smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cc([C@@H]2OCc3cnc(C)c([O-])c32)c([O-])cc1O ZINC000253411310 186309503 /nfs/dbraw/zinc/30/95/03/186309503.db2.gz OLPSMOAYGQGICD-INIZCTEOSA-N -2 3 301.298 2.329 50 0 biogenic DEAAHL COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000003013937 401720936 /nfs/dbraw/zinc/72/09/36/401720936.db2.gz SPDNKKPESKIWHL-UHFFFAOYSA-N -2 3 307.327 2.194 50 0 DEAAHL CC(C)c1cc(=O)[n-]c(SCC(=O)Nc2ccccc2[O-])n1 ZINC000007342999 401738898 /nfs/dbraw/zinc/73/88/98/401738898.db2.gz MIYXKJSYOBJQLB-UHFFFAOYSA-N -2 3 319.386 2.330 50 0 DEAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)c1 ZINC000101261245 402144212 /nfs/dbraw/zinc/14/42/12/402144212.db2.gz HTKJKSDXDYLSMD-CABCVRRESA-N -2 3 322.324 2.193 50 0 DEAAHL O=C([O-])CCC[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000001795959 401711213 /nfs/dbraw/zinc/71/12/13/401711213.db2.gz BLPFFXGOTABICA-UHFFFAOYSA-N -2 3 312.174 2.137 50 0 DEAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccccc4)c(=O)c2=3)c1 ZINC000033274038 401890233 /nfs/dbraw/zinc/89/02/33/401890233.db2.gz HZCDZYSJORTYCS-HUUCEWRRSA-N -2 3 322.324 2.193 50 0 DEAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2F)c[nH]1 ZINC000036983650 401909677 /nfs/dbraw/zinc/90/96/77/401909677.db2.gz SVNXLYWLVGFJLQ-UHFFFAOYSA-N -2 3 318.713 2.306 50 0 DEAAHL COc1ccc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1 ZINC000004115329 181075459 /nfs/dbraw/zinc/07/54/59/181075459.db2.gz ZAMLMWHPLATMOH-UHFFFAOYSA-N -2 3 314.345 2.350 50 0 DEAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)[O-])cc1 ZINC000001051476 401704091 /nfs/dbraw/zinc/70/40/91/401704091.db2.gz OEALNRVFHXTLLW-UHFFFAOYSA-N -2 3 321.354 2.259 50 0 DEAAHL Cc1c(CC(=O)N2CCCCC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000012892761 401793364 /nfs/dbraw/zinc/79/33/64/401793364.db2.gz XJHQBVSSOWMPBN-UHFFFAOYSA-N -2 3 317.341 2.068 50 0 biogenic DEAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1 ZINC000101128283 402143842 /nfs/dbraw/zinc/14/38/42/402143842.db2.gz NTDTUAFZLANFCH-GJZGRUSLSA-N -2 3 306.325 2.493 50 0 DEAAHL COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)[O-] ZINC000016623958 182054141 /nfs/dbraw/zinc/05/41/41/182054141.db2.gz GFPNIQLOYGLHLW-UHFFFAOYSA-N -2 3 307.327 2.194 50 0 DEAAHL CCOC(=O)c1cc(S(=O)(=O)[N-]c2cccc(C)c2C)n[n-]1 ZINC000021096295 182265651 /nfs/dbraw/zinc/26/56/51/182265651.db2.gz IVBGDBXYGYWQFX-UHFFFAOYSA-N -2 3 323.374 2.004 50 0 DEAAHL Cc1sc2c(c1C)-c1nnc([S-])n1-c1nnc([S-])n1-2 ZINC000004350612 401726114 /nfs/dbraw/zinc/72/61/14/401726114.db2.gz YZXBWWCWYVDCQE-UHFFFAOYSA-N -2 3 308.417 2.084 50 0 DEAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)cc2Cl)c[nH]1 ZINC000034973241 401894630 /nfs/dbraw/zinc/89/46/30/401894630.db2.gz IORJNXDPZIZMBS-UHFFFAOYSA-N -2 3 318.713 2.306 50 0 DEAAHL O=c1c2[n-][n-]n(-c3cccc(F)c3)c=2c(=O)n1-c1ccccc1 ZINC000101277653 402144273 /nfs/dbraw/zinc/14/42/73/402144273.db2.gz YPESBVNUZLGZEQ-ZIAGYGMSSA-N -2 3 310.288 2.324 50 0 DEAAHL O=C([O-])c1ccccc1C=N[N-]C(=O)c1ccccc1[N+](=O)[O-] ZINC000252474730 539784389 /nfs/dbraw/zinc/78/43/89/539784389.db2.gz KYYSBBMVLGUVTD-UHFFFAOYSA-N -2 3 313.269 2.057 50 0 DEAAHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]C2CCCCC2)c1 ZINC000004615072 181129942 /nfs/dbraw/zinc/12/99/42/181129942.db2.gz ZMNJFSCLVMNLSJ-UHFFFAOYSA-N -2 3 301.339 2.135 50 0 DEAAHL O=C(c1ccccc1)c1ccc2nc(S(=O)(=O)[O-])[n-]c2c1 ZINC000008701357 401755325 /nfs/dbraw/zinc/75/53/25/401755325.db2.gz UDIQSSGUXKJPOL-UHFFFAOYSA-N -2 3 302.311 2.041 50 0 DEAAHL O=C(c1ccccc1)c1ccc2[n-]c(S(=O)(=O)[O-])nc2c1 ZINC000008701357 401755327 /nfs/dbraw/zinc/75/53/27/401755327.db2.gz UDIQSSGUXKJPOL-UHFFFAOYSA-N -2 3 302.311 2.041 50 0 DEAAHL CC(C)[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1Cl ZINC000019231545 401822322 /nfs/dbraw/zinc/82/23/22/401822322.db2.gz BCASULWFHPZNBV-UHFFFAOYSA-N -2 3 312.174 2.378 50 0 DEAAHL CC(C)n1c(CCNC(=O)c2ccccc2[O-])n[n-]c1=S ZINC000078542874 401855075 /nfs/dbraw/zinc/85/50/75/401855075.db2.gz CTKDIKJEKDEPEN-UHFFFAOYSA-N -2 3 306.391 2.200 50 0 DEAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)c1 ZINC000101261242 402144300 /nfs/dbraw/zinc/14/43/00/402144300.db2.gz HTKJKSDXDYLSMD-GJZGRUSLSA-N -2 3 322.324 2.193 50 0 DEAAHL Cc1ccc(-c2nc(N)[n-]c(=O)c2CCCCC(=O)[O-])cc1 ZINC000019862337 354045318 /nfs/dbraw/zinc/04/53/18/354045318.db2.gz CZAWMUQALXEKIM-UHFFFAOYSA-N -2 3 301.346 2.125 50 0 DEAAHL CCOC(=O)c1cc(S(=O)(=O)[N-]c2ccc(C)cc2C)n[n-]1 ZINC000021096299 182265538 /nfs/dbraw/zinc/26/55/38/182265538.db2.gz FEGNUKRRXJGKFX-UHFFFAOYSA-N -2 3 323.374 2.004 50 0 DEAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1F ZINC000007401961 401739562 /nfs/dbraw/zinc/73/95/62/401739562.db2.gz QJCYUZCRSWSPNW-UHFFFAOYSA-N -2 3 313.281 2.464 50 0 DEAAHL COc1cc(/C=C/C(=O)[O-])cc(I)c1[O-] ZINC000002149637 401712117 /nfs/dbraw/zinc/71/21/17/401712117.db2.gz JQIZBHHUQWUZTA-NSCUHMNNSA-N -2 3 320.082 2.103 50 0 DEAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)c1 ZINC000101261248 402144254 /nfs/dbraw/zinc/14/42/54/402144254.db2.gz HTKJKSDXDYLSMD-HUUCEWRRSA-N -2 3 322.324 2.193 50 0 DEAAHL O=c1c2[n-][n-]n(-c3ccccc3)c=2c(=O)n1-c1cccc(F)c1 ZINC000102820801 424848153 /nfs/dbraw/zinc/84/81/53/424848153.db2.gz JLZGUCWAEPHDCQ-UONOGXRCSA-N -2 3 310.288 2.324 50 0 DEAAHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2cc(F)ccc2F)c1 ZINC000007405091 401739756 /nfs/dbraw/zinc/73/97/56/401739756.db2.gz GYCSKNJTGVXVOR-UHFFFAOYSA-N -2 3 313.281 2.464 50 0 DEAAHL COc1cc(C=O)cc(-c2cc(C=O)cc(OC)c2[O-])c1[O-] ZINC000001747302 401710527 /nfs/dbraw/zinc/71/05/27/401710527.db2.gz NSTQUZVZBUTVPY-UHFFFAOYSA-N -2 3 302.282 2.407 50 0 endogenous,in-man DEAAHL O=c1c2[n-][n-]n(-c3ccccc3)c=2c(=O)n1-c1ccc(F)cc1 ZINC000033114659 401888825 /nfs/dbraw/zinc/88/88/25/401888825.db2.gz FWMIWDYLUUNGJN-KGLIPLIRSA-N -2 3 310.288 2.324 50 0 DEAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(O)c2)cc1 ZINC000004660837 181133474 /nfs/dbraw/zinc/13/34/74/181133474.db2.gz BWGCGJXMTHGWJJ-UHFFFAOYSA-N -2 3 307.327 2.200 50 0 DEAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2F)cs1 ZINC000016623769 182054016 /nfs/dbraw/zinc/05/40/16/182054016.db2.gz XRNJCJWGRSMGJL-UHFFFAOYSA-N -2 3 301.320 2.386 50 0 DEAAHL Cc1cc(C)c2nc(Nc3nc([O-])c(C)c(=O)[n-]3)nc(C)c2c1 ZINC000008694829 401755260 /nfs/dbraw/zinc/75/52/60/401755260.db2.gz MCISVVGDYXVUIS-UHFFFAOYSA-N -2 3 311.345 2.396 50 0 DEAAHL CCc1c([O-])nc(SCC(=O)Nc2ccccc2C)[n-]c1=O ZINC000008763092 401756316 /nfs/dbraw/zinc/75/63/16/401756316.db2.gz BSRIZKSFQWQPTE-UHFFFAOYSA-N -2 3 319.386 2.077 50 0 DEAAHL CCc1cccc(C)c1NC(=O)CSc1nc([O-])cc(=O)[n-]1 ZINC000016475476 182045871 /nfs/dbraw/zinc/04/58/71/182045871.db2.gz AGOQZAKFVWTCSO-UHFFFAOYSA-N -2 3 319.386 2.077 50 0 DEAAHL COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1 ZINC000000321497 401694401 /nfs/dbraw/zinc/69/44/01/401694401.db2.gz AIUKHSIQGFTDMT-UHFFFAOYSA-N -2 3 307.327 2.194 50 0 DEAAHL O=c1nc(-c2ncc([O-])cn2)[n-]c2sc3c(c21)CCCC3 ZINC000585137415 357337967 /nfs/dbraw/zinc/33/79/67/357337967.db2.gz XUGNVIRFMLDWJT-UHFFFAOYSA-N -2 3 300.343 2.438 50 0 DEAAHL COc1cccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)c1 ZINC000023125914 182349534 /nfs/dbraw/zinc/34/95/34/182349534.db2.gz HTKJKSDXDYLSMD-LSDHHAIUSA-N -2 3 322.324 2.193 50 0 DEAAHL O=C([O-])COc1ccc(Cl)cc1C=C1SC(=O)[N-]C1=O ZINC000013914518 401805185 /nfs/dbraw/zinc/80/51/85/401805185.db2.gz SUPVGRNKPWZRPO-WTKPLQERSA-N -2 3 313.718 2.127 50 0 DEAAHL CCc1c([O-])nc(SCC(=O)Nc2ccc(C)cc2)[n-]c1=O ZINC000008576549 401753754 /nfs/dbraw/zinc/75/37/54/401753754.db2.gz DHNCPQQTFLNQCM-UHFFFAOYSA-N -2 3 319.386 2.077 50 0 DEAAHL CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccccc2F)cc1[O-] ZINC000012544762 401787424 /nfs/dbraw/zinc/78/74/24/401787424.db2.gz HHMQWKFPPKVQSJ-UHFFFAOYSA-N -2 3 324.333 2.291 50 0 DEAAHL Cn1ncnc1[N-]C(=O)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000097103414 402107663 /nfs/dbraw/zinc/10/76/63/402107663.db2.gz SKVOHBIZUURRNC-UHFFFAOYSA-N -2 3 302.121 2.472 50 0 DEAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000000238286 401692007 /nfs/dbraw/zinc/69/20/07/401692007.db2.gz MSMKGVOKGQWPCH-UHFFFAOYSA-N -2 3 307.327 2.194 50 0 DEAAHL O=c1c([O-])c(-c2ccccc2S(=O)(=O)[O-])oc2ccccc21 ZINC000002527924 401714905 /nfs/dbraw/zinc/71/49/05/401714905.db2.gz HVXHCULLHCFDAI-UHFFFAOYSA-N -2 3 318.306 2.412 50 0 DEAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc(F)c1 ZINC000004386890 181105815 /nfs/dbraw/zinc/10/58/15/181105815.db2.gz JTSAMYWLGCVAAG-UHFFFAOYSA-N -2 3 302.309 2.480 50 0 DEAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000003260041 401723454 /nfs/dbraw/zinc/72/34/54/401723454.db2.gz LZKUCYPSKRMZOU-UHFFFAOYSA-N -2 3 307.327 2.194 50 0 DEAAHL CCc1c([O-])nc(SCC(=O)c2ccc(OC)cc2)[n-]c1=O ZINC000010060476 401767906 /nfs/dbraw/zinc/76/79/06/401767906.db2.gz ISKBTGAIELBAJL-UHFFFAOYSA-N -2 3 320.370 2.022 50 0 DEAAHL O=P([O-])([O-])CCCCCCCCCCP(=O)([O-])[O-] ZINC000034227522 401892524 /nfs/dbraw/zinc/89/25/24/401892524.db2.gz AYQDAYSTSMCOCJ-UHFFFAOYSA-N -4 3 302.244 2.463 50 0 DEAAHL O=C([O-])c1ccc(CNCc2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000170612867 355990362 /nfs/dbraw/zinc/99/03/62/355990362.db2.gz AMDQTKZEHXLHQN-UHFFFAOYSA-N -2 3 302.286 2.288 50 0 DEAAHL COc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccccc4)c(=O)c2=3)c1 ZINC000101277687 402144336 /nfs/dbraw/zinc/14/43/36/402144336.db2.gz HZCDZYSJORTYCS-GJZGRUSLSA-N -2 3 322.324 2.193 50 0 DEAAHL CC(=O)c1cc([C@H]2OCc3cnc(C)c([O-])c32)c([O-])cc1O ZINC000253411312 186309774 /nfs/dbraw/zinc/30/97/74/186309774.db2.gz OLPSMOAYGQGICD-MRXNPFEDSA-N -2 3 301.298 2.329 50 0 biogenic DEAAHL CN(C)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1C(=O)[O-] ZINC000000139801 401688435 /nfs/dbraw/zinc/68/84/35/401688435.db2.gz QDSCKQILCOUBQU-UHFFFAOYSA-N -2 3 320.370 2.252 50 0 DEAAHL COc1ccc(C(=O)NC2(CC(=O)[O-])CCCCC2)c([O-])c1 ZINC000315313398 539884661 /nfs/dbraw/zinc/88/46/61/539884661.db2.gz GMTHDLWXGLHXIP-UHFFFAOYSA-N -2 3 307.346 2.308 50 0 DEAAHL Cn1c2ccccc2c([O-])c(C(=O)Nc2ccccc2[O-])c1=O ZINC000100502072 402141723 /nfs/dbraw/zinc/14/17/23/402141723.db2.gz UUWKBNGMJMASDU-UHFFFAOYSA-N -2 3 310.309 2.202 50 0 DEAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1 ZINC000101128298 402143944 /nfs/dbraw/zinc/14/39/44/402143944.db2.gz NTDTUAFZLANFCH-HUUCEWRRSA-N -2 3 306.325 2.493 50 0 DEAAHL O=C(CP(=O)([O-])[O-])Nc1nc2ccc(Cl)cc2s1 ZINC000020502712 418413365 /nfs/dbraw/zinc/41/33/65/418413365.db2.gz UJZBJCSQTYSICH-UHFFFAOYSA-N -2 3 306.667 2.066 50 0 DEAAHL CC(=O)[N-]C([N-]c1cc(C)on1)(C(F)(F)F)C(F)(F)F ZINC000000978358 278078505 /nfs/dbraw/zinc/07/85/05/278078505.db2.gz AHIHHHIJYFWSRS-UHFFFAOYSA-N -2 3 305.178 2.352 50 0 DEAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2F)ccc1F ZINC000036437611 401905610 /nfs/dbraw/zinc/90/56/10/401905610.db2.gz YBOIWPGUKLZHTJ-UHFFFAOYSA-N -2 3 313.281 2.464 50 0 DEAAHL O=C1[N-]C(=O)C(=Cc2ccc([O-])c(Br)c2)S1 ZINC000001206522 304656386 /nfs/dbraw/zinc/65/63/86/304656386.db2.gz BQYDIAPNPDEQHK-XBXARRHUSA-N -2 3 300.133 2.479 50 0 DEAAHL COc1ccc(NC(=O)c2c([O-])[n-]c3ccccc3c2=O)cc1 ZINC000000289916 401693618 /nfs/dbraw/zinc/69/36/18/401693618.db2.gz JKZDFNIUPAUZDX-UHFFFAOYSA-N -2 3 310.309 2.495 50 0 DEAAHL COc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O)ccc1O ZINC000000517261 401700033 /nfs/dbraw/zinc/70/00/33/401700033.db2.gz IZQSVPBOUDKVDZ-UHFFFAOYSA-N -2 3 316.265 2.291 50 0 in-man,metabolite DEAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(O)cc1 ZINC000020001983 401823145 /nfs/dbraw/zinc/82/31/45/401823145.db2.gz SNYZPYNGAVSYBT-UHFFFAOYSA-N -2 3 300.318 2.047 50 0 DEAAHL Cc1ccc(C(=O)NC2(C(=O)[O-])Cc3ccccc3C2)c([O-])c1 ZINC000095977021 402040614 /nfs/dbraw/zinc/04/06/14/402040614.db2.gz WAZCTAWWOLUMHT-UHFFFAOYSA-N -2 3 311.337 2.053 50 0 DEAAHL COc1nc([N-]C(=O)c2cc(-c3ccc(Cl)cc3)on2)n[n-]1 ZINC000095995384 402044921 /nfs/dbraw/zinc/04/49/21/402044921.db2.gz LBUBISAWAFMXOA-UHFFFAOYSA-N -2 3 319.708 2.374 50 0 DEAAHL O=c1c2[n-][n-]n(-c3ccccc3)c=2c(=O)n1-c1cccc(F)c1 ZINC000102820807 424848034 /nfs/dbraw/zinc/84/80/34/424848034.db2.gz JLZGUCWAEPHDCQ-KGLIPLIRSA-N -2 3 310.288 2.324 50 0 DEAAHL O=C([O-])c1ccc([O-])c(N2C(=O)Nc3ccccc3N2O)c1 ZINC000002908052 304248871 /nfs/dbraw/zinc/24/88/71/304248871.db2.gz MLWXMBUSYSRCCT-UHFFFAOYSA-N -2 3 301.258 2.253 50 0 DEAAHL COc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1 ZINC000101144784 402143791 /nfs/dbraw/zinc/14/37/91/402143791.db2.gz ORUUHMIUZYIJNC-GJZGRUSLSA-N -2 3 322.324 2.193 50 0 DEAAHL Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)[O-] ZINC000007361588 401739047 /nfs/dbraw/zinc/73/90/47/401739047.db2.gz SAPMDFMXEUCKQN-UHFFFAOYSA-N -2 3 321.354 2.259 50 0 DEAAHL Cc1ccc([O-])c(CN(C)Cc2nc(=O)c3sccc3[n-]2)n1 ZINC000097162311 402112518 /nfs/dbraw/zinc/11/25/18/402112518.db2.gz TXLSESDARMYIPV-UHFFFAOYSA-N -2 3 316.386 2.438 50 0 DEAAHL O=c1c2[n-][n-]n(-c3ccc(F)cc3)c=2c(=O)n1-c1ccccc1 ZINC000101277656 402144364 /nfs/dbraw/zinc/14/43/64/402144364.db2.gz AVMKASCZLYCTCM-KGLIPLIRSA-N -2 3 310.288 2.324 50 0 DEAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000000615198 401702192 /nfs/dbraw/zinc/70/21/92/401702192.db2.gz WCSHRBFPUWZPGT-UHFFFAOYSA-N -2 3 321.354 2.259 50 0 DEAAHL CS(=O)(=O)[N-]c1cc(NC(=O)c2ccccc2[O-])ccc1F ZINC000032909874 401885908 /nfs/dbraw/zinc/88/59/08/401885908.db2.gz FLDORIPJKUQJPX-UHFFFAOYSA-N -2 3 324.333 2.155 50 0 DEAAHL COc1ccc(CN2CCCC[C@H]2CC(=O)[O-])cc1C(=O)[O-] ZINC000216296040 402288496 /nfs/dbraw/zinc/28/84/96/402288496.db2.gz MTOBMEHTZCZJOH-LBPRGKRZSA-N -2 3 307.346 2.223 50 0 DEAAHL COc1ccccc1C(c1c(C)[n-][nH]c1=O)c1c(C)[n-][nH]c1=O ZINC000004115328 181075309 /nfs/dbraw/zinc/07/53/09/181075309.db2.gz GXXCKUUSSVMWIZ-UHFFFAOYSA-N -2 3 314.345 2.350 50 0 DEAAHL CCOC(=O)c1cc(S(=O)(=O)[N-]c2c(C)cccc2C)n[n-]1 ZINC000021096309 182265448 /nfs/dbraw/zinc/26/54/48/182265448.db2.gz DVKLWBGFNAAXHS-UHFFFAOYSA-N -2 3 323.374 2.004 50 0 DEAAHL [O-]c1c(Br)cc(Br)cc1-c1nn[n-]n1 ZINC000002738932 401717724 /nfs/dbraw/zinc/71/77/24/401717724.db2.gz WCEUPQFOBZQXRC-UHFFFAOYSA-N 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Cc1ccc([N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000002685261 401716438 /nfs/dbraw/zinc/71/64/38/401716438.db2.gz VRDPYHDVZAMINE-UHFFFAOYSA-N -2 3 307.327 2.200 50 0 DEAAHL O=c1c2[n-][n-]n(-c3ccc(F)cc3)c=2c(=O)n1-c1ccccc1 ZINC000101277654 402144339 /nfs/dbraw/zinc/14/43/39/402144339.db2.gz AVMKASCZLYCTCM-KBPBESRZSA-N -2 3 310.288 2.324 50 0 DEAAHL O=c1[n-]c(=S)n(C2CC2)c([O-])c1[C@H]1NCCc2ccccc21 ZINC000005025589 181192417 /nfs/dbraw/zinc/19/24/17/181192417.db2.gz LQALDRMCWZWTAE-ZDUSSCGKSA-N -2 3 315.398 2.181 50 0 DEAAHL Cc1c(CC(=O)NC2CCCC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000005345259 181232114 /nfs/dbraw/zinc/23/21/14/181232114.db2.gz LANMWTNQJYOLMG-UHFFFAOYSA-N -2 3 317.341 2.114 50 0 DEAAHL Cc1ncc(S(=O)(=O)[N-][C@@H](CC(=O)[O-])CC(C)(C)C)s1 ZINC000230099891 402347338 /nfs/dbraw/zinc/34/73/38/402347338.db2.gz VRXBMYYTBOXXFM-VIFPVBQESA-N -2 3 320.436 2.009 50 0 DEAAHL Cc1ncc(S(=O)(=O)[N-][C@H](CC(=O)[O-])CC(C)(C)C)s1 ZINC000230099897 402347552 /nfs/dbraw/zinc/34/75/52/402347552.db2.gz VRXBMYYTBOXXFM-SECBINFHSA-N -2 3 320.436 2.009 50 0 DEAAHL