smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C[C@H](C(=O)[O-])C[C@H]1c1ccc(Br)cc1 ZINC000257784931 348307231 /nfs/dbraw/zinc/30/72/31/348307231.db2.gz LJDMREXUBCRUQH-KOLCDFICSA-N -1 1 284.153 2.527 40 0 CFABMM O=C([O-])C(Cc1ccccc1-c1ccccc1)C(=O)O ZINC000001615121 304026966 /nfs/dbraw/zinc/02/69/66/304026966.db2.gz NRIDIKKHBOBNRS-UHFFFAOYSA-N -1 1 270.284 2.682 40 0 in-vitro CFABMM CCOC(=O)NC(=S)[N-]c1ccc(OC(F)F)cc1 ZINC000000351733 371592479 /nfs/dbraw/zinc/59/24/79/371592479.db2.gz RLIOWRYPEKOKPI-UHFFFAOYSA-N -1 1 290.291 2.731 40 0 CFABMM COc1cc(Cl)c(Br)c(C=O)c1[O-] ZINC000000570162 371641687 /nfs/dbraw/zinc/64/16/87/371641687.db2.gz ZROCDDZREKGSHR-UHFFFAOYSA-N -1 1 265.490 2.629 40 0 CFABMM O=C([O-])[C@@H]1CCCN(Cc2ccc(Cl)s2)C1 ZINC000035083958 372537355 /nfs/dbraw/zinc/53/73/55/372537355.db2.gz XSEUFAQCZMZEAB-MRVPVSSYSA-N -1 1 259.758 2.698 40 0 CFABMM O=C(O)c1c(=O)c2ccccc2[n-]c1C(F)(F)F ZINC000075894948 304217812 /nfs/dbraw/zinc/21/78/12/304217812.db2.gz OSLXMVZJRDZVFZ-UHFFFAOYSA-N -1 1 257.167 2.657 40 0 CFABMM O=C([O-])COc1ccccc1CNCc1cccs1 ZINC000062716830 393627338 /nfs/dbraw/zinc/62/73/38/393627338.db2.gz YPNAXXHISSDOMY-UHFFFAOYSA-N -1 1 277.345 2.501 40 0 CFABMM CC[C@@H](Sc1nc(-c2ccc(C)cc2)n[nH]1)C(=O)[O-] ZINC000224976138 393768293 /nfs/dbraw/zinc/76/82/93/393768293.db2.gz GSDINHXPVJKCGP-SNVBAGLBSA-N -1 1 277.349 2.735 40 0 CFABMM COc1ccc(-n2cnc(=S)[n-]c2=S)cc1 ZINC000005423278 286266197 /nfs/dbraw/zinc/26/61/97/286266197.db2.gz VVOUMVGTFPFYSJ-UHFFFAOYSA-N -1 1 251.336 2.668 40 0 CFABMM COc1ccc(C(=O)c2cc(OC)ccc2[O-])cc1 ZINC000005720467 170132946 /nfs/dbraw/zinc/13/29/46/170132946.db2.gz UWLCYNYSVSFDPX-UHFFFAOYSA-N -1 1 258.273 2.640 40 0 CFABMM O=C([O-])c1cccc2nc(-c3ccc(O)cc3)[nH]c21 ZINC000006740850 170237048 /nfs/dbraw/zinc/23/70/48/170237048.db2.gz STYRAFKTHBOIOD-UHFFFAOYSA-N -1 1 254.245 2.634 40 0 CFABMM S=c1[n-]nc(-c2ccncc2)n1NCc1ccccc1 ZINC000007601769 170292835 /nfs/dbraw/zinc/29/28/35/170292835.db2.gz NIGKXHHNYJTDAB-UHFFFAOYSA-N -1 1 283.360 2.746 40 0 CFABMM CCc1n[n-]c(=S)n1NCc1sccc1C ZINC000008338973 170332141 /nfs/dbraw/zinc/33/21/41/170332141.db2.gz SOYDSQDQMCIRBO-UHFFFAOYSA-N -1 1 254.384 2.617 40 0 CFABMM CCN1CCC[C@H]1c1csc([N-]c2ncccn2)n1 ZINC000072384596 176388542 /nfs/dbraw/zinc/38/85/42/176388542.db2.gz QFPVLRVUMDTSLV-NSHDSACASA-N -1 1 275.381 2.834 40 0 CFABMM COC(=O)c1cc2c(o1)sc1ccccc1/c2=N\[O-] ZINC000016958937 277425027 /nfs/dbraw/zinc/42/50/27/277425027.db2.gz SZEUKOICNNQFMF-SDNWHVSQSA-N -1 1 275.285 2.724 40 0 CFABMM CC(C)c1ccc([C@H]2NC[C@H](C(=O)[O-])S2)cc1 ZINC000408980382 278051554 /nfs/dbraw/zinc/05/15/54/278051554.db2.gz WCABERCGHVHIRK-NEPJUHHUSA-N -1 1 251.351 2.598 40 0 CFABMM Cc1cccc(-n2ncc3c2nc[n-]c3=S)c1C ZINC000019723900 281188868 /nfs/dbraw/zinc/18/88/68/281188868.db2.gz PQPRFTYTZZPFRR-UHFFFAOYSA-N -1 1 256.334 2.721 40 0 CFABMM Cc1c([O-])c2c(O)cc(-c3ccccc3)oc-2c(C=O)c1=O ZINC000095610002 185016239 /nfs/dbraw/zinc/01/62/39/185016239.db2.gz TXZFBUWNWNHMCS-UHFFFAOYSA-N -1 1 296.278 2.992 40 0 biogenic,in-vitro CFABMM CCn1c([C@H](C)NC(=O)c2ccc(F)cc2)n[n-]c1=S ZINC000085400188 179051660 /nfs/dbraw/zinc/05/16/60/179051660.db2.gz XSYMKNACXNOJMU-QMMMGPOBSA-N -1 1 294.355 2.591 40 0 CFABMM CSc1nc(-c2sc(C)nc2C)cc(=O)[n-]1 ZINC000409429058 348601628 /nfs/dbraw/zinc/60/16/28/348601628.db2.gz HPNQYUOBQKGFDW-UHFFFAOYSA-N -1 1 253.352 2.644 40 0 CFABMM CCn1c(=O)[n-]c(=S)cc1-c1cccc(Cl)c1 ZINC000409438368 348602531 /nfs/dbraw/zinc/60/25/31/348602531.db2.gz MGOVJGCGVRDPLR-UHFFFAOYSA-N -1 1 266.753 2.872 40 0 CFABMM CC(C)(C)[C@@H](O)CC([O-])(C(F)(F)F)C(F)(F)F ZINC000001639154 371689618 /nfs/dbraw/zinc/68/96/18/371689618.db2.gz MYLMNOAFAYNVFZ-YFKPBYRVSA-N -1 1 268.197 2.639 40 0 CFABMM O=S(=O)([N-]C1CCCCC1)c1nc2ccccc2s1 ZINC000001696149 371698594 /nfs/dbraw/zinc/69/85/94/371698594.db2.gz STSDHUBQQWBRBH-UHFFFAOYSA-N -1 1 296.417 2.907 40 0 CFABMM COc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1F ZINC000032585466 372447923 /nfs/dbraw/zinc/44/79/23/372447923.db2.gz NMSCQTYCUAWEDT-UHFFFAOYSA-N -1 1 295.335 2.944 40 0 CFABMM Cc1cc(Cl)ccc1S(=O)(=O)[N-]c1ccncc1 ZINC000041096395 372813071 /nfs/dbraw/zinc/81/30/71/372813071.db2.gz SDFBSFZBCHVDRO-UHFFFAOYSA-N -1 1 282.752 2.844 40 0 CFABMM COC(=O)C(C(C)=O)=C([O-])c1ccc(-c2ccccc2)cc1 ZINC000100292057 375618003 /nfs/dbraw/zinc/61/80/03/375618003.db2.gz QNIQQAVKNVLMNT-INIZCTEOSA-N -1 1 296.322 2.915 40 0 CFABMM CC(C)c1cc(CNCc2ccccc2C(=O)[O-])n(C)n1 ZINC000256050943 190003935 /nfs/dbraw/zinc/00/39/35/190003935.db2.gz HDCNBJLBETUSHI-UHFFFAOYSA-N -1 1 287.363 2.532 40 0 CFABMM CCCCOc1n[n-]c(C(=O)OCC)c1Br ZINC000096509309 393834979 /nfs/dbraw/zinc/83/49/79/393834979.db2.gz DVDAVMHJYLNWEI-UHFFFAOYSA-N -1 1 291.145 2.528 40 0 CFABMM Cc1ccc(-c2nc(C)cc3n[n-]c(=S)n32)cc1 ZINC000051353981 292031848 /nfs/dbraw/zinc/03/18/48/292031848.db2.gz DMHPJFBHBDFVHM-UHFFFAOYSA-N -1 1 256.334 2.697 40 0 CFABMM COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1F ZINC000007361026 170279236 /nfs/dbraw/zinc/27/92/36/170279236.db2.gz PFYWQXAKJCONJD-UHFFFAOYSA-N -1 1 295.335 2.944 40 0 CFABMM Nc1ccccc1Sc1n[n-]c(C(F)(F)F)n1 ZINC000078406714 177338929 /nfs/dbraw/zinc/33/89/29/177338929.db2.gz SNSRHNUFAJXDEW-UHFFFAOYSA-N -1 1 260.244 2.557 40 0 CFABMM O=C([O-])[C@@H]1CCCCN1Cc1c(F)cccc1Cl ZINC000003755694 371818905 /nfs/dbraw/zinc/81/89/05/371818905.db2.gz CLNDEBBOWRAEBL-LBPRGKRZSA-N -1 1 271.719 2.918 40 0 CFABMM Cc1cc(C)cc(OCCSc2nc(C)cc(=O)[n-]2)c1 ZINC000004625681 371870116 /nfs/dbraw/zinc/87/01/16/371870116.db2.gz WFJMYZKQJREKIB-UHFFFAOYSA-N -1 1 290.388 2.866 40 0 CFABMM CSc1nc(-c2ccc(Cl)cc2)cc(=O)[n-]1 ZINC000033359377 372493164 /nfs/dbraw/zinc/49/31/64/372493164.db2.gz FTPDCKOUJMXNGE-UHFFFAOYSA-N -1 1 252.726 2.812 40 0 CFABMM CC[C@@H]([N-]S(=O)(=O)c1c(C)noc1C)c1ccccc1 ZINC000033929746 372502167 /nfs/dbraw/zinc/50/21/67/372502167.db2.gz KKKLJJVCAMUJKE-CYBMUJFWSA-N -1 1 294.376 2.721 40 0 CFABMM C[C@H]1CCCN(Cc2cn(-c3ccccc3C(=O)[O-])cn2)C1 ZINC000257332088 190035503 /nfs/dbraw/zinc/03/55/03/190035503.db2.gz XVRRYPXWDGLSAZ-ZDUSSCGKSA-N -1 1 299.374 2.802 40 0 CFABMM CCCc1n[n-]c(=S)n1NCc1ccccc1OC ZINC000007601310 170292822 /nfs/dbraw/zinc/29/28/22/170292822.db2.gz NHOAWFQQDXXVQQ-UHFFFAOYSA-N -1 1 278.381 2.645 40 0 CFABMM O=C(CCC(=O)c1ccc([O-])cc1)Oc1ccc(O)cc1 ZINC000001593677 526386373 /nfs/dbraw/zinc/38/63/73/526386373.db2.gz NFXBGQJIUXVASD-UHFFFAOYSA-N -1 1 286.283 2.666 40 0 CFABMM CSc1nc(-c2ccc(F)c(F)c2)cc(=O)[n-]1 ZINC000409427607 348601353 /nfs/dbraw/zinc/60/13/53/348601353.db2.gz AYEOQQIWEUYHME-UHFFFAOYSA-N -1 1 254.261 2.849 40 0 CFABMM CCn1c(=O)[n-]c(=S)cc1-c1ccc(Cl)s1 ZINC000409437903 348602593 /nfs/dbraw/zinc/60/25/93/348602593.db2.gz JBFDKHKMEAJXNZ-UHFFFAOYSA-N -1 1 272.782 2.934 40 0 CFABMM O=C([O-])[C@H]1CCCN(Cc2cccc(Br)c2)C1 ZINC000003749301 371815358 /nfs/dbraw/zinc/81/53/58/371815358.db2.gz SSVBCCKKPSHTTG-NSHDSACASA-N -1 1 298.180 2.746 40 0 CFABMM COc1cc(=O)c2c([O-])cc(-c3ccccc3O)oc-2c1 ZINC000014807307 372073745 /nfs/dbraw/zinc/07/37/45/372073745.db2.gz PXFLNHWWYOVFDA-UHFFFAOYSA-N -1 1 284.267 2.880 40 0 biogenic,in-vitro CFABMM Cc1cc(=O)[n-]c(SC(=O)Nc2ccccc2)n1 ZINC000016283678 372103047 /nfs/dbraw/zinc/10/30/47/372103047.db2.gz YYOJGVFPJOFODM-UHFFFAOYSA-N -1 1 261.306 2.815 40 0 CFABMM O=C([O-])c1ccc(CN2CCC[C@@H]2c2ccncn2)cc1 ZINC000257244241 190019096 /nfs/dbraw/zinc/01/90/96/190019096.db2.gz IKMCPDWXDQCDLJ-OAHLLOKOSA-N -1 1 283.331 2.512 40 0 CFABMM Cc1ccc(CNCc2ccccc2OCC(=O)[O-])cc1 ZINC000062716848 393627502 /nfs/dbraw/zinc/62/75/02/393627502.db2.gz QGHJWDDBKYWUFA-UHFFFAOYSA-N -1 1 285.343 2.748 40 0 CFABMM CC(C)CCC[C@H](C)CCc1c([O-])[nH]c(=S)[nH]c1=O ZINC000005453504 170100523 /nfs/dbraw/zinc/10/05/23/170100523.db2.gz BBNCRNSYISVWTB-JTQLQIEISA-N -1 1 284.425 2.787 40 0 CFABMM O=C([O-])[C@H](c1c(F)cccc1F)N1CCCCC1 ZINC000037362018 173151964 /nfs/dbraw/zinc/15/19/64/173151964.db2.gz AVJWFWOYJWJLCC-LBPRGKRZSA-N -1 1 255.264 2.576 40 0 CFABMM O=C([O-])C1CCN(Cc2cccc(F)c2Cl)CC1 ZINC000038539565 174145589 /nfs/dbraw/zinc/14/55/89/174145589.db2.gz YCQXJFTVXNFZQP-UHFFFAOYSA-N -1 1 271.719 2.776 40 0 CFABMM CCOC(=O)c1n[n-]c(-c2ccc(C(C)(C)C)cc2)n1 ZINC000085385908 179046471 /nfs/dbraw/zinc/04/64/71/179046471.db2.gz XTWHGZNOVKPSEH-UHFFFAOYSA-N -1 1 273.336 2.946 40 0 CFABMM O=C([O-])[C@@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C1 ZINC000086789525 179335345 /nfs/dbraw/zinc/33/53/45/179335345.db2.gz QQRFKYOOVSXQHB-SECBINFHSA-N -1 1 274.147 2.900 40 0 CFABMM CCCn1c(=O)[n-]c(=S)cc1-c1ccc(C)o1 ZINC000409438687 348602167 /nfs/dbraw/zinc/60/21/67/348602167.db2.gz NNUNVQBSQGHLGN-UHFFFAOYSA-N -1 1 250.323 2.510 40 0 CFABMM CCCn1c(=O)[n-]c(=S)cc1-c1cccs1 ZINC000409437374 348602522 /nfs/dbraw/zinc/60/25/22/348602522.db2.gz FVNHFBCEJKBHBL-UHFFFAOYSA-N -1 1 252.364 2.671 40 0 CFABMM O=C(Nc1ccccc1F)c1cc2ccc([O-])cc2oc1=O ZINC000000424118 371611516 /nfs/dbraw/zinc/61/15/16/371611516.db2.gz VWQVUGLBPRRXSU-UHFFFAOYSA-N -1 1 299.257 2.890 40 0 CFABMM FC(F)(F)c1ccccc1CNn1cn[n-]c1=S ZINC000007602029 371894207 /nfs/dbraw/zinc/89/42/07/371894207.db2.gz WUIFLBIWBCJUOU-UHFFFAOYSA-N -1 1 274.271 2.703 40 0 CFABMM O=c1oc2cc([O-])cc(O)c2cc1-c1ccccc1 ZINC000014982695 372076904 /nfs/dbraw/zinc/07/69/04/372076904.db2.gz ZTLFUVNERQMWAR-UHFFFAOYSA-N -1 1 254.241 2.871 40 0 CFABMM O=c1oc2cc(O)cc([O-])c2cc1-c1ccccc1 ZINC000014982695 372076909 /nfs/dbraw/zinc/07/69/09/372076909.db2.gz ZTLFUVNERQMWAR-UHFFFAOYSA-N -1 1 254.241 2.871 40 0 CFABMM CCN(CC)[C@H](SCC(=O)[O-])c1ccccc1 ZINC000016758433 372119909 /nfs/dbraw/zinc/11/99/09/372119909.db2.gz YAZVXVCDUNYNGR-CYBMUJFWSA-N -1 1 253.367 2.845 40 0 CFABMM COc1ccc(C(=O)Nc2ccccc2C)c([O-])c1 ZINC000019840507 372198684 /nfs/dbraw/zinc/19/86/84/372198684.db2.gz XSBNKXKHDIOCRB-UHFFFAOYSA-N -1 1 257.289 2.962 40 0 CFABMM O=C([O-])[C@H]1CCCN(Cc2ccc(Cl)s2)C1 ZINC000035083957 372537075 /nfs/dbraw/zinc/53/70/75/372537075.db2.gz XSEUFAQCZMZEAB-QMMMGPOBSA-N -1 1 259.758 2.698 40 0 CFABMM CC(C)c1ccc([C@H]2NC[C@@H](C(=O)[O-])S2)cc1 ZINC000408980384 393627872 /nfs/dbraw/zinc/62/78/72/393627872.db2.gz WCABERCGHVHIRK-RYUDHWBXSA-N -1 1 251.351 2.598 40 0 CFABMM CCc1cc(=O)[n-]c(SCCOc2ccccc2)n1 ZINC000004945282 170043769 /nfs/dbraw/zinc/04/37/69/170043769.db2.gz SVFRFAUZCNWOLT-UHFFFAOYSA-N -1 1 276.361 2.503 40 0 CFABMM Cc1n[n-]c(=S)n1NCc1ccc(Br)cc1 ZINC000005982117 170165446 /nfs/dbraw/zinc/16/54/46/170165446.db2.gz SFXGKPVXNFUPDC-UHFFFAOYSA-N -1 1 299.197 2.755 40 0 CFABMM S=c1[n-]ncn1NCc1cccc2ccccc21 ZINC000006000252 170166469 /nfs/dbraw/zinc/16/64/69/170166469.db2.gz XKSFGJWXGZPQFY-UHFFFAOYSA-N -1 1 256.334 2.838 40 0 CFABMM CCc1n[n-]c(=S)n1NC/C=C/c1ccccc1 ZINC000008338965 170332337 /nfs/dbraw/zinc/33/23/37/170332337.db2.gz RZVIVNJVLBQAHD-RMKNXTFCSA-N -1 1 260.366 2.760 40 0 CFABMM C=COCCc1c(C)nc(Nc2ccccc2)[n-]c1=O ZINC000020634966 171268325 /nfs/dbraw/zinc/26/83/25/171268325.db2.gz DLTCWRMFBVWDLJ-UHFFFAOYSA-N -1 1 271.320 2.525 40 0 CFABMM O=C([O-])[C@@H]1CCCN(Cc2cccc(Cl)c2F)C1 ZINC000038539581 174145176 /nfs/dbraw/zinc/14/51/76/174145176.db2.gz LYDVQEYPJRKWKC-SNVBAGLBSA-N -1 1 271.719 2.776 40 0 CFABMM O=S(=O)([N-]c1cc(-c2ccccc2)n[nH]1)c1ccccc1 ZINC000082347879 260186857 /nfs/dbraw/zinc/18/68/57/260186857.db2.gz SIFDVQPJWBMLMQ-UHFFFAOYSA-N -1 1 299.355 2.878 40 0 CFABMM CC(C)c1ccc(Cc2n[nH]c(=S)[n-]c2=O)cc1 ZINC000026439314 276053807 /nfs/dbraw/zinc/05/38/07/276053807.db2.gz CHHUPXLUZINTEL-UHFFFAOYSA-N -1 1 261.350 2.954 40 0 CFABMM O=C([O-])c1cccc(CN2CCN(c3ccccc3)CC2)c1 ZINC000000054957 136396558 /nfs/dbraw/zinc/39/65/58/136396558.db2.gz UBOBXFXVHFELAS-UHFFFAOYSA-N -1 1 296.370 2.707 40 0 CFABMM CCOC(=O)c1n[n-]c(-c2ccc(C(F)(F)F)cc2)n1 ZINC000085385862 179046290 /nfs/dbraw/zinc/04/62/90/179046290.db2.gz DIYLAJTVNHCLJF-UHFFFAOYSA-N -1 1 285.225 2.667 40 0 CFABMM CCn1c([C@H](C)NC(=O)c2cccc(F)c2)n[n-]c1=S ZINC000085400207 179051791 /nfs/dbraw/zinc/05/17/91/179051791.db2.gz IVEPBRNTUQLOLM-QMMMGPOBSA-N -1 1 294.355 2.591 40 0 CFABMM O=C([O-])c1ccc(CSc2n[nH]c(=S)s2)cc1 ZINC000016401889 372105398 /nfs/dbraw/zinc/10/53/98/372105398.db2.gz JAQNJXBQTGXTOQ-UHFFFAOYSA-N -1 1 284.387 2.817 40 0 CFABMM C[C@H]1C[C@H](C)CN(Cc2nc3cc(C(=O)[O-])ccc3[nH]2)C1 ZINC000225294023 382814145 /nfs/dbraw/zinc/81/41/45/382814145.db2.gz RGMGEWSWRDSPJQ-QWRGUYRKSA-N -1 1 287.363 2.739 40 0 CFABMM S=c1[n-]c(C2CC2)nc2c1cnn2-c1ccccc1 ZINC000013534280 285409295 /nfs/dbraw/zinc/40/92/95/285409295.db2.gz OCXRTTOYQQSUGP-UHFFFAOYSA-N -1 1 268.345 2.982 40 0 CFABMM O=C([O-])CCSc1nc(-c2cccc(Cl)c2)n[nH]1 ZINC000224972716 393768135 /nfs/dbraw/zinc/76/81/35/393768135.db2.gz IGZQZZMSROEYIM-UHFFFAOYSA-N -1 1 283.740 2.692 40 0 CFABMM S=c1[n-]ncn1NCc1ccc(Cl)c(Cl)c1 ZINC000007601226 170292367 /nfs/dbraw/zinc/29/23/67/170292367.db2.gz GVSAUCLAKOAYFJ-UHFFFAOYSA-N -1 1 275.164 2.991 40 0 CFABMM S=c1[n-]nc(-c2ccncc2)n1NCc1ccsc1 ZINC000007602233 170292900 /nfs/dbraw/zinc/29/29/00/170292900.db2.gz CBABTRUIOHPWIA-UHFFFAOYSA-N -1 1 289.389 2.808 40 0 CFABMM O=C([O-])c1cc(=O)n(-c2cc(Cl)ccc2Cl)[nH]1 ZINC000076416266 177022077 /nfs/dbraw/zinc/02/20/77/177022077.db2.gz SFRNRYJYBDRZPB-UHFFFAOYSA-N -1 1 273.075 2.583 40 0 CFABMM CCn1c(CNC(=O)c2cccc(Cl)c2)n[n-]c1=S ZINC000085400159 179051922 /nfs/dbraw/zinc/05/19/22/179051922.db2.gz XHWOGDXBYDQOQC-UHFFFAOYSA-N -1 1 296.783 2.544 40 0 CFABMM O=C(Nc1ccccc1)c1cnc(-c2ccccc2)[n-]c1=O ZINC000019937202 284366996 /nfs/dbraw/zinc/36/69/96/284366996.db2.gz HPULRUINYMGJCX-UHFFFAOYSA-N -1 1 291.310 2.689 40 0 CFABMM CCOc1ccc2nc(NC3N=CC([O-])=N3)nc(C)c2c1 ZINC000408992186 380951704 /nfs/dbraw/zinc/95/17/04/380951704.db2.gz ZZAGMRLQQGYURY-UHFFFAOYSA-N -1 1 285.307 2.509 40 0 CFABMM Cc1cc(C)c([N-]S(=O)(=O)c2ccccc2)c(N)c1 ZINC000216934327 382785239 /nfs/dbraw/zinc/78/52/39/382785239.db2.gz WWDMSBTXXDFGQX-UHFFFAOYSA-N -1 1 276.361 2.686 40 0 CFABMM O=C([O-])COc1ccccc1CNCc1ccc(F)cc1 ZINC000062716841 393627412 /nfs/dbraw/zinc/62/74/12/393627412.db2.gz QXSOZNGQTKBAJA-UHFFFAOYSA-N -1 1 289.306 2.579 40 0 CFABMM Cc1ccc(-n2ncc3c2nc[n-]c3=S)cc1F ZINC000085398037 393752261 /nfs/dbraw/zinc/75/22/61/393752261.db2.gz CJWNLXJQEIUTIR-UHFFFAOYSA-N -1 1 260.297 2.552 40 0 CFABMM Cc1n[n-]c(=S)n1NCc1c(F)cccc1Cl ZINC000005982115 170165493 /nfs/dbraw/zinc/16/54/93/170165493.db2.gz DJDCDAZOUUGRJH-UHFFFAOYSA-N -1 1 272.736 2.785 40 0 CFABMM CCOc1cccc(CNn2c(CC)n[n-]c2=S)c1 ZINC000008339337 170332175 /nfs/dbraw/zinc/33/21/75/170332175.db2.gz BCTWXDUOQDITEE-UHFFFAOYSA-N -1 1 278.381 2.645 40 0 CFABMM CCN(CC)Cc1ccc(C(=O)[O-])cc1Br ZINC000039951918 174176497 /nfs/dbraw/zinc/17/64/97/174176497.db2.gz GCTODQKLBSSGNZ-UHFFFAOYSA-N -1 1 286.169 2.989 40 0 CFABMM CCOC(=O)c1nc2cc(Br)ccc2[n-]1 ZINC000045166755 276303724 /nfs/dbraw/zinc/30/37/24/276303724.db2.gz RATPYWQBBAFDQN-UHFFFAOYSA-N -1 1 269.098 2.502 40 0 CFABMM CCOC(=O)c1nc2ccc(Br)cc2[n-]1 ZINC000045166755 276303726 /nfs/dbraw/zinc/30/37/26/276303726.db2.gz RATPYWQBBAFDQN-UHFFFAOYSA-N -1 1 269.098 2.502 40 0 CFABMM Cc1cc(C)cc(-n2ncc3c2nc[n-]c3=S)c1 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ZINC000255188889 383478124 /nfs/dbraw/zinc/47/81/24/383478124.db2.gz MHFAVKDBBKGLFB-UHFFFAOYSA-N -1 1 276.361 2.553 40 0 CFABMM O=C([O-])c1ccccc1CN1CCCC[C@@H]1c1cc[nH]n1 ZINC000257287030 304269426 /nfs/dbraw/zinc/26/94/26/304269426.db2.gz POESIYSQUPNSCV-OAHLLOKOSA-N -1 1 285.347 2.835 40 0 CFABMM C[C@@H](NCc1ccc(-c2ccc([C@H](C)O)cc2)o1)C(=O)[O-] ZINC000062718035 393627381 /nfs/dbraw/zinc/62/73/81/393627381.db2.gz FIENJQQCOCENGO-MNOVXSKESA-N -1 1 289.331 2.563 40 0 CFABMM O=C([O-])Cn1cc(CNCc2ccco2)c2ccccc21 ZINC000062717176 393627853 /nfs/dbraw/zinc/62/78/53/393627853.db2.gz UDZZEILTAQQOMF-UHFFFAOYSA-N -1 1 284.315 2.609 40 0 CFABMM Cc1n[n-]c(=S)n1NCc1cccc(Cl)c1 ZINC000007601244 170292344 /nfs/dbraw/zinc/29/23/44/170292344.db2.gz XPEAIUVLTKYFQB-UHFFFAOYSA-N -1 1 254.746 2.646 40 0 CFABMM COc1cc(N)ccc1Sc1n[n-]c(C(F)(F)F)n1 ZINC000078406699 177339091 /nfs/dbraw/zinc/33/90/91/177339091.db2.gz KXKMTGDEGGMXKU-UHFFFAOYSA-N -1 1 290.270 2.566 40 0 CFABMM C[C@H](NC(=O)c1cccc(Cl)c1)c1n[n-]c(=S)n1C ZINC000085400180 179051877 /nfs/dbraw/zinc/05/18/77/179051877.db2.gz BAZQQWGRDOFORL-ZETCQYMHSA-N -1 1 296.783 2.622 40 0 CFABMM C[C@@H](NC(=O)c1cccc(Cl)c1)c1n[n-]c(=S)n1C ZINC000085400182 179052029 /nfs/dbraw/zinc/05/20/29/179052029.db2.gz BAZQQWGRDOFORL-SSDOTTSWSA-N -1 1 296.783 2.622 40 0 CFABMM O=c1cc([O-])[nH]c2c3cc4c(nc3sc21)CCC4 ZINC000013479738 372029467 /nfs/dbraw/zinc/02/94/67/372029467.db2.gz CDLHLUMJQKRPIF-UHFFFAOYSA-N -1 1 258.302 2.744 40 0 CFABMM COc1ccc(-n2ncc3c2nc[n-]c3=S)cc1Cl ZINC000019723912 372182029 /nfs/dbraw/zinc/18/20/29/372182029.db2.gz WEMVGVPJMHLJNT-UHFFFAOYSA-N -1 1 292.751 2.766 40 0 CFABMM COc1ccc(OC)c(NC(=O)c2ccccc2[O-])c1 ZINC000019838514 372195383 /nfs/dbraw/zinc/19/53/83/372195383.db2.gz DFKNOVFTOGVHCA-UHFFFAOYSA-N -1 1 273.288 2.662 40 0 CFABMM COCc1cccc(NC(=O)c2ccccc2[O-])c1 ZINC000025334820 372296801 /nfs/dbraw/zinc/29/68/01/372296801.db2.gz GQMJVVXFBYIASV-UHFFFAOYSA-N -1 1 257.289 2.791 40 0 CFABMM C=CC(=O)Nc1cc(=O)n(-c2cc(Cl)ccc2Cl)[n-]1 ZINC000100049136 375611969 /nfs/dbraw/zinc/61/19/69/375611969.db2.gz CUAVPTJTYJSDJO-UHFFFAOYSA-N -1 1 298.129 2.597 40 0 CFABMM O=C([O-])CCCc1nc2cccc(Br)c2[nH]1 ZINC000217616134 382787388 /nfs/dbraw/zinc/78/73/88/382787388.db2.gz ANQOQVWZPMYSAL-UHFFFAOYSA-N -1 1 283.125 2.733 40 0 CFABMM Fc1ccc(-n2ncc3c2nc[n-]c3=S)cc1Cl ZINC000019723911 393484132 /nfs/dbraw/zinc/48/41/32/393484132.db2.gz HYCVBAYZBTUIHF-UHFFFAOYSA-N -1 1 280.715 2.897 40 0 CFABMM COc1ccccc1[N-]S(=O)(=O)CCc1ccccc1 ZINC000005729340 170134187 /nfs/dbraw/zinc/13/41/87/170134187.db2.gz HYLMYYDCKAGOJR-UHFFFAOYSA-N -1 1 291.372 2.680 40 0 CFABMM CCCCNC(=O)OCCSC(=S)[N-]CCC ZINC000006783146 170242842 /nfs/dbraw/zinc/24/28/42/170242842.db2.gz MUJMDMBEMUWNHY-UHFFFAOYSA-N -1 1 278.443 2.530 40 0 CFABMM S=c1[n-]ncn1NCc1ccc(-c2ccccc2)o1 ZINC000007602135 170292794 /nfs/dbraw/zinc/29/27/94/170292794.db2.gz XRKLZIRHIXCRGP-UHFFFAOYSA-N -1 1 272.333 2.944 40 0 CFABMM O=c1cc(-c2ccc([O-])c(F)c2)oc2ncccc12 ZINC000044138261 175146519 /nfs/dbraw/zinc/14/65/19/175146519.db2.gz GRZRBMWDXZEEMX-UHFFFAOYSA-N -1 1 257.220 2.700 40 0 CFABMM N=C1c2ccccc2CN1c1ccc(C(=O)[O-])cc1 ZINC000085345091 295025095 /nfs/dbraw/zinc/02/50/95/295025095.db2.gz HKJIYXOWVBSZAU-UHFFFAOYSA-N -1 1 252.273 2.730 40 0 CFABMM Nc1ccccc1C([O-])(C(F)(F)F)C(F)(F)F ZINC000002576106 295364613 /nfs/dbraw/zinc/36/46/13/295364613.db2.gz HSCFLKMJUGBEEQ-UHFFFAOYSA-N -1 1 259.149 2.581 40 0 CFABMM CSc1nc(-c2ccc(F)cc2F)cc(=O)[n-]1 ZINC000409433222 348601366 /nfs/dbraw/zinc/60/13/66/348601366.db2.gz YPWVQGXCRIIPCB-UHFFFAOYSA-N -1 1 254.261 2.849 40 0 CFABMM O=c1[n-]c(=S)cc(-c2ccsc2)n1C1CC1 ZINC000409437150 348602539 /nfs/dbraw/zinc/60/25/39/348602539.db2.gz CSGWFWGIWGMZHK-UHFFFAOYSA-N -1 1 250.348 2.595 40 0 CFABMM O=C([N-]C(=O)C(F)(F)F)Nc1ccc(F)c(Cl)c1 ZINC000001567287 371680942 /nfs/dbraw/zinc/68/09/42/371680942.db2.gz CAHDEHGUDXTPCT-UHFFFAOYSA-N -1 1 284.596 2.690 40 0 CFABMM CC(C)CC(CCc1ccccc1)(C(=O)[O-])C(=O)O ZINC000001577310 371683161 /nfs/dbraw/zinc/68/31/61/371683161.db2.gz KSRCWCBLXGHIBB-UHFFFAOYSA-N -1 1 264.321 2.821 40 0 CFABMM S=c1[n-]c(NCc2ccccc2)nc2n[nH]cc21 ZINC000004353726 371853191 /nfs/dbraw/zinc/85/31/91/371853191.db2.gz HUGSGJFOHOHERY-UHFFFAOYSA-N -1 1 257.322 2.628 40 0 CFABMM Cc1cc(C)c([N-]S(=O)(=O)c2ccccc2)c(C)n1 ZINC000006206755 371888532 /nfs/dbraw/zinc/88/85/32/371888532.db2.gz BLDIONVFHCVTJL-UHFFFAOYSA-N -1 1 276.361 2.808 40 0 CFABMM O=C([O-])c1cc(=O)n(-c2cc(Cl)cc(Cl)c2)[nH]1 ZINC000049470289 304226364 /nfs/dbraw/zinc/22/63/64/304226364.db2.gz RZKDZTYMTSIFRD-UHFFFAOYSA-N -1 1 273.075 2.583 40 0 CFABMM C[C@H](O)c1ccc(-c2ccc(CN[C@@H](C)C(=O)[O-])o2)cc1 ZINC000062718033 256720940 /nfs/dbraw/zinc/72/09/40/256720940.db2.gz FIENJQQCOCENGO-QWRGUYRKSA-N -1 1 289.331 2.563 40 0 CFABMM Cc1ccc(C)c(-n2ncc3c2nc[n-]c3=S)c1 ZINC000019723896 393483766 /nfs/dbraw/zinc/48/37/66/393483766.db2.gz DJGXGJWKQKCJGQ-UHFFFAOYSA-N -1 1 256.334 2.721 40 0 CFABMM Cc1cc(N=O)cc(I)c1[O-] ZINC000066091769 393633189 /nfs/dbraw/zinc/63/31/89/393633189.db2.gz FAILPEMAOXDVGB-UHFFFAOYSA-N -1 1 263.034 2.703 40 0 CFABMM Cn1c(CNc2cccc(Cl)c2)n[n-]c1=S ZINC000006557174 170213366 /nfs/dbraw/zinc/21/33/66/170213366.db2.gz ADOSYUOCKDQKNM-UHFFFAOYSA-N -1 1 254.746 2.743 40 0 CFABMM Cc1n[n-]c(=S)n1NCc1ccccc1Cl ZINC000007601242 170292223 /nfs/dbraw/zinc/29/22/23/170292223.db2.gz HXQRBTKOEFGXKJ-UHFFFAOYSA-N -1 1 254.746 2.646 40 0 CFABMM O=C([O-])[C@H]1CCCN(Cc2ccc(F)c(Cl)c2)C1 ZINC000038539766 174145339 /nfs/dbraw/zinc/14/53/39/174145339.db2.gz IWZWGAJMLAORKX-JTQLQIEISA-N -1 1 271.719 2.776 40 0 CFABMM O=C1O[C@@H](c2c[n-]c3ccccc3c2=O)c2ccccc21 ZINC000005545321 304695065 /nfs/dbraw/zinc/69/50/65/304695065.db2.gz YSDLNIJAPFYGCA-MRXNPFEDSA-N -1 1 277.279 2.788 40 0 CFABMM CCOC(=O)c1c2nc(Cl)[n-]cc-2nc1C(F)F ZINC000257197798 348305880 /nfs/dbraw/zinc/30/58/80/348305880.db2.gz JOKAKXCRKDAPFR-UHFFFAOYSA-N -1 1 275.642 2.726 40 0 CFABMM CCOC(=O)c1c2nc(Cl)ncc2[n-]c1C(F)F ZINC000257197798 348305884 /nfs/dbraw/zinc/30/58/84/348305884.db2.gz JOKAKXCRKDAPFR-UHFFFAOYSA-N -1 1 275.642 2.726 40 0 CFABMM CSc1nc(Cc2ccc(F)cc2)cc(=O)[n-]1 ZINC000409432074 348601256 /nfs/dbraw/zinc/60/12/56/348601256.db2.gz SVQVOTYIQLVRPE-UHFFFAOYSA-N -1 1 250.298 2.634 40 0 CFABMM CC[C@@H](C)c1occ2c(O)c(C(=O)[O-])c(=O)cc-2c1C ZINC000001704484 371700538 /nfs/dbraw/zinc/70/05/38/371700538.db2.gz DZBCEUTUWOWUDY-SSDOTTSWSA-N -1 1 276.288 2.970 40 0 endogenous,in-man CFABMM COc1ccc(C(=O)Nc2ccc(C)cc2)c([O-])c1 ZINC000016597733 372112022 /nfs/dbraw/zinc/11/20/22/372112022.db2.gz QMTJJQSDSFLQDH-UHFFFAOYSA-N -1 1 257.289 2.962 40 0 CFABMM COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1F ZINC000032585523 372448062 /nfs/dbraw/zinc/44/80/62/372448062.db2.gz PTAONMIJFUISKT-UHFFFAOYSA-N -1 1 299.298 2.774 40 0 CFABMM O=C([O-])c1ccc(CN2CCC[C@H]2c2cnccn2)cc1 ZINC000257211546 190012594 /nfs/dbraw/zinc/01/25/94/190012594.db2.gz BZHYEUJIGDXPAZ-HNNXBMFYSA-N -1 1 283.331 2.512 40 0 CFABMM COc1cc(C)c([C@H]2NC[C@@H](C(=O)[O-])S2)cc1C(C)C ZINC000408978861 380950002 /nfs/dbraw/zinc/95/00/02/380950002.db2.gz NWEJZNOYKMSBNK-KBPBESRZSA-N -1 1 295.404 2.915 40 0 CFABMM O=c1cc(-c2ccccc2)oc2cc3c(c([O-])c12)OCO3 ZINC000000517458 285216697 /nfs/dbraw/zinc/21/66/97/285216697.db2.gz NJIUXIXNVAHRDW-UHFFFAOYSA-N -1 1 282.251 2.894 40 0 endogenous,in-man CFABMM O=c1c2c[n-]c3ccccc3c-2nn1-c1ccccc1 ZINC000100060878 296529931 /nfs/dbraw/zinc/52/99/31/296529931.db2.gz XTYGFVVANLMBHE-UHFFFAOYSA-N -1 1 261.284 2.867 40 0 in-vitro CFABMM CCc1nc(SCc2ccccc2)[n-]c(=O)c1C ZINC000005054680 170061816 /nfs/dbraw/zinc/06/18/16/170061816.db2.gz IEJLLVDVGHNQKL-UHFFFAOYSA-N -1 1 260.362 2.933 40 0 CFABMM S=c1[n-]ncn1NCc1c(Cl)cccc1Cl ZINC000005995941 170166042 /nfs/dbraw/zinc/16/60/42/170166042.db2.gz YTKAHOXJCOPIQM-UHFFFAOYSA-N -1 1 275.164 2.991 40 0 CFABMM O=C([O-])CCSc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000044547877 175202349 /nfs/dbraw/zinc/20/23/49/175202349.db2.gz UHMWXZKDMLBJFF-UHFFFAOYSA-N -1 1 283.740 2.692 40 0 CFABMM C[C@@H]1C[C@@H](C)CN(Cc2nc3cc(C(=O)[O-])ccc3[nH]2)C1 ZINC000225293956 297228522 /nfs/dbraw/zinc/22/85/22/297228522.db2.gz RGMGEWSWRDSPJQ-GHMZBOCLSA-N -1 1 287.363 2.739 40 0 CFABMM O=c1[n-]c(=S)cc(-c2ccsc2)n1CC1CC1 ZINC000409439333 348602260 /nfs/dbraw/zinc/60/22/60/348602260.db2.gz QYDXJSKVQUDNRZ-UHFFFAOYSA-N -1 1 264.375 2.671 40 0 CFABMM CCC(CCCCc1ccccc1)(C(=O)[O-])C(=O)O ZINC000001734082 371702937 /nfs/dbraw/zinc/70/29/37/371702937.db2.gz OWOXROSOVXRMRV-UHFFFAOYSA-N -1 1 264.321 2.965 40 0 CFABMM C[C@@H]1CCCCCC(=O)c2c(O)cc([O-])cc2CC(=O)O1 ZINC000005045477 371877670 /nfs/dbraw/zinc/87/76/70/371877670.db2.gz VDUIGYAPSXCJFC-SNVBAGLBSA-N -1 1 292.331 2.719 40 0 biogenic,in-vitro CFABMM CCSc1nc(O)c(C2CCCCC2)c(=O)[n-]1 ZINC000013453885 372028176 /nfs/dbraw/zinc/02/81/76/372028176.db2.gz KDVBTLKVKZUBFJ-UHFFFAOYSA-N -1 1 254.355 2.635 40 0 CFABMM Cc1cc(=O)[n-]c(SC(=O)C2CCCCC2)n1 ZINC000016283669 372102795 /nfs/dbraw/zinc/10/27/95/372102795.db2.gz 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