAALN O=c1cc(NCc2ccccc2)[nH]nc1-c1ccccc1 ZINC000000087796 368285691 /nfs/dbraw/zinc/28/56/91/368285691.db2.gz LYKXFDDKISYEEU-UHFFFAOYSA-N 0 2 277.327 3.049 50 0 CGAALN O=c1c2ccc(O)cc2oc(C(F)(F)F)c1-c1ccon1 ZINC000001504637 368416561 /nfs/dbraw/zinc/41/65/61/368416561.db2.gz NQZQMTRWHPDKKO-UHFFFAOYSA-N 0 2 297.188 3.172 50 0 CGAALN CCCOc1ccccc1NS(=O)(=O)c1cccs1 ZINC000003368628 368505502 /nfs/dbraw/zinc/50/55/02/368505502.db2.gz WYKVKQJADQLSAD-UHFFFAOYSA-N 0 2 297.401 3.338 50 0 CGAALN O=c1[nH]c(F)c(Cl)c2c1Oc1ccccc1O2 ZINC000009075692 368575271 /nfs/dbraw/zinc/57/52/71/368575271.db2.gz BPECSYCLEFSBJF-UHFFFAOYSA-N 0 2 253.616 3.065 50 0 CGAALN Cc1sc2[nH]c(=S)n(CC(C)C)c(=O)c2c1C ZINC000006512055 368567698 /nfs/dbraw/zinc/56/76/98/368567698.db2.gz LVNVIOCVTPORHN-UHFFFAOYSA-N 0 2 268.407 3.393 50 0 CGAALN S=c1[nH]nc(C[C@@H](c2ccco2)c2ccccc2)o1 ZINC000012323441 368607665 /nfs/dbraw/zinc/60/76/65/368607665.db2.gz WQTJLZFULDAVHI-LLVKDONJSA-N 0 2 272.329 3.326 50 0 CGAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCC(C)C ZINC000100134610 370272503 /nfs/dbraw/zinc/27/25/03/370272503.db2.gz AZZHEUXZAINVPX-UHFFFAOYSA-N 0 2 284.363 3.351 50 0 CGAALN CCc1cc2c(cc1O)occ(-c1csc(C)n1)c2=O ZINC000005686758 170128998 /nfs/dbraw/zinc/12/89/98/170128998.db2.gz OETJKZWKKCLDCI-UHFFFAOYSA-N 0 2 287.340 3.493 50 0 biogenic CGAALN Cc1ccc(NS(=O)(=O)c2cc(C)c(C)cc2C)nc1 ZINC000039975139 174180261 /nfs/dbraw/zinc/18/02/61/174180261.db2.gz IBNJCJUDFNYIDJ-UHFFFAOYSA-N 0 2 290.388 3.116 50 0 CGAALN O=C([O-])CSc1[nH+]ccc2c1ccn2Cc1ccccc1 ZINC000045796038 175383960 /nfs/dbraw/zinc/38/39/60/175383960.db2.gz RXTMEJVDPGXLQR-UHFFFAOYSA-N 0 2 298.367 3.261 50 0 CGAALN COc1ccc(-c2c/c(=N\O)c3ccccc3o2)cc1 ZINC000012653048 295046216 /nfs/dbraw/zinc/04/62/16/295046216.db2.gz BOHFFKCXNBCTPQ-SAPNQHFASA-N 0 2 267.284 3.398 50 0 biogenic CGAALN Oc1c(F)c(Br)ccc1Br ZINC000263625065 304844514 /nfs/dbraw/zinc/84/45/14/304844514.db2.gz WKTGHGBPXISBSN-UHFFFAOYSA-N 0 2 269.895 3.056 50 0 CGAALN O=c1cnn(-c2ccccc2)c(O)c1Sc1ccccc1 ZINC000006927909 344866003 /nfs/dbraw/zinc/86/60/03/344866003.db2.gz WFFWQACHRWWHQE-UHFFFAOYSA-N 0 2 296.351 3.089 50 0 CGAALN O=c1c(Sc2ccccc2)c(O)cnn1-c1ccccc1 ZINC000006927909 344866006 /nfs/dbraw/zinc/86/60/06/344866006.db2.gz WFFWQACHRWWHQE-UHFFFAOYSA-N 0 2 296.351 3.089 50 0 CGAALN O=C([O-])/C=C/c1[nH+]c(-c2ccccc2)n2ccccc12 ZINC000000070013 368282227 /nfs/dbraw/zinc/28/22/27/368282227.db2.gz UQGRBXNXIVUGMC-MDZDMXLPSA-N 0 2 264.284 3.099 50 0 CGAALN O=c1c2sccc2[nH]c(=S)n1CCc1ccccc1 ZINC000000425417 368362295 /nfs/dbraw/zinc/36/22/95/368362295.db2.gz PRWIOEGVJASEDF-UHFFFAOYSA-N 0 2 288.397 3.363 50 0 CGAALN CCc1cccc(C)c1NS(=O)(=O)c1cccs1 ZINC000000609790 368391324 /nfs/dbraw/zinc/39/13/24/368391324.db2.gz HQJBZJCRZFXVKG-UHFFFAOYSA-N 0 2 281.402 3.420 50 0 CGAALN O=C1N=NC(C2c3ccccc3Oc3ccccc32)O1 ZINC000004288612 368540624 /nfs/dbraw/zinc/54/06/24/368540624.db2.gz FCKSJNBVCBGASY-UHFFFAOYSA-N 0 2 266.256 3.061 50 0 CGAALN O=c1[nH]nc(C2c3ccccc3Oc3ccccc32)o1 ZINC000004288612 368540630 /nfs/dbraw/zinc/54/06/30/368540630.db2.gz FCKSJNBVCBGASY-UHFFFAOYSA-N 0 2 266.256 3.061 50 0 CGAALN Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)n[nH]1 ZINC000100334418 370277346 /nfs/dbraw/zinc/27/73/46/370277346.db2.gz JVVMPTYSJCLVGX-UHFFFAOYSA-N 0 2 288.738 3.238 50 0 CGAALN O=C(C=C(O)c1cccc(Br)c1)CC1CC1 ZINC000585672367 378398429 /nfs/dbraw/zinc/39/84/29/378398429.db2.gz FADITDOGEKTGNI-UHFFFAOYSA-N 0 2 281.149 3.391 50 0 CGAALN CC[C@H](C)c1c(O)nc(SCc2ccccc2)[nH]c1=O ZINC000008607103 170342651 /nfs/dbraw/zinc/34/26/51/170342651.db2.gz FPVWAFWRULQCFX-JTQLQIEISA-N 0 2 290.388 3.281 50 0 CGAALN CC(=O)c1cccc(NS(=O)(=O)c2ccc(C)s2)c1 ZINC000009378588 170375209 /nfs/dbraw/zinc/37/52/09/170375209.db2.gz VOHOFPJCNLIPKN-UHFFFAOYSA-N 0 2 295.385 3.060 50 0 CGAALN O=c1c(-c2nc(-c3cccs3)no2)c[nH]c2ccccc21 ZINC000020730574 171270768 /nfs/dbraw/zinc/27/07/68/171270768.db2.gz YBEPMCKOILDNCX-UHFFFAOYSA-N 0 2 295.323 3.307 50 0 CGAALN O=C([O-])[C@H](Cc1ccco1)n1cc[nH+]c1-c1ccsc1 ZINC000072149007 176326804 /nfs/dbraw/zinc/32/68/04/176326804.db2.gz JERCVSBJRIRLOF-LBPRGKRZSA-N 0 2 288.328 3.073 50 0 CGAALN CC1(C)Cc2c(sc3[nH]c(=S)[nH]c(=O)c23)CS1 ZINC000009354482 281370005 /nfs/dbraw/zinc/37/00/05/281370005.db2.gz MDLAXCQEYPRYMN-UHFFFAOYSA-N 0 2 284.431 3.215 50 0 CGAALN O=c1cc(-c2ccccc2)[nH]c2c(S)cccc12 ZINC000001636762 304816767 /nfs/dbraw/zinc/81/67/67/304816767.db2.gz RBUQLDTVPBGGCE-UHFFFAOYSA-N 0 2 253.326 3.484 50 0 CGAALN Cc1nc(-c2coc3cc(O)cc(C)c3c2=O)cs1 ZINC000006556536 368567737 /nfs/dbraw/zinc/56/77/37/368567737.db2.gz WZPMVUCDOCPVLT-UHFFFAOYSA-N 0 2 273.313 3.239 50 0 biogenic CGAALN O=c1cc(-c2cccc(F)c2)oc2cc(O)ccc12 ZINC000057312309 369534570 /nfs/dbraw/zinc/53/45/70/369534570.db2.gz OMSFSNSSFZUDDH-UHFFFAOYSA-N 0 2 256.232 3.305 50 0 CGAALN C[C@H](c1ccccc1)N1CC[C@@H]([NH2+]Cc2cscn2)C1 ZINC000229315769 376460116 /nfs/dbraw/zinc/46/01/16/376460116.db2.gz KTSBNYMMGPYILQ-UKRRQHHQSA-N 0 2 287.432 3.068 50 0 CGAALN Cc1nn(C)c(CCc2ccccc2)c1Br ZINC000044125354 175143637 /nfs/dbraw/zinc/14/36/37/175143637.db2.gz HMHPXSUURILHKU-UHFFFAOYSA-N 0 2 279.181 3.276 50 0 CGAALN COC(=O)c1cc(-c2ccc(N)cc2)nc2ccccc21 ZINC000000211212 368317695 /nfs/dbraw/zinc/31/76/95/368317695.db2.gz SLJVLRVWOJQKEM-UHFFFAOYSA-N 0 2 278.311 3.271 50 0 CGAALN Cc1ccc(NS(=O)(=O)c2cccs2)cc1C ZINC000000447380 368369207 /nfs/dbraw/zinc/36/92/07/368369207.db2.gz GAIVVVPZWQYVJD-UHFFFAOYSA-N 0 2 267.375 3.166 50 0 CGAALN CCCc1c(=O)n2nc(CC)[nH]c2nc1-c1ccccc1 ZINC000102708926 284104652 /nfs/dbraw/zinc/10/46/52/284104652.db2.gz FVRMHEVDYBSEGB-UHFFFAOYSA-N 0 2 282.347 3.012 50 0 CGAALN CSC[C@H](C)N(C)C(=O)c1cc(F)cc(Cl)c1O ZINC000095426957 370189602 /nfs/dbraw/zinc/18/96/02/370189602.db2.gz UFZVLEYXRSHCOQ-ZETCQYMHSA-N 0 2 291.775 3.008 50 0 CGAALN COc1ccccc1-n1[nH]c(-c2ccccc2)cc1=O ZINC000100139214 370272597 /nfs/dbraw/zinc/27/25/97/370272597.db2.gz DRXQUXYNTKIOJT-UHFFFAOYSA-N 0 2 266.300 3.254 50 0 CGAALN COc1ccccc1N1N=C(c2ccccc2)CC1=O ZINC000100139214 370272599 /nfs/dbraw/zinc/27/25/99/370272599.db2.gz DRXQUXYNTKIOJT-UHFFFAOYSA-N 0 2 266.300 3.254 50 0 CGAALN CCCC(=O)C=C(O)c1ccc(Br)cc1 ZINC000042413596 572366234 /nfs/dbraw/zinc/36/62/34/572366234.db2.gz DFLILZFHPNPDKG-UHFFFAOYSA-N 0 2 269.138 3.391 50 0 CGAALN Cc1c(Cl)c(C)c(C=O)c(O)c1Br ZINC000000242220 391907494 /nfs/dbraw/zinc/90/74/94/391907494.db2.gz WXZOTBVPDJYZPO-UHFFFAOYSA-N 0 2 263.518 3.237 50 0 CGAALN CCc1cnc(C[N@H+](C)Cc2ccc(C(=O)[O-])cc2)s1 ZINC000263315372 131289651 /nfs/dbraw/zinc/28/96/51/131289651.db2.gz HMTKNDZNCZMIKA-UHFFFAOYSA-N 0 2 290.388 3.036 50 0 CGAALN CCc1cnc(C[N@@H+](C)Cc2ccc(C(=O)[O-])cc2)s1 ZINC000263315372 131289653 /nfs/dbraw/zinc/28/96/53/131289653.db2.gz HMTKNDZNCZMIKA-UHFFFAOYSA-N 0 2 290.388 3.036 50 0 CGAALN On1nnc2c1c(Cl)c(Cl)c(Cl)c2Cl ZINC000005670126 397603284 /nfs/dbraw/zinc/60/32/84/397603284.db2.gz YCSOKVXQTSKIPQ-UHFFFAOYSA-N 0 2 272.906 3.282 50 0 CGAALN CC(C)c1cc(=O)n(-c2nc3ccccc3s2)[nH]1 ZINC000005481690 170103584 /nfs/dbraw/zinc/10/35/84/170103584.db2.gz HUTFECFUXOFDTB-UHFFFAOYSA-N 0 2 259.334 3.045 50 0 CGAALN CCCn1c(=O)c2cc(CC)sc2[nH]c1=S ZINC000005925254 170156079 /nfs/dbraw/zinc/15/60/79/170156079.db2.gz IRBBKEOKJPLMIF-UHFFFAOYSA-N 0 2 254.380 3.093 50 0 CGAALN CCC(=O)C=C(O)c1cccc(Br)c1 ZINC000020375701 171171499 /nfs/dbraw/zinc/17/14/99/171171499.db2.gz QQROBCKFFPGRFI-UHFFFAOYSA-N 0 2 255.111 3.001 50 0 CGAALN Cc1cccc(C(O)=CC(=O)c2cc(C)ccc2O)c1 ZINC000102736937 618793937 /nfs/dbraw/zinc/79/39/37/618793937.db2.gz OOIMPQUJERWQAD-UHFFFAOYSA-N 0 2 268.312 3.465 50 0 CGAALN O=S(=O)(Nc1ccsc1)c1ccccc1Cl ZINC000098013594 230390595 /nfs/dbraw/zinc/39/05/95/230390595.db2.gz POTBBYIWDHXZLT-UHFFFAOYSA-N 0 2 273.766 3.202 50 0 CGAALN OCCn1nc(-c2ccccc2)cc1-c1ccccc1 ZINC000000211868 368317688 /nfs/dbraw/zinc/31/76/88/368317688.db2.gz AOFZRKYYWGXJES-UHFFFAOYSA-N 0 2 264.328 3.209 50 0 CGAALN CCOC(=O)C=C(O)c1ccc(-c2ccccc2)cc1 ZINC000002575903 368466882 /nfs/dbraw/zinc/46/68/82/368466882.db2.gz MJCRLYUYIXGGAX-UHFFFAOYSA-N 0 2 268.312 3.490 50 0 CGAALN O=c1oc2cc(O)c(Cl)cc2c2c1CCCC2 ZINC000003902502 368523315 /nfs/dbraw/zinc/52/33/15/368523315.db2.gz PIZFKAWPTPSHFH-UHFFFAOYSA-N 0 2 250.681 3.031 50 0 biogenic CGAALN O=C([O-])C[N@@H+]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000172074241 372895843 /nfs/dbraw/zinc/89/58/43/372895843.db2.gz ABAWUYUMDSNWAM-LLVKDONJSA-N 0 2 274.147 3.215 50 0 CGAALN O=C([O-])C[N@H+]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000172074241 372895849 /nfs/dbraw/zinc/89/58/49/372895849.db2.gz ABAWUYUMDSNWAM-LLVKDONJSA-N 0 2 274.147 3.215 50 0 CGAALN CCCCS(=O)(=O)Nc1nc2ccc(C)cc2s1 ZINC000006700027 170228580 /nfs/dbraw/zinc/22/85/80/170228580.db2.gz QOEMKRSMWOZLOY-UHFFFAOYSA-N 0 2 284.406 3.147 50 0 CGAALN O=c1cnnc(Nc2ccc(Oc3ccccc3)cc2)[nH]1 ZINC000008743131 170353281 /nfs/dbraw/zinc/35/32/81/170353281.db2.gz VDLUULYJQLIHFC-UHFFFAOYSA-N 0 2 280.287 3.113 50 0 CGAALN CC(C)c1noc([C@@H](C)Nc2nc(-c3ccccc3)no2)n1 ZINC000952983473 614341852 /nfs/dbraw/zinc/34/18/52/614341852.db2.gz FLNDBRXMFSCEIS-SNVBAGLBSA-N 0 2 299.334 3.416 50 0 CGAALN O=c1[nH]c(-c2ccco2)nnc1-c1ccc(Cl)cc1 ZINC000085432606 179060505 /nfs/dbraw/zinc/06/05/05/179060505.db2.gz ZOAMJAIYODVWRB-UHFFFAOYSA-N 0 2 273.679 3.158 50 0 CGAALN COc1ccc2[nH]cc(C(=O)c3ccc(C)cc3)c(=O)c2c1 ZINC000000248724 368324484 /nfs/dbraw/zinc/32/44/84/368324484.db2.gz RHIOWKQJHIBPQH-UHFFFAOYSA-N 0 2 293.322 3.076 50 0 CGAALN O=c1sc2ccccc2n1Cc1ccc(F)cc1 ZINC000000211436 368316955 /nfs/dbraw/zinc/31/69/55/368316955.db2.gz UCZQUUHHEUXKMO-UHFFFAOYSA-N 0 2 259.305 3.250 50 0 CGAALN CSc1ccccc1NS(=O)(=O)c1cccs1 ZINC000000452604 368369533 /nfs/dbraw/zinc/36/95/33/368369533.db2.gz ZVZXQNFEGGEJDS-UHFFFAOYSA-N 0 2 285.415 3.271 50 0 CGAALN CCCCCOc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000002191972 368450299 /nfs/dbraw/zinc/45/02/99/368450299.db2.gz ABQKBYVHOVAZNP-KBPBESRZSA-N 0 2 295.404 3.044 50 0 CGAALN Cc1ccc(C(O)=CC(=O)c2ccc(C)cc2O)cc1 ZINC000004693019 368557029 /nfs/dbraw/zinc/55/70/29/368557029.db2.gz HAGNHCZVDLXREA-UHFFFAOYSA-N 0 2 268.312 3.465 50 0 biogenic CGAALN CCc1cc2c([nH]c(=S)n(CC(C)C)c2=O)s1 ZINC000016991481 368725198 /nfs/dbraw/zinc/72/51/98/368725198.db2.gz GLWALEFOMOIAEZ-UHFFFAOYSA-N 0 2 268.407 3.339 50 0 CGAALN COC(=O)c1cc(=O)c2cc(Cl)cc(Cl)c2[nH]1 ZINC000038537092 292002624 /nfs/dbraw/zinc/00/26/24/292002624.db2.gz GPHBMGYRXSTKML-UHFFFAOYSA-N 0 2 272.087 3.034 50 0 CGAALN Cc1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1C ZINC000008104566 170318920 /nfs/dbraw/zinc/31/89/20/170318920.db2.gz JOWAUOGFPGQYKI-UHFFFAOYSA-N 0 2 297.326 3.382 50 0 CGAALN CCOC(=O)[C@H](Oc1cccc(OC)c1)c1ccccc1 ZINC000044124726 175143567 /nfs/dbraw/zinc/14/35/67/175143567.db2.gz IOHXDSYGHRCYON-MRXNPFEDSA-N 0 2 286.327 3.378 50 0 CGAALN COc1cccc(-c2coc3cc(O)ccc3c2=O)c1 ZINC000000162916 368306385 /nfs/dbraw/zinc/30/63/85/368306385.db2.gz SVIVXHGAPCFWCS-UHFFFAOYSA-N 0 2 268.268 3.174 50 0 CGAALN Cc1ccc(-c2csc3[nH]c(=O)cc(O)c23)cc1 ZINC000057315558 369535153 /nfs/dbraw/zinc/53/51/53/369535153.db2.gz OMRLCSHGUBOIKQ-UHFFFAOYSA-N 0 2 257.314 3.271 50 0 CGAALN COC[C@@H]1CCC[N@@H+](Cc2c[nH+]c(CC3CCCC3)[nH]2)C1 ZINC000097660339 370249613 /nfs/dbraw/zinc/24/96/13/370249613.db2.gz IFIRYSVJQAOZQX-OAHLLOKOSA-N 0 2 291.439 3.001 50 0 CGAALN O=c1nc(CSc2ccc(F)cc2)[nH]c2ccsc21 ZINC000005173986 170073547 /nfs/dbraw/zinc/07/35/47/170073547.db2.gz BEEOEXMPQSKUHE-UHFFFAOYSA-N 0 2 292.360 3.416 50 0 CGAALN Cc1ccc(NS(=O)(=O)c2c(F)cccc2F)c(C)c1 ZINC000007053127 170264171 /nfs/dbraw/zinc/26/41/71/170264171.db2.gz NZKIZRFTDHUOAT-UHFFFAOYSA-N 0 2 297.326 3.382 50 0 CGAALN CCc1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1 ZINC000021316505 171302482 /nfs/dbraw/zinc/30/24/82/171302482.db2.gz AJHUFWXIIAQWJE-UHFFFAOYSA-N 0 2 297.326 3.328 50 0 CGAALN O=C([O-])CCCCc1[nH]c2ccc(Cl)cc2[nH+]1 ZINC000035323401 172125751 /nfs/dbraw/zinc/12/57/51/172125751.db2.gz PYDRZOYUEAQWEX-UHFFFAOYSA-N 0 2 252.701 3.014 50 0 CGAALN CC(C)(C)c1ccc(-c2ccc(N)[nH+]c2C(=O)[O-])cc1 ZINC000065355898 278559192 /nfs/dbraw/zinc/55/91/92/278559192.db2.gz IZXQXFLABGLKCR-UHFFFAOYSA-N 0 2 270.332 3.327 50 0 CGAALN CC(C)c1cc(=O)n2[nH]cc(-c3ccccc3)c2n1 ZINC000100756845 280585881 /nfs/dbraw/zinc/58/58/81/280585881.db2.gz DQZDNYKBELOOIO-UHFFFAOYSA-N 0 2 253.305 3.225 50 0 CGAALN CC(C)n1c(S)nc2c(-c3ccccc3)c[nH]c2c1=O ZINC000100071614 280752596 /nfs/dbraw/zinc/75/25/96/280752596.db2.gz PVHSNKQGTLDEQQ-UHFFFAOYSA-N 0 2 285.372 3.261 50 0 CGAALN COc1ccccc1C(O)=CC(=O)c1ccc(C)cc1O ZINC000105991636 186096832 /nfs/dbraw/zinc/09/68/32/186096832.db2.gz KBFVXXLQSIZKNK-UHFFFAOYSA-N 0 2 284.311 3.165 50 0 biogenic CGAALN Cc1ccnc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000000231811 368320544 /nfs/dbraw/zinc/32/05/44/368320544.db2.gz KKOTXKOAYOBNFS-UHFFFAOYSA-N 0 2 290.388 3.116 50 0 CGAALN O=C1O[C@H](c2ccccc2)CC1=C(O)c1ccccc1 ZINC000000393503 368356123 /nfs/dbraw/zinc/35/61/23/368356123.db2.gz GEILAGHXJZORHE-GJZGRUSLSA-N 0 2 266.296 3.174 50 0 CGAALN O=C1CC(c2ccccc2)=NN1c1cccc(Cl)c1 ZINC000004427449 368546404 /nfs/dbraw/zinc/54/64/04/368546404.db2.gz KXZSBVDJUWCDEG-UHFFFAOYSA-N 0 2 270.719 3.481 50 0 CGAALN Cc1cc(C)cc(NS(=O)(=O)c2cc(F)ccc2F)c1 ZINC000014255427 368679814 /nfs/dbraw/zinc/67/98/14/368679814.db2.gz DMRZVTDKHLMCJP-UHFFFAOYSA-N 0 2 297.326 3.382 50 0 CGAALN COc1ccc(C2=NN(c3ccc(C)cc3)C(=O)C2)cc1 ZINC000018193623 368741645 /nfs/dbraw/zinc/74/16/45/368741645.db2.gz XTGKOYFEPRTGCF-UHFFFAOYSA-N 0 2 280.327 3.145 50 0 CGAALN CCc1cccc(NS(=O)(=O)c2ccccc2F)c1 ZINC000003323764 169879110 /nfs/dbraw/zinc/87/91/10/169879110.db2.gz MLJMBRQSFKSCCH-UHFFFAOYSA-N 0 2 279.336 3.189 50 0 CGAALN CCOC(=O)C(C)(C)CCCOc1ccccc1 ZINC000044124930 175143979 /nfs/dbraw/zinc/14/39/79/175143979.db2.gz OAYFUVRTEVNSKD-UHFFFAOYSA-N 0 2 250.338 3.435 50 0 CGAALN O=C(c1ccccc1)c1c[nH]c2ccc(F)cc2c1=O ZINC000067172447 280212784 /nfs/dbraw/zinc/21/27/84/280212784.db2.gz IKMRSOSVRKDETC-UHFFFAOYSA-N 0 2 267.259 3.311 50 0 CGAALN COC(=O)C=C(O)c1ccc(-c2ccccc2)cc1 ZINC000002574198 368466650 /nfs/dbraw/zinc/46/66/50/368466650.db2.gz TYIZFWZJRSSQBB-UHFFFAOYSA-N 0 2 254.285 3.099 50 0 CGAALN Cc1cccc2[nH+]c(CSc3ncccc3C(=O)[O-])cn21 ZINC000003305284 368501595 /nfs/dbraw/zinc/50/15/95/368501595.db2.gz XYZSYSBJAIWHTB-UHFFFAOYSA-N 0 2 299.355 3.028 50 0 CGAALN CCCOCC(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000097143513 370231168 /nfs/dbraw/zinc/23/11/68/370231168.db2.gz XRRHOTANVPWRSQ-UHFFFAOYSA-N 0 2 278.135 3.064 50 0 CGAALN Oc1cc(Cl)cc(I)c1Cl ZINC000263624615 393153943 /nfs/dbraw/zinc/15/39/43/393153943.db2.gz RZDQKOWZPPMAAW-UHFFFAOYSA-N 0 2 288.899 3.304 50 0 CGAALN CCOC(=O)CSC(=S)Nc1ccc(Cl)cc1 ZINC000005650569 170124159 /nfs/dbraw/zinc/12/41/59/170124159.db2.gz QDBQKKKIBHKLLB-UHFFFAOYSA-N 0 2 289.809 3.333 50 0 CGAALN Cc1nc(C)c(-c2coc3cc(O)ccc3c2=O)s1 ZINC000005956464 302566780 /nfs/dbraw/zinc/56/67/80/302566780.db2.gz GHKXCLPWBGXFST-UHFFFAOYSA-N 0 2 273.313 3.239 50 0 biogenic CGAALN CCCCCS(=O)(=O)Nc1cc(-c2ccccc2)on1 ZINC000095995771 185060075 /nfs/dbraw/zinc/06/00/75/185060075.db2.gz HRZSKFCDAADLEQ-UHFFFAOYSA-N 0 2 294.376 3.274 50 0 CGAALN O=C([O-])c1cc(Oc2cccc(Br)c2)cc[nH+]1 ZINC000034962185 368984320 /nfs/dbraw/zinc/98/43/20/368984320.db2.gz IRNCKXHFIQKUIQ-UHFFFAOYSA-N 0 2 294.104 3.335 50 0 CGAALN Cc1cc2cc(NS(=O)(=O)c3cccs3)ccc2[nH]1 ZINC000031721967 368917781 /nfs/dbraw/zinc/91/77/81/368917781.db2.gz VVKOTWIEBPOZFK-UHFFFAOYSA-N 0 2 292.385 3.339 50 0 CGAALN CC(C)Oc1ccccc1NS(=O)(=O)c1cccs1 ZINC000048654312 369363922 /nfs/dbraw/zinc/36/39/22/369363922.db2.gz QMEZWELLSVWWTQ-UHFFFAOYSA-N 0 2 297.401 3.336 50 0 CGAALN COc1ccc(C(O)=CC(=O)c2ccccc2)cc1 ZINC000100084060 370271470 /nfs/dbraw/zinc/27/14/70/370271470.db2.gz CWWFKNYDPAANEP-UHFFFAOYSA-N 0 2 254.285 3.151 50 0 CGAALN CCCC(=O)C=C(O)c1ccccc1Br ZINC000042413580 572366192 /nfs/dbraw/zinc/36/61/92/572366192.db2.gz HTUYJIXTLRCZJY-UHFFFAOYSA-N 0 2 269.138 3.391 50 0 CGAALN CC(=O)Nc1cc(Cl)c(O)c(Cl)c1Cl ZINC000000945265 278185411 /nfs/dbraw/zinc/18/54/11/278185411.db2.gz NJTPEYREXXDMBK-UHFFFAOYSA-N 0 2 254.500 3.311 50 0 CGAALN O=C(c1ccccc1)c1cc(Br)ccc1O ZINC000000404032 304563811 /nfs/dbraw/zinc/56/38/11/304563811.db2.gz IVIICRNXAGUXLR-UHFFFAOYSA-N 0 2 277.117 3.386 50 0 biogenic CGAALN Oc1c(F)cc(-c2nc(-c3cccs3)no2)cc1F ZINC000095943492 304844520 /nfs/dbraw/zinc/84/45/20/304844520.db2.gz JOQGQQVSUQKFQX-UHFFFAOYSA-N 0 2 280.255 3.449 50 0 CGAALN O=C(c1ccccc1)c1ccc(O)c(Br)c1 ZINC000034770489 617608664 /nfs/dbraw/zinc/60/86/64/617608664.db2.gz KJYWKZHXJFSDQR-UHFFFAOYSA-N 0 2 277.117 3.386 50 0 CGAALN O=[N+]([O-])c1cc(O)c(N=Cc2ccco2)cc1Cl ZINC000254306876 619219476 /nfs/dbraw/zinc/21/94/76/619219476.db2.gz CAABXUHKHKAYQV-UHFFFAOYSA-N 0 2 266.640 3.297 50 0 CGAALN COc1ccc(O)c(C(=O)C=C(O)c2cccc(C)c2)c1 ZINC000102736978 345918590 /nfs/dbraw/zinc/91/85/90/345918590.db2.gz KHYPJFCUJRISKI-UHFFFAOYSA-N 0 2 284.311 3.165 50 0 CGAALN COc1ccccc1NC(=O)Cc1ccc(F)cc1F ZINC000000215382 368316845 /nfs/dbraw/zinc/31/68/45/368316845.db2.gz KYDFJMLLSUSCNM-UHFFFAOYSA-N 0 2 277.270 3.155 50 0 CGAALN O=S(=O)(Nc1ccc2[nH]ccc2c1)c1cccs1 ZINC000000155945 368304829 /nfs/dbraw/zinc/30/48/29/368304829.db2.gz OEQJFUFUOIJGMI-UHFFFAOYSA-N 0 2 278.358 3.030 50 0 CGAALN COc1cccc(-n2c(C)[nH+]c3cc(C(=O)[O-])ccc32)c1 ZINC000000266855 368328099 /nfs/dbraw/zinc/32/80/99/368328099.db2.gz KOGPOZBIQYKOOX-UHFFFAOYSA-N 0 2 282.299 3.041 50 0 CGAALN CCCCCOc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000002191973 368450209 /nfs/dbraw/zinc/45/02/09/368450209.db2.gz ABQKBYVHOVAZNP-UONOGXRCSA-N 0 2 295.404 3.044 50 0 CGAALN COc1ccc(C(=O)c2c[nH]c3ccc(F)cc3c2=O)cc1 ZINC000067340936 369716137 /nfs/dbraw/zinc/71/61/37/369716137.db2.gz AAOVNUBQLLGMHA-UHFFFAOYSA-N 0 2 297.285 3.319 50 0 CGAALN Cc1ccc(O)c(C(=O)C=C(O)c2ccccc2)c1 ZINC000100015384 370270510 /nfs/dbraw/zinc/27/05/10/370270510.db2.gz OKAQJPKEOQHKKY-UHFFFAOYSA-N 0 2 254.285 3.156 50 0 CGAALN CC(=O)Cc1nsc(Nc2ccc(F)c(Cl)c2)n1 ZINC000000213083 368317643 /nfs/dbraw/zinc/31/76/43/368317643.db2.gz PVTOEOLJKUYXHZ-UHFFFAOYSA-N 0 2 285.731 3.206 50 0 CGAALN Cc1cc(C)c(CSc2nnc(C)c(=O)[nH]2)cc1C ZINC000004674218 368556016 /nfs/dbraw/zinc/55/60/16/368556016.db2.gz UDEJTQDPDRNUMA-UHFFFAOYSA-N 0 2 275.377 3.103 50 0 CGAALN COc1ccccc1Oc1coc2cc(O)ccc2c1=O ZINC000004282139 368540503 /nfs/dbraw/zinc/54/05/03/368540503.db2.gz CZACKYMYCASXIR-UHFFFAOYSA-N 0 2 284.267 3.300 50 0 biogenic CGAALN O=c1[nH]c2ccc(F)cc2c(O)c1-c1ccccc1 ZINC000005687428 368565073 /nfs/dbraw/zinc/56/50/73/368565073.db2.gz PAKRTZACNPEEEU-UHFFFAOYSA-N 0 2 255.248 3.040 50 0 CGAALN Cc1ccc(-c2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1 ZINC000006407398 368567827 /nfs/dbraw/zinc/56/78/27/368567827.db2.gz OHHDDQBXTSSIHG-UHFFFAOYSA-N 0 2 290.326 3.017 50 0 CGAALN O=C([O-])/C=C\c1[nH+]c(-c2ccccc2)n2ccccc12 ZINC000033285522 368960982 /nfs/dbraw/zinc/96/09/82/368960982.db2.gz UQGRBXNXIVUGMC-KTKRTIGZSA-N 0 2 264.284 3.099 50 0 CGAALN O=C1CC(c2ccccc2)=NN1c1nc2ccccc2[nH]1 ZINC000100125514 370273048 /nfs/dbraw/zinc/27/30/48/370273048.db2.gz GNAKOHZOCQHVOC-UHFFFAOYSA-N 0 2 276.299 3.121 50 0 CGAALN O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1 ZINC000100125514 370273053 /nfs/dbraw/zinc/27/30/53/370273053.db2.gz GNAKOHZOCQHVOC-UHFFFAOYSA-N 0 2 276.299 3.121 50 0 CGAALN O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2s1 ZINC000100489528 370280086 /nfs/dbraw/zinc/28/00/86/370280086.db2.gz USKNSFTWIPDZFI-UHFFFAOYSA-N 0 2 293.351 3.442 50 0 CGAALN c1sc(Nc2ncccn2)nc1-c1ccccc1 ZINC000000245467 169585468 /nfs/dbraw/zinc/58/54/68/169585468.db2.gz FMLLSOIFCVZTFJ-UHFFFAOYSA-N 0 2 254.318 3.344 50 0 aggregator CGAALN COc1ccc(O)c(C(=O)C=C(O)c2ccc(C)cc2)c1 ZINC000100566008 392267673 /nfs/dbraw/zinc/26/76/73/392267673.db2.gz ZYYCOOKBSWAMKG-UHFFFAOYSA-N 0 2 284.311 3.165 50 0 CGAALN CC(=O)Nc1c(Cl)cc(Cl)c(O)c1Cl ZINC000005856492 278184191 /nfs/dbraw/zinc/18/41/91/278184191.db2.gz DBUHHNIMGSEHSU-UHFFFAOYSA-N 0 2 254.500 3.311 50 0 CGAALN Cc1cc(C)cc(NS(=O)(=O)c2ccccc2F)c1 ZINC000002628931 169816495 /nfs/dbraw/zinc/81/64/95/169816495.db2.gz YNCZRLRILBXWDQ-UHFFFAOYSA-N 0 2 279.336 3.243 50 0 CGAALN Cc1cccc(NS(=O)(=O)c2cccs2)c1C ZINC000000073770 368282579 /nfs/dbraw/zinc/28/25/79/368282579.db2.gz SLXPGVJHPLHGLV-UHFFFAOYSA-N 0 2 267.375 3.166 50 0 CGAALN CSc1cccc(NS(=O)(=O)c2ccccc2F)c1 ZINC000003348359 368504316 /nfs/dbraw/zinc/50/43/16/368504316.db2.gz QSBLSCPEHYOJNC-UHFFFAOYSA-N 0 2 297.376 3.348 50 0 CGAALN COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000018136415 368738541 /nfs/dbraw/zinc/73/85/41/368738541.db2.gz IRZVHDLBAYNPCT-UHFFFAOYSA-N 0 2 268.268 3.174 50 0 biogenic,in-vitro CGAALN Cc1cc2nc(C)c(C/C=C/c3ccccc3)c(=O)n2[nH]1 ZINC000100312447 370275956 /nfs/dbraw/zinc/27/59/56/370275956.db2.gz JUJADTOJYLJPBE-RMKNXTFCSA-N 0 2 279.343 3.308 50 0 CGAALN C[C@@H]1CC[N@@H+](CCCn2cc[nH+]c2)[C@@H](c2ccco2)C1 ZINC000245882288 376924890 /nfs/dbraw/zinc/92/48/90/376924890.db2.gz NUNDUXKGDUPTGV-HUUCEWRRSA-N 0 2 273.380 3.339 50 0 CGAALN CCc1cc2c(cc1O)occ(-c1ncc(C)s1)c2=O ZINC000005470539 170102396 /nfs/dbraw/zinc/10/23/96/170102396.db2.gz AMFUBFGEVRMWDP-UHFFFAOYSA-N 0 2 287.340 3.493 50 0 CGAALN Cc1csc(SCc2nc(=O)c3sccc3[nH]2)n1 ZINC000006619286 170219213 /nfs/dbraw/zinc/21/92/13/170219213.db2.gz IMXKFMOGGSALHN-UHFFFAOYSA-N 0 2 295.414 3.042 50 0 CGAALN CCCCCn1c(=O)c2sccc2[nH]c1=S ZINC000035697890 172365252 /nfs/dbraw/zinc/36/52/52/172365252.db2.gz GOVLJVDVIIYQKO-UHFFFAOYSA-N 0 2 254.380 3.311 50 0 CGAALN Cc1nc(-c2coc3cc(C)cc(=O)c-3c2O)cs1 ZINC000005730266 293146745 /nfs/dbraw/zinc/14/67/45/293146745.db2.gz PHUIEDUCLXOPKN-UHFFFAOYSA-N 0 2 273.313 3.239 50 0 biogenic CGAALN O=C(C=C(O)c1ccccc1)C=C(O)c1ccccc1 ZINC000100478311 230392069 /nfs/dbraw/zinc/39/20/69/230392069.db2.gz MUNGMRPYTCHBFX-UHFFFAOYSA-N 0 2 266.296 3.102 50 0 CGAALN Cc1c(C)n(C)c2ccc(C(=O)NC3CCCC3)cc12 ZINC000000214911 368317563 /nfs/dbraw/zinc/31/75/63/368317563.db2.gz GHAZJFCMNWGEQG-UHFFFAOYSA-N 0 2 270.376 3.468 50 0 CGAALN O=C1O[C@@H](c2ccccc2)CC1=C(O)c1ccccc1 ZINC000000393502 368356861 /nfs/dbraw/zinc/35/68/61/368356861.db2.gz GEILAGHXJZORHE-LSDHHAIUSA-N 0 2 266.296 3.174 50 0 CGAALN c1coc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000002382998 368453669 /nfs/dbraw/zinc/45/36/69/368453669.db2.gz LUDPAPHRXZBKJI-UHFFFAOYSA-N 0 2 270.376 3.034 50 0 CGAALN Cc1ccccc1Nc1nnc(Cc2ccccc2)c(=O)[nH]1 ZINC000016777342 368721608 /nfs/dbraw/zinc/72/16/08/368721608.db2.gz OUYIFTHURJYPOD-UHFFFAOYSA-N 0 2 292.342 3.220 50 0 CGAALN Cc1cc(=O)n2[nH]cc(-c3ccccc3Cl)c2n1 ZINC000100756861 370282457 /nfs/dbraw/zinc/28/24/57/370282457.db2.gz YVQKKWCNWZBJSV-UHFFFAOYSA-N 0 2 259.696 3.064 50 0 CGAALN Cc1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2[nH]1 ZINC000100941568 370285484 /nfs/dbraw/zinc/28/54/84/370285484.db2.gz XRNYZKQFXVLTPX-UHFFFAOYSA-N 0 2 259.696 3.064 50 0 CGAALN CC(C)(C)c1ccc(OCc2n[nH]c(=S)o2)cc1 ZINC000005516870 170107221 /nfs/dbraw/zinc/10/72/21/170107221.db2.gz SCIKBGWQQVYQRC-UHFFFAOYSA-N 0 2 264.350 3.235 50 0 CGAALN CCc1ccccc1NS(=O)(=O)c1cc(F)ccc1F ZINC000006706649 170230876 /nfs/dbraw/zinc/23/08/76/170230876.db2.gz ZHIDJYORBFNNGF-UHFFFAOYSA-N 0 2 297.326 3.328 50 0 CGAALN CC(C)c1ccc(OCc2n[nH]c(=S)o2)cc1 ZINC000005902105 280610524 /nfs/dbraw/zinc/61/05/24/280610524.db2.gz ZOYJVMREUCNSRE-UHFFFAOYSA-N 0 2 250.323 3.061 50 0 CGAALN COc1ccc(-c2c(O)c3ccc(OC)cc3oc2=O)cc1 ZINC000006411530 295046079 /nfs/dbraw/zinc/04/60/79/295046079.db2.gz CVONGHIZZPMUOI-UHFFFAOYSA-N 0 2 298.294 3.183 50 0 CGAALN O=C(NC(=O)c1ccccc1)Oc1ccc(Cl)cc1 ZINC000000092416 368287079 /nfs/dbraw/zinc/28/70/79/368287079.db2.gz UHWRBFFGOVYSNO-UHFFFAOYSA-N 0 2 275.691 3.269 50 0 CGAALN Cc1cccc(C)c1NS(=O)(=O)c1cccs1 ZINC000000241731 368322996 /nfs/dbraw/zinc/32/29/96/368322996.db2.gz NVHAULCCIGSTGV-UHFFFAOYSA-N 0 2 267.375 3.166 50 0 CGAALN Cc1cc(C)c(S(=O)(=O)Nc2cccc(C)n2)c(C)c1 ZINC000000870609 368398124 /nfs/dbraw/zinc/39/81/24/368398124.db2.gz TWDBMAVJFNMPTA-UHFFFAOYSA-N 0 2 290.388 3.116 50 0 CGAALN O=c1c(-c2ccccc2)nc(-c2cccc(Cl)c2)cn1O ZINC000001400344 368411751 /nfs/dbraw/zinc/41/17/51/368411751.db2.gz VFNKWJRLUDEXNS-UHFFFAOYSA-N 0 2 298.729 3.468 50 0 CGAALN CCCSc1nc(O)c(CC)c(=O)n1-c1ccccc1 ZINC000016514123 368713713 /nfs/dbraw/zinc/71/37/13/368713713.db2.gz LPEXHUFGPPQRCF-UHFFFAOYSA-N 0 2 290.388 3.003 50 0 CGAALN Cc1cc2c([nH]c(=S)n(CC(C)C)c2=O)s1 ZINC000016989447 368723911 /nfs/dbraw/zinc/72/39/11/368723911.db2.gz UVJJPINASHCGHG-UHFFFAOYSA-N 0 2 254.380 3.085 50 0 CGAALN O=C(NOCc1ccccc1)C1(c2ccccc2)CCC1 ZINC000025286628 368842745 /nfs/dbraw/zinc/84/27/45/368842745.db2.gz UGZIFDISWFAMRC-UHFFFAOYSA-N 0 2 281.355 3.356 50 0 CGAALN Cc1cc(C)c(S(=O)(=O)Nc2ncccc2C)cc1C ZINC000006697776 170227559 /nfs/dbraw/zinc/22/75/59/170227559.db2.gz XJYHBKMXUAJCBU-UHFFFAOYSA-N 0 2 290.388 3.116 50 0 CGAALN Cc1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1C ZINC000006706553 170231139 /nfs/dbraw/zinc/23/11/39/170231139.db2.gz YCPPGERVRLWRMA-UHFFFAOYSA-N 0 2 297.326 3.382 50 0 CGAALN 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CCn1c(=O)c2c3c(sc2[nH]c1=S)C[C@H](C)CC3 ZINC000003290331 288674107 /nfs/dbraw/zinc/67/41/07/288674107.db2.gz YTCZAJJHRLAXEA-SSDOTTSWSA-N 0 2 280.418 3.265 50 0 CGAALN Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)no1 ZINC000000091187 301363748 /nfs/dbraw/zinc/36/37/48/301363748.db2.gz PUDQCMLXERYWGX-UHFFFAOYSA-N 0 2 294.376 3.081 50 0 CGAALN Cc1nsc(C)c1NS(=O)(=O)c1cc(C)ccc1C ZINC000585086329 799676281 /nfs/dbraw/zinc/67/62/81/799676281.db2.gz AZHHETHMRGZBBY-UHFFFAOYSA-N 0 2 296.417 3.178 50 0 CGAALN Cc1cc(S(=O)(=O)Nc2ccccn2)c(C)c(C)c1C ZINC000011613767 368593150 /nfs/dbraw/zinc/59/31/50/368593150.db2.gz CKNZTPJDAJFLBJ-UHFFFAOYSA-N 0 2 290.388 3.116 50 0 CGAALN O=S(=O)(Nc1ccc2sncc2c1)c1cccs1 ZINC000097165701 370232924 /nfs/dbraw/zinc/23/29/24/370232924.db2.gz SCROYMALYIPFPW-UHFFFAOYSA-N 0 2 296.398 3.159 50 0 CGAALN O=C1C(=C(O)c2ccccc2)CCC1=C(O)c1ccccc1 ZINC000100475177 370279980 /nfs/dbraw/zinc/27/99/80/370279980.db2.gz GKAMWXSVEFELHK-HZPDHXFCSA-N 0 2 292.334 3.348 50 0 CGAALN COc1ccccc1-c1c(C)oc2cc(O)ccc2c1=O ZINC000005955738 295344445 /nfs/dbraw/zinc/34/44/45/295344445.db2.gz WRALXEQNHOSAJX-UHFFFAOYSA-N 0 2 282.295 3.483 50 0 biogenic CGAALN Cc1cc(C(=O)[O-])c(C)n1-c1ccc(N2CCCCC2)[nH+]c1 ZINC000032919049 301150902 /nfs/dbraw/zinc/15/09/02/301150902.db2.gz AZAGQYKWXLVTJZ-UHFFFAOYSA-N 0 2 299.374 3.178 50 0 CGAALN CN(C(=O)c1coc(=O)c2ccccc12)c1ccc(F)cc1 ZINC000000211727 368317623 /nfs/dbraw/zinc/31/76/23/368317623.db2.gz LIZXPBZRXDSCMB-UHFFFAOYSA-N 0 2 297.285 3.209 50 0 CGAALN CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1 ZINC000000216435 368317676 /nfs/dbraw/zinc/31/76/76/368317676.db2.gz UJHBVMHOBZBWMX-UHFFFAOYSA-N 0 2 262.353 3.190 50 0 in-vitro CGAALN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1-c1ccc(F)cc1F ZINC000000266843 368328295 /nfs/dbraw/zinc/32/82/95/368328295.db2.gz IZUUWRZMRVYXQI-UHFFFAOYSA-N 0 2 288.253 3.310 50 0 CGAALN O=C(Nc1cc(Cl)c(O)c(Cl)c1)Nc1cccnn1 ZINC000097103432 370224946 /nfs/dbraw/zinc/22/49/46/370224946.db2.gz ZTMVINUWAKHICH-UHFFFAOYSA-N 0 2 299.117 3.133 50 0 CGAALN COc1cccc([C@@H]2CCCC[N@H+]2Cc2cnc[nH]2)c1 ZINC000097655544 370249987 /nfs/dbraw/zinc/24/99/87/370249987.db2.gz KCCNYYXHOUYPEX-INIZCTEOSA-N 0 2 271.364 3.146 50 0 CGAALN Cc1cccc(C(O)=CC(=O)c2ccccc2O)c1 ZINC000100143297 370272520 /nfs/dbraw/zinc/27/25/20/370272520.db2.gz SHMQLAKWILXZCI-UHFFFAOYSA-N 0 2 254.285 3.156 50 0 CGAALN O=C([C@@H](F)C(F)(F)F)N(Cc1ccccc1)C1CC1 ZINC000225471426 376313496 /nfs/dbraw/zinc/31/34/96/376313496.db2.gz XLSZAUUSNDRDPC-LLVKDONJSA-N 0 2 275.245 3.078 50 0 CGAALN O=C(C(F)C(F)(F)F)N(Cc1ccccc1)C1CC1 ZINC000225471426 376313503 /nfs/dbraw/zinc/31/35/03/376313503.db2.gz XLSZAUUSNDRDPC-LLVKDONJSA-N 0 2 275.245 3.078 50 0 CGAALN Cc1ccccc1NS(=O)(=O)c1cc(F)ccc1F ZINC000008104538 170319041 /nfs/dbraw/zinc/31/90/41/170319041.db2.gz WIDAUDXJJFHQHU-UHFFFAOYSA-N 0 2 283.299 3.074 50 0 CGAALN O=C([O-])c1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1 ZINC000009379614 170375555 /nfs/dbraw/zinc/37/55/55/170375555.db2.gz WFPMXCSPFIUKTF-UHFFFAOYSA-N 0 2 266.300 3.046 50 0 CGAALN CCc1cc2c([nH]c(=S)n(C(C)C)c2=O)s1 ZINC000016989444 288526184 /nfs/dbraw/zinc/52/61/84/288526184.db2.gz DPZAZYMIWNCEAU-UHFFFAOYSA-N 0 2 254.380 3.264 50 0 CGAALN O=[N+]([O-])c1cc(O)c(N=Cc2ccc[nH]2)cc1Cl ZINC000254683073 619221792 /nfs/dbraw/zinc/22/17/92/619221792.db2.gz OWDNWYRDVSJSSO-UHFFFAOYSA-N 0 2 265.656 3.033 50 0 CGAALN COc1ccc(C(=O)C=C(O)c2ccc(OC)cc2)cc1 ZINC000000036429 368274718 /nfs/dbraw/zinc/27/47/18/368274718.db2.gz GNMDORSUZRRMFS-UHFFFAOYSA-N 0 2 284.311 3.160 50 0 CGAALN O=c1[nH]c2ccc(Cl)cc2c(O)c1Cc1ccccc1 ZINC000013571139 368657046 /nfs/dbraw/zinc/65/70/46/368657046.db2.gz UPOCVBGJUWKZNY-UHFFFAOYSA-N 0 2 285.730 3.478 50 0 CGAALN CCCc1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000013858088 368669376 /nfs/dbraw/zinc/66/93/76/368669376.db2.gz TWKFGHXHYWZWGY-UHFFFAOYSA-N 0 2 273.361 3.449 50 0 CGAALN CCc1cc(=O)n2[nH]cc(-c3ccc(Cl)cc3)c2n1 ZINC000102714391 370309401 /nfs/dbraw/zinc/30/94/01/370309401.db2.gz AIUFYPWMRXVZKB-UHFFFAOYSA-N 0 2 273.723 3.318 50 0 CGAALN Nc1[nH+]c2ccc(Oc3ccccc3)cc2cc1C(=O)[O-] ZINC000170622751 372643424 /nfs/dbraw/zinc/64/34/24/372643424.db2.gz WNALYDGWNRLQTI-UHFFFAOYSA-N 0 2 280.283 3.308 50 0 CGAALN CCc1c(C)sc2[nH]c(=S)n(CC)c(=O)c12 ZINC000006006212 170168068 /nfs/dbraw/zinc/16/80/68/170168068.db2.gz BDQLVNMCKJGWQT-UHFFFAOYSA-N 0 2 254.380 3.011 50 0 CGAALN CCCCS(=O)(=O)Nc1cc(CC2CCCCC2)[nH]n1 ZINC000095944175 185037122 /nfs/dbraw/zinc/03/71/22/185037122.db2.gz XKAFWHVYRRJDSZ-UHFFFAOYSA-N 0 2 299.440 3.074 50 0 CGAALN O=C(c1c(O)cc(F)cc1F)N1CCC[C@H]1c1ccco1 ZINC000116453634 345978363 /nfs/dbraw/zinc/97/83/63/345978363.db2.gz YIFPDVNLSAQKQG-NSHDSACASA-N 0 2 293.269 3.241 50 0 CGAALN O=C(CSc1ccc2ccccc2n1)NCc1ccco1 ZINC000000210974 368317340 /nfs/dbraw/zinc/31/73/40/368317340.db2.gz MJDIRPYBYNNACN-UHFFFAOYSA-N 0 2 298.367 3.236 50 0 CGAALN O=S(=O)(Nc1nc2ccccc2s1)c1cccs1 ZINC000000248696 368324800 /nfs/dbraw/zinc/32/48/00/368324800.db2.gz SMXHVQAMCHVKBE-UHFFFAOYSA-N 0 2 296.398 3.159 50 0 CGAALN O=C(O)c1cn(C2CCCCC2)c2ccccc2c1=O ZINC000000086318 368285109 /nfs/dbraw/zinc/28/51/09/368285109.db2.gz DTLUKEHVTWNAGE-UHFFFAOYSA-N 0 2 271.316 3.205 50 0 CGAALN C[C@@H]1CCCC[C@@H]1n1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000000257674 368327095 /nfs/dbraw/zinc/32/70/95/368327095.db2.gz CQDSMHFDHHLAIS-MFKMUULPSA-N 0 2 258.321 3.486 50 0 CGAALN CCCCCCn1cc(C(=O)O)c(=O)c2ccccc21 ZINC000002270792 368452025 /nfs/dbraw/zinc/45/20/25/368452025.db2.gz NZRGLIHYPOTAON-UHFFFAOYSA-N 0 2 273.332 3.280 50 0 aggregator CGAALN CCCc1cc(=O)n2[nH]cc(-c3ccc(Cl)cc3)c2n1 ZINC000005408320 170095290 /nfs/dbraw/zinc/09/52/90/170095290.db2.gz ZFIAWOSBJOFQQD-UHFFFAOYSA-N 0 2 287.750 3.296 50 0 CGAALN O=c1cc(O)cc2occ(-c3ccc(F)cc3)c(O)c1-2 ZINC000005997152 170165840 /nfs/dbraw/zinc/16/58/40/170165840.db2.gz HLJQVJJPGXGGCH-UHFFFAOYSA-N 0 2 272.231 3.010 50 0 biogenic CGAALN O=c1c(-c2ccc(F)cc2)coc2cc(O)cc(O)c12 ZINC000005997152 170165841 /nfs/dbraw/zinc/16/58/41/170165841.db2.gz HLJQVJJPGXGGCH-UHFFFAOYSA-N 0 2 272.231 3.010 50 0 biogenic CGAALN COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 ZINC000018847036 295047704 /nfs/dbraw/zinc/04/77/04/295047704.db2.gz HKQYGTCOTHHOMP-UHFFFAOYSA-N 0 2 268.268 3.174 50 0 endogenous,in-man CGAALN CC(C)C(=O)C=C(O)c1ccccc1Br ZINC000070953014 567890982 /nfs/dbraw/zinc/89/09/82/567890982.db2.gz HEIXMMCCOONNHA-UHFFFAOYSA-N 0 2 269.138 3.247 50 0 CGAALN CCc1ccnc(NS(=O)(=O)c2ccccc2Cl)c1 ZINC000000152195 344854011 /nfs/dbraw/zinc/85/40/11/344854011.db2.gz BWXCTBOZFOLJSS-UHFFFAOYSA-N 0 2 296.779 3.098 50 0 CGAALN O=C1COc2ccccc2N1Cc1ccccc1Cl ZINC000000216649 368317425 /nfs/dbraw/zinc/31/74/25/368317425.db2.gz GJJWVMAGBZCNJR-UHFFFAOYSA-N 0 2 273.719 3.266 50 0 CGAALN Oc1c(Br)cc(F)cc1Br ZINC000000409178 368359536 /nfs/dbraw/zinc/35/95/36/368359536.db2.gz RRAZCUUOWIDAJS-UHFFFAOYSA-N 0 2 269.895 3.056 50 0 CGAALN CC(C)C(=O)C=C(O)c1ccc(Br)cc1 ZINC000049860346 369419418 /nfs/dbraw/zinc/41/94/18/369419418.db2.gz BWYWSTJKCODZRQ-UHFFFAOYSA-N 0 2 269.138 3.247 50 0 CGAALN COc1ccc(C(=O)C(C)=C(O)c2ccc(OC)cc2)cc1 ZINC000100802041 370283597 /nfs/dbraw/zinc/28/35/97/370283597.db2.gz CMPYOIFBFSFCMQ-UHFFFAOYSA-N 0 2 298.338 3.406 50 0 CGAALN O=c1c(-c2nc(-c3ccccc3)no2)c[nH]c2ccccc21 ZINC000035507541 541860020 /nfs/dbraw/zinc/86/00/20/541860020.db2.gz LPHYDZDVWUIBKJ-UHFFFAOYSA-N 0 2 289.294 3.245 50 0 CGAALN O=C([O-])C[N@@H+]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000172074236 372894990 /nfs/dbraw/zinc/89/49/90/372894990.db2.gz ABAWUYUMDSNWAM-NSHDSACASA-N 0 2 274.147 3.215 50 0 CGAALN O=C([O-])C[N@H+]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000172074236 372895000 /nfs/dbraw/zinc/89/50/00/372895000.db2.gz ABAWUYUMDSNWAM-NSHDSACASA-N 0 2 274.147 3.215 50 0 CGAALN Cc1cc2nc(CSc3ccccc3)cc(=O)n2[nH]1 ZINC000100921643 392269447 /nfs/dbraw/zinc/26/94/47/392269447.db2.gz WSJBQXXWUPYAOH-UHFFFAOYSA-N 0 2 271.345 3.036 50 0 CGAALN CCOC(=O)C=C(O)c1ccc(OCc2ccccc2)cc1 ZINC000006349671 170194637 /nfs/dbraw/zinc/19/46/37/170194637.db2.gz CAGWWUITCSUUDU-UHFFFAOYSA-N 0 2 298.338 3.402 50 0 CGAALN CCCn1c2ccccc2[nH+]c1CCCCC(=O)[O-] ZINC000035323407 172125490 /nfs/dbraw/zinc/12/54/90/172125490.db2.gz XKFASAOLFALDDR-UHFFFAOYSA-N 0 2 260.337 3.244 50 0 CGAALN COC(=O)c1c(N)n(C2CCCC2)nc1-c1ccccc1 ZINC000044124333 175143919 /nfs/dbraw/zinc/14/39/19/175143919.db2.gz QXPNPQBJLTUQBO-UHFFFAOYSA-N 0 2 285.347 3.034 50 0 CGAALN CC1=NN(c2nc(-c3ccc(F)cc3)cs2)C(=O)[C@H]1C ZINC000000274931 640921893 /nfs/dbraw/zinc/92/18/93/640921893.db2.gz AGENANJGILSBHU-QMMMGPOBSA-N 0 2 289.335 3.308 50 0 CGAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1C ZINC000000274931 640921898 /nfs/dbraw/zinc/92/18/98/640921898.db2.gz AGENANJGILSBHU-QMMMGPOBSA-N 0 2 289.335 3.308 50 0 CGAALN O=C1/C(=C\c2cccnc2)CC/C1=C/c1cccnc1 ZINC000000214266 368317008 /nfs/dbraw/zinc/31/70/08/368317008.db2.gz VWOZSYQLWMRUOP-VULZFCBJSA-N 0 2 262.312 3.307 50 0 CGAALN CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1C ZINC000000296844 368335473 /nfs/dbraw/zinc/33/54/73/368335473.db2.gz MBEDWSGNTDMFBK-SECBINFHSA-N 0 2 271.345 3.169 50 0 CGAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1C ZINC000000296844 368335477 /nfs/dbraw/zinc/33/54/77/368335477.db2.gz MBEDWSGNTDMFBK-SECBINFHSA-N 0 2 271.345 3.169 50 0 CGAALN Cc1csc(-c2coc3cc(O)cc(C)c3c2=O)n1 ZINC000003960343 368524563 /nfs/dbraw/zinc/52/45/63/368524563.db2.gz NQLIVLASGOOYQX-UHFFFAOYSA-N 0 2 273.313 3.239 50 0 CGAALN COC[C@H]1CCC[N@@H+](Cc2c[nH+]c(CC3CCCC3)[nH]2)C1 ZINC000097660341 370249917 /nfs/dbraw/zinc/24/99/17/370249917.db2.gz IFIRYSVJQAOZQX-HNNXBMFYSA-N 0 2 291.439 3.001 50 0 CGAALN Cc1ccc(C(O)=CC(=O)c2ccccc2O)cc1 ZINC000100428964 370279207 /nfs/dbraw/zinc/27/92/07/370279207.db2.gz CLJWGWQMLQNZOL-UHFFFAOYSA-N 0 2 254.285 3.156 50 0 CGAALN CC/N=c1/scc(-c2ccc(F)cc2)n1CC ZINC000100930972 370285353 /nfs/dbraw/zinc/28/53/53/370285353.db2.gz KMFGJMZHTFQAAW-FYWRMAATSA-N 0 2 250.342 3.296 50 0 CGAALN Cc1ccc(N[C@@H]2CC(=O)N(c3ccccc3C)C2=O)cc1 ZINC000100936486 370285382 /nfs/dbraw/zinc/28/53/82/370285382.db2.gz AZSSZYWZIXSYPM-OAHLLOKOSA-N 0 2 294.354 3.047 50 0 CGAALN Cc1ccc(C2=NN(c3nc4ccccc4[nH]3)C(=O)C2)cc1 ZINC000100420966 392265177 /nfs/dbraw/zinc/26/51/77/392265177.db2.gz HCPASXKHYZUABX-UHFFFAOYSA-N 0 2 290.326 3.430 50 0 CGAALN Cc1ccc(-c2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1 ZINC000100420966 392265183 /nfs/dbraw/zinc/26/51/83/392265183.db2.gz HCPASXKHYZUABX-UHFFFAOYSA-N 0 2 290.326 3.430 50 0 CGAALN Oc1cc(F)cc(Br)c1Br ZINC000263625015 393153849 /nfs/dbraw/zinc/15/38/49/393153849.db2.gz WBGGSIJTJWBCHZ-UHFFFAOYSA-N 0 2 269.895 3.056 50 0 CGAALN CCCCn1c(=O)c2c3c(sc2[nH]c1=S)CCC3 ZINC000006016342 170168381 /nfs/dbraw/zinc/16/83/81/170168381.db2.gz JOZLBFNGKSCWLZ-UHFFFAOYSA-N 0 2 280.418 3.409 50 0 CGAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1c(Cl)cccc1Cl ZINC000006452975 170202662 /nfs/dbraw/zinc/20/26/62/170202662.db2.gz FMEAZMUQYOGGQT-LLVKDONJSA-N 0 2 274.147 3.042 50 0 CGAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1c(Cl)cccc1Cl ZINC000006452975 170202663 /nfs/dbraw/zinc/20/26/63/170202663.db2.gz FMEAZMUQYOGGQT-LLVKDONJSA-N 0 2 274.147 3.042 50 0 CGAALN Cc1cc(=O)c2c(C)[nH]c(C(Cl)(Cl)Cl)nc-2n1 ZINC000000983709 344855801 /nfs/dbraw/zinc/85/58/01/344855801.db2.gz FSYPCNMOBFYKTN-UHFFFAOYSA-N 0 2 292.553 3.174 50 0 CGAALN CCN(CC)c1ccc(NC(=O)c2cnn(CC)c2)cc1 ZINC000000215095 368316979 /nfs/dbraw/zinc/31/69/79/368316979.db2.gz LDTMSVZVALRAKM-UHFFFAOYSA-N 0 2 286.379 3.002 50 0 CGAALN O=c1cnnc(SCc2ccc(Cl)c(Cl)c2)[nH]1 ZINC000001281245 368406607 /nfs/dbraw/zinc/40/66/07/368406607.db2.gz CFRWHJMZZQCDAT-UHFFFAOYSA-N 0 2 288.159 3.176 50 0 CGAALN CCC(=O)C=C(O)c1ccc(Br)cc1 ZINC000004494403 368548707 /nfs/dbraw/zinc/54/87/07/368548707.db2.gz LSAXOMJDSBTVFY-UHFFFAOYSA-N 0 2 255.111 3.001 50 0 CGAALN