smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(Cc2cc(F)ccc2[S-])CC1 ZINC000095738818 185023894 /nfs/dbraw/zinc/02/38/94/185023894.db2.gz GTJJNDABEXOLPH-UHFFFAOYSA-N -1 3 254.374 2.252 40 0 CEABHM CC(=O)[C@H]1CC(=O)c2c([O-])ccc(Br)c2C1 ZINC000044137291 362150137 /nfs/dbraw/zinc/15/01/37/362150137.db2.gz IUJXLOWSXNDTKO-SSDOTTSWSA-N -1 3 283.121 2.489 40 0 CEABHM O=C(c1nc2ccccc2[n-]1)[C@@H](O)c1nc2ccccc2[nH]1 ZINC000207701162 344529258 /nfs/dbraw/zinc/52/92/58/344529258.db2.gz JULGGXQUFYGQEY-CYBMUJFWSA-N -1 3 292.298 2.356 40 0 CEABHM O=C([O-])[C@@H](COCc1ccccc1)NCc1ccccc1 ZINC000224556104 539421714 /nfs/dbraw/zinc/42/17/14/539421714.db2.gz FVRIECPGKNPENC-MRXNPFEDSA-N -1 3 285.343 2.446 40 0 CEABHM CCOC(=O)[C@H]1CCCN(C(=S)c2ccccc2[O-])C1 ZINC000001442030 361206435 /nfs/dbraw/zinc/20/64/35/361206435.db2.gz TVDLXPIQVOPWCD-NSHDSACASA-N -1 3 293.388 2.343 40 0 CEABHM CSc1nnc(NC(=S)Nc2ccccc2)[n-]1 ZINC000016248693 361485722 /nfs/dbraw/zinc/48/57/22/361485722.db2.gz FFFFZFCGEYKZFQ-UHFFFAOYSA-N -1 3 265.367 2.336 40 0 CEABHM CSc1n[n-]c(NC(=S)Nc2ccccc2)n1 ZINC000016248693 361485727 /nfs/dbraw/zinc/48/57/27/361485727.db2.gz FFFFZFCGEYKZFQ-UHFFFAOYSA-N -1 3 265.367 2.336 40 0 CEABHM CSc1nc(NC(=S)Nc2ccccc2)n[n-]1 ZINC000016248693 361485728 /nfs/dbraw/zinc/48/57/28/361485728.db2.gz FFFFZFCGEYKZFQ-UHFFFAOYSA-N -1 3 265.367 2.336 40 0 CEABHM Nc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)c([O-])c1 ZINC000030714914 361700783 /nfs/dbraw/zinc/70/07/83/361700783.db2.gz XMIBWVYZTGKNRZ-UHFFFAOYSA-N -1 3 293.286 2.363 40 0 CEABHM C[C@@H]1CO[C@@]2(C1)CCCN(C(=O)c1ccc([O-])cc1)C2 ZINC000096221973 364414208 /nfs/dbraw/zinc/41/42/08/364414208.db2.gz WMSBCTYAYSUZRE-BLLLJJGKSA-N -1 3 275.348 2.423 40 0 CEABHM CN1C(=O)/C(=C/c2cc(Cl)ccc2[O-])N(C)C1=S ZINC000409038797 375518403 /nfs/dbraw/zinc/51/84/03/375518403.db2.gz PKNFYUWBEYGAMP-TWGQIWQCSA-N -1 3 282.752 2.075 40 0 CEABHM CN(CCO)Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000257218721 190014012 /nfs/dbraw/zinc/01/40/12/190014012.db2.gz DEFJMXMOVFNJJK-UHFFFAOYSA-N -1 3 285.343 2.476 40 0 CEABHM Nc1nc(Nc2ccc(Cl)c(Cl)c2)cc(=O)[n-]1 ZINC000008616945 170342958 /nfs/dbraw/zinc/34/29/58/170342958.db2.gz SQFJVHBOGMKABU-UHFFFAOYSA-N -1 3 271.107 2.403 40 0 CEABHM Cc1cc(=O)[n-]c(CNC(=O)c2ccc3ccccc3c2)n1 ZINC000008653219 170343883 /nfs/dbraw/zinc/34/38/83/170343883.db2.gz VUMOBSVPXYVXKX-UHFFFAOYSA-N -1 3 293.326 2.162 40 0 CEABHM Cc1cc(C)nc([N-]c2cncc([C@@H]3CCCN3C)n2)n1 ZINC000072376199 176385245 /nfs/dbraw/zinc/38/52/45/176385245.db2.gz BVORFYARVWWPOR-ZDUSSCGKSA-N -1 3 284.367 2.394 40 0 CEABHM O=c1[n-]nc(C(F)(F)F)c2cn(-c3ccccc3)nc21 ZINC000256049367 280388195 /nfs/dbraw/zinc/38/81/95/280388195.db2.gz ZODAVXSWRQHWQH-UHFFFAOYSA-N -1 3 280.209 2.128 40 0 CEABHM Nc1c([O-])c(I)ccc1Cl ZINC000098211103 295346754 /nfs/dbraw/zinc/34/67/54/295346754.db2.gz NWEVPANPCCQPBA-UHFFFAOYSA-N -1 3 269.469 2.232 40 0 CEABHM [O-]c1cccnc1NC(=S)NC1CCCCC1 ZINC000196721613 518203722 /nfs/dbraw/zinc/20/37/22/518203722.db2.gz LKBRFFFUOZVVTH-UHFFFAOYSA-N -1 3 251.355 2.406 40 0 CEABHM O=C([O-])[C@@H]1CCN(Cc2ccccc2Br)C1 ZINC000062134459 362712187 /nfs/dbraw/zinc/71/21/87/362712187.db2.gz KISVAKCPAFAZPV-SNVBAGLBSA-N -1 3 284.153 2.356 40 0 CEABHM Cc1ccc(C[C@@]2(c3ccccc3)NC(=O)[N-]C2=O)cc1 ZINC000001682383 361216978 /nfs/dbraw/zinc/21/69/78/361216978.db2.gz QQSBKOAFYCBGFA-KRWDZBQOSA-N -1 3 280.327 2.272 40 0 CEABHM O=C(C1CC1)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000004009286 361296409 /nfs/dbraw/zinc/29/64/09/361296409.db2.gz VSJSDYUONJBFKG-LDYMZIIASA-N -1 3 276.258 2.036 40 0 CEABHM CC(C)c1cc([C@H]2CCCN2CCC(=O)[O-])on1 ZINC000012398679 361382525 /nfs/dbraw/zinc/38/25/25/361382525.db2.gz GELYINTWNCRJJT-LLVKDONJSA-N -1 3 252.314 2.410 40 0 CEABHM O=C1O[C@H](c2ccc(O)cc2)Cc2cc([O-])cc(O)c21 ZINC000014766769 361459856 /nfs/dbraw/zinc/45/98/56/361459856.db2.gz WMAITHDYVBQITD-ZDUSSCGKSA-N -1 3 272.256 2.258 40 0 biogenic,in-vitro CEABHM Cc1nc([C@@H]2CCCN2C(=O)C2CCCC2)[n-]c(=O)c1C ZINC000019555435 361543792 /nfs/dbraw/zinc/54/37/92/361543792.db2.gz KCVIPSNPSUVTOI-ZDUSSCGKSA-N -1 3 289.379 2.240 40 0 CEABHM CCc1cccc(C)c1NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937404 361568294 /nfs/dbraw/zinc/56/82/94/361568294.db2.gz ZOMZFBOPMXLBMY-UHFFFAOYSA-N -1 3 299.374 2.439 40 0 CEABHM O=C([O-])c1ccccc1-c1ccc(CN2CC[C@H](O)C2)cn1 ZINC000257292138 190027965 /nfs/dbraw/zinc/02/79/65/190027965.db2.gz QKDJYDKOJZDZKJ-ZDUSSCGKSA-N -1 3 298.342 2.013 40 0 CEABHM COCCOc1c2cccc(C)c2oc1C(=O)[O-] ZINC000096510819 394693995 /nfs/dbraw/zinc/69/39/95/394693995.db2.gz VIKUSHFZRCSZQU-UHFFFAOYSA-N -1 3 250.250 2.465 40 0 CEABHM COc1cccc([C@@H](C(=O)[O-])N2CCCCC2)c1OC ZINC000037362100 173151637 /nfs/dbraw/zinc/15/16/37/173151637.db2.gz YCNNCYAIVZGSGF-ZDUSSCGKSA-N -1 3 279.336 2.315 40 0 CEABHM O=C1Nc2ccccc2[C@H]1c1[nH]c2ccccc2c1[O-] ZINC000149044047 344414277 /nfs/dbraw/zinc/41/42/77/344414277.db2.gz FAMZQZIPFAFGQF-UONOGXRCSA-N -1 3 264.284 2.399 40 0 CEABHM O=C([O-])c1ccc2ccc(N3CCN(CC4CC4)CC3)n2c1 ZINC000110067750 186283797 /nfs/dbraw/zinc/28/37/97/186283797.db2.gz JNVNBAHEIXHNOU-UHFFFAOYSA-N -1 3 299.374 2.170 40 0 CEABHM COC(=O)c1cccc(-c2ccc3c(c2)C(=O)C(=O)[N-]3)c1 ZINC000016946279 361500280 /nfs/dbraw/zinc/50/02/80/361500280.db2.gz XIDUPQCAYUAZPH-UHFFFAOYSA-N -1 3 281.267 2.275 40 0 CEABHM CCOC(=O)c1c(C)nc(-c2cccs2)n1[O-] ZINC000259400505 371624396 /nfs/dbraw/zinc/62/43/96/371624396.db2.gz JUBPQCFGOSZRLV-UHFFFAOYSA-N -1 3 252.295 2.334 40 0 CEABHM O=C([O-])[C@H]1CCCCN1Cc1cccc2c1OCCCO2 ZINC000263403435 304180135 /nfs/dbraw/zinc/18/01/35/304180135.db2.gz IWTMRDAZBLRWDP-CYBMUJFWSA-N -1 3 291.347 2.287 40 0 CEABHM CCOC(=O)Cc1n[n-]c(COc2cc(C)ccc2C)n1 ZINC000040175843 394499120 /nfs/dbraw/zinc/49/91/20/394499120.db2.gz CJDFPCJBIKRIBF-UHFFFAOYSA-N -1 3 289.335 2.106 40 0 CEABHM CCOC(=O)Cc1nnc(COc2cc(C)ccc2C)[n-]1 ZINC000040175843 394499123 /nfs/dbraw/zinc/49/91/23/394499123.db2.gz CJDFPCJBIKRIBF-UHFFFAOYSA-N -1 3 289.335 2.106 40 0 CEABHM CCOC(=O)Cc1nc(COc2cc(C)ccc2C)n[n-]1 ZINC000040175843 394499127 /nfs/dbraw/zinc/49/91/27/394499127.db2.gz CJDFPCJBIKRIBF-UHFFFAOYSA-N -1 3 289.335 2.106 40 0 CEABHM N[C@@H](C(=O)[O-])c1ccccc1OCc1ccccc1 ZINC000003676813 169907438 /nfs/dbraw/zinc/90/74/38/169907438.db2.gz FKCBUZUFGCGFNU-CQSZACIVSA-N -1 3 257.289 2.350 40 0 CEABHM O=c1[nH]c(C=Cc2cccc(Cl)c2)nc2[n-]ncc21 ZINC000006863005 170250547 /nfs/dbraw/zinc/25/05/47/170250547.db2.gz MSCBCWYWSPKIBO-SNAWJCMRSA-N -1 3 272.695 2.470 40 0 CEABHM CC1CCN(C(=O)c2c[n-]c3ccccc3c2=O)CC1 ZINC000021657846 171318132 /nfs/dbraw/zinc/31/81/32/171318132.db2.gz NLMSAVYMIBXYIM-UHFFFAOYSA-N -1 3 270.332 2.400 40 0 CEABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)C(C)C)c2)n1 ZINC000047318309 362203331 /nfs/dbraw/zinc/20/33/31/362203331.db2.gz WFEGQEUNMGOATI-UHFFFAOYSA-N -1 3 271.320 2.340 40 0 CEABHM CCOc1ccc(F)cc1S(=O)(=O)[N-]C(C)(C)C ZINC000011614009 361360856 /nfs/dbraw/zinc/36/08/56/361360856.db2.gz BNSDTSHCORCAAJ-UHFFFAOYSA-N -1 3 275.345 2.301 40 0 CEABHM COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1N ZINC000020005847 361572999 /nfs/dbraw/zinc/57/29/99/361572999.db2.gz XETWCHJMVSCTEN-UHFFFAOYSA-N -1 3 278.333 2.078 40 0 CEABHM Cc1nc([N-]c2nncs2)cc([C@H]2CCCCN2)n1 ZINC000257241303 190018613 /nfs/dbraw/zinc/01/86/13/190018613.db2.gz HXOHLSLHHMPEPD-SECBINFHSA-N -1 3 276.369 2.195 40 0 CEABHM Cc1nc(-c2cncc(C(=O)[O-])c2)cc([C@H]2CCCN2C)n1 ZINC000257299708 190030028 /nfs/dbraw/zinc/03/00/28/190030028.db2.gz RRDLQNAWUYKVST-OAHLLOKOSA-N -1 3 298.346 2.312 40 0 CEABHM O=c1[n-]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCNC2 ZINC000072221331 285193581 /nfs/dbraw/zinc/19/35/81/285193581.db2.gz CVJCLRKSXWCYRA-UHFFFAOYSA-N -1 3 295.264 2.101 40 0 CEABHM COC(=O)N1NC2=C(CCC[C@H]2C)[C@]1([O-])C(F)(F)F ZINC000409178800 395302930 /nfs/dbraw/zinc/30/29/30/395302930.db2.gz NLSJETXDDFKLNV-FWWHASMVSA-N -1 3 280.246 2.112 40 0 CEABHM COc1ccc(CN2CCC[C@H](C(=O)[O-])C2)cc1F ZINC000033659257 171816901 /nfs/dbraw/zinc/81/69/01/171816901.db2.gz URQHVFDVHALIFZ-NSHDSACASA-N -1 3 267.300 2.131 40 0 CEABHM C[C@@]1(c2ccc3c(c2)Cc2ccccc2-3)NC(=O)[N-]C1=O ZINC000002035908 279175392 /nfs/dbraw/zinc/17/53/92/279175392.db2.gz GZSLIOIRZPEVFO-KRWDZBQOSA-N -1 3 278.311 2.312 40 0 CEABHM CCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)CC)N1 ZINC000408738447 567860962 /nfs/dbraw/zinc/86/09/62/567860962.db2.gz KUMXKULNUBSMNB-VIFPVBQESA-N -1 3 252.236 2.036 40 0 CEABHM O=C(Cn1c2ccccc2c2c1CCC2)[N-]C1=NCCS1 ZINC000036708641 361851365 /nfs/dbraw/zinc/85/13/65/361851365.db2.gz SRXKROJELABPAA-UHFFFAOYSA-N -1 3 299.399 2.349 40 0 CEABHM CN1C[C@@H](c2cccc(Br)c2)[C@H](C(=O)[O-])C1 ZINC000096976555 185144531 /nfs/dbraw/zinc/14/45/31/185144531.db2.gz UTCGRNYMJJATPH-WDEREUQCSA-N -1 3 284.153 2.179 40 0 CEABHM COc1ccc(Br)cc1CN[C@H](C)C(=O)[O-] ZINC000049355781 362355422 /nfs/dbraw/zinc/35/54/22/362355422.db2.gz GNCIKVWEIUYCDN-SSDOTTSWSA-N -1 3 288.141 2.020 40 0 CEABHM CCCCOc1ccccc1-c1nnc2[n-]c(=O)c(C)nn21 ZINC000068562027 362942858 /nfs/dbraw/zinc/94/28/58/362942858.db2.gz OSFIFKCIZNMADK-UHFFFAOYSA-N -1 3 299.334 2.379 40 0 CEABHM CCc1c(Nc2ccccc2Cl)nc(N)[n-]c1=O ZINC000016990609 361501555 /nfs/dbraw/zinc/50/15/55/361501555.db2.gz NNNAJUCDJFYYKF-UHFFFAOYSA-N -1 3 264.716 2.312 40 0 CEABHM Cc1cc(=O)[n-]c2oc(-c3ccccc3)cc(=O)c12 ZINC000017429720 361509686 /nfs/dbraw/zinc/50/96/86/361509686.db2.gz BIRQJMIIVPRXRX-UHFFFAOYSA-N -1 3 253.257 2.457 40 0 CEABHM O=Cc1ccc(Sc2n[n-]c(-c3ccncc3)n2)o1 ZINC000408558647 375512886 /nfs/dbraw/zinc/51/28/86/375512886.db2.gz VBTGTGXRPTZVTG-UHFFFAOYSA-N -1 3 272.289 2.423 40 0 CEABHM N=C1NC(=O)/C(=C\c2cc(Br)ccc2[O-])S1 ZINC000005344207 394458092 /nfs/dbraw/zinc/45/80/92/394458092.db2.gz BGZFBIBXQXSCGW-XBXARRHUSA-N -1 3 299.149 2.293 40 0 CEABHM O=C([O-])CN1CCc2ccccc2[C@H]1c1ccncc1 ZINC000013205371 394463273 /nfs/dbraw/zinc/46/32/73/394463273.db2.gz JETLFCDYFDODBD-MRXNPFEDSA-N -1 3 268.316 2.114 40 0 CEABHM CCCC[C@H](CC)Cc1c(O)[nH]c(=S)[n-]c1=O ZINC000005554493 170113008 /nfs/dbraw/zinc/11/30/08/170113008.db2.gz ZFHYAZMMRMPCGH-QMMMGPOBSA-N -1 3 256.371 2.151 40 0 CEABHM CN(C)c1ccc([N-]S(=O)(=O)c2cccc(N)c2)cc1 ZINC000005582468 170116344 /nfs/dbraw/zinc/11/63/44/170116344.db2.gz JLNBBMPJDYVFSJ-UHFFFAOYSA-N -1 3 291.376 2.136 40 0 CEABHM Cc1noc(C)c1S(=O)(=O)[N-]c1c(F)cccc1F ZINC000007405406 170283253 /nfs/dbraw/zinc/28/32/53/170283253.db2.gz DGSSJXXRRCTTFO-UHFFFAOYSA-N -1 3 288.275 2.370 40 0 CEABHM Cc1nc2c(c(=O)[n-]1)CN(Cc1c[nH]c3ccccc13)CC2 ZINC000072389560 176393872 /nfs/dbraw/zinc/39/38/72/176393872.db2.gz KBXIYVGKTBFGNP-UHFFFAOYSA-N -1 3 294.358 2.118 40 0 CEABHM O=S1(=O)N=C(Cl)[N-]c2cc(Cl)c(F)cc21 ZINC000095096717 280352080 /nfs/dbraw/zinc/35/20/80/280352080.db2.gz NJVYMDVTSZHTHB-UHFFFAOYSA-N -1 3 269.084 2.188 40 0 CEABHM Cc1cc(=O)[n-]c([C@]2(C)CCCN2C(=O)c2ccccn2)n1 ZINC000257240908 301375302 /nfs/dbraw/zinc/37/53/02/301375302.db2.gz HVRAEZIQSOTNAF-INIZCTEOSA-N -1 3 298.346 2.037 40 0 CEABHM CCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)CC)N1 ZINC000408738041 567861181 /nfs/dbraw/zinc/86/11/81/567861181.db2.gz IFUXUZRBPXHXAE-SNVBAGLBSA-N -1 3 266.263 2.426 40 0 CEABHM O=C([O-])[C@@H]1CCN(Cc2cccc(Br)c2)C1 ZINC000062134305 362712376 /nfs/dbraw/zinc/71/23/76/362712376.db2.gz FVBBBPPRWOAVNV-SNVBAGLBSA-N -1 3 284.153 2.356 40 0 CEABHM CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000000897013 283192596 /nfs/dbraw/zinc/19/25/96/283192596.db2.gz ZAGRKAFMISFKIO-IINYFYTJSA-N -1 3 268.316 2.122 40 0 in-vitro CEABHM Cc1c([O-])nc(-c2cccc(Br)c2)oc1=O ZINC000016265017 361485899 /nfs/dbraw/zinc/48/58/99/361485899.db2.gz LBTGIUKUPATKOB-UHFFFAOYSA-N -1 3 282.093 2.478 40 0 CEABHM Cc1nc([C@H]2CCCN2C(=O)C2CCCC2)[n-]c(=O)c1C ZINC000019555438 361543372 /nfs/dbraw/zinc/54/33/72/361543372.db2.gz KCVIPSNPSUVTOI-CYBMUJFWSA-N -1 3 289.379 2.240 40 0 CEABHM Cc1nc2c(c(=O)[n-]1)CCN(CC1CCCCC1)C2 ZINC000019576573 394468455 /nfs/dbraw/zinc/46/84/55/394468455.db2.gz KACCRSKZQOGAEM-UHFFFAOYSA-N -1 3 261.369 2.429 40 0 CEABHM COC(=O)N1NC2=C(C[C@@H](C)CC2)[C@]1([O-])C(F)(F)F ZINC000409062223 395303106 /nfs/dbraw/zinc/30/31/06/395303106.db2.gz QDIRHUVOTWGEMH-BYULHYEWSA-N -1 3 280.246 2.112 40 0 CEABHM O=C(c1c(O)cc([O-])cc1O)[C@@H]1Cc2ccccc21 ZINC000005886609 170150181 /nfs/dbraw/zinc/15/01/81/170150181.db2.gz WWFNRAGJQWORDQ-LLVKDONJSA-N -1 3 256.257 2.326 40 0 CEABHM N[C@]1(C(=O)[O-])CC12c1ccccc1-c1ccccc12 ZINC000256050676 344647289 /nfs/dbraw/zinc/64/72/89/344647289.db2.gz GCHLYIPFDNKZIA-INIZCTEOSA-N -1 3 251.285 2.139 40 0 CEABHM O=C([O-])CNCc1ccccc1OCc1ccccc1 ZINC000062717905 362720983 /nfs/dbraw/zinc/72/09/83/362720983.db2.gz HHMNAZNAVSHLGI-UHFFFAOYSA-N -1 3 271.316 2.440 40 0 CEABHM COc1ccc(CN2CCC[C@H](C(=O)[O-])C2)c(OC)c1 ZINC000003749321 361290558 /nfs/dbraw/zinc/29/05/58/361290558.db2.gz DTBAUZPHOYRGMG-LBPRGKRZSA-N -1 3 279.336 2.000 40 0 CEABHM O=C([O-])[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F ZINC000100358193 364544905 /nfs/dbraw/zinc/54/49/05/364544905.db2.gz DHLFXWLJSRPJNR-MNOVXSKESA-N -1 3 273.254 2.382 40 0 CEABHM CCNCc1cc(Br)ccc1OCC(=O)[O-] ZINC000062717106 394571302 /nfs/dbraw/zinc/57/13/02/394571302.db2.gz XKELGRCMPSHPDG-UHFFFAOYSA-N -1 3 288.141 2.022 40 0 CEABHM Cc1ccc(NCOc2nc([O-])cs2)cc1C ZINC000005740471 170135906 /nfs/dbraw/zinc/13/59/06/170135906.db2.gz JZGLMEGGSFTLJR-UHFFFAOYSA-N -1 3 250.323 2.319 40 0 CEABHM N[C@H](C(=O)[O-])c1cc(Cl)cc(C(F)(F)F)c1 ZINC000072196708 176338746 /nfs/dbraw/zinc/33/87/46/176338746.db2.gz ZGXMPVZRXMKVHA-ZETCQYMHSA-N -1 3 253.607 2.443 40 0 CEABHM CN1CCC(c2nccnc2[N-]c2nccs2)CC1 ZINC000072364727 176379329 /nfs/dbraw/zinc/37/93/29/176379329.db2.gz ZQCFAJWWTOQYHV-UHFFFAOYSA-N -1 3 275.381 2.486 40 0 CEABHM CCN1CCC[C@@H](c2nc(C)c(C(=O)[O-])s2)C1 ZINC000328579724 538783705 /nfs/dbraw/zinc/78/37/05/538783705.db2.gz YKXUDETXOWIYJU-SECBINFHSA-N -1 3 254.355 2.349 40 0 CEABHM COc1ccc(Br)cc1CN[C@@H](C)C(=O)[O-] ZINC000049355776 362355338 /nfs/dbraw/zinc/35/53/38/362355338.db2.gz GNCIKVWEIUYCDN-ZETCQYMHSA-N -1 3 288.141 2.020 40 0 CEABHM 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254.286 2.009 40 0 CEABHM CCS(=O)(=O)c1c[n-]nc1-c1ccc(F)cc1 ZINC000096510076 344240091 /nfs/dbraw/zinc/24/00/91/344240091.db2.gz HWVXNTBCVHEDGG-UHFFFAOYSA-N -1 3 254.286 2.009 40 0 CEABHM CCOC(=O)c1[n-]c(=O)c(Br)cc1C ZINC000259947217 344651400 /nfs/dbraw/zinc/65/14/00/344651400.db2.gz YQXGIJOPAJQRQC-UHFFFAOYSA-N -1 3 260.087 2.035 40 0 CEABHM CCOc1ccccc1CN[C@H](CCSC)C(=O)[O-] ZINC000062717922 362720902 /nfs/dbraw/zinc/72/09/02/362720902.db2.gz HZMWTXNLOQGQSV-GFCCVEGCSA-N -1 3 283.393 2.381 40 0 CEABHM Cc1ccc(C[C@]2(c3ccccc3)NC(=O)[N-]C2=O)cc1 ZINC000002044483 361226191 /nfs/dbraw/zinc/22/61/91/361226191.db2.gz QQSBKOAFYCBGFA-QGZVFWFLSA-N -1 3 280.327 2.272 40 0 CEABHM O=C([O-])[C@H](CC(=O)c1cccs1)N1CCCCC1 ZINC000082317767 363764135 /nfs/dbraw/zinc/76/41/35/363764135.db2.gz POHUMPCXYFXEPC-JTQLQIEISA-N -1 3 267.350 2.260 40 0 CEABHM O=S(=O)(Cc1ccccc1)[N-]c1ccccc1O ZINC000019681010 361547247 /nfs/dbraw/zinc/54/72/47/361547247.db2.gz YSCGURTUFXOHDG-UHFFFAOYSA-N -1 3 263.318 2.334 40 0 CEABHM Cc1cccc(C)c1NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937403 361569170 /nfs/dbraw/zinc/56/91/70/361569170.db2.gz JUULQYLNTVKYSZ-UHFFFAOYSA-N -1 3 285.347 2.185 40 0 CEABHM COc1cccc(CNC(C)(C)C)c1OCC(=O)[O-] ZINC000062716926 256721917 /nfs/dbraw/zinc/72/19/17/256721917.db2.gz ZXXSEADLNOPNRS-UHFFFAOYSA-N -1 3 267.325 2.047 40 0 CEABHM CC(=O)[N-]n1c(C)nc2c(Cl)cc(Cl)cc2c1=O ZINC000001958177 394452504 /nfs/dbraw/zinc/45/25/04/394452504.db2.gz NHLPVRDNWJZHMB-UHFFFAOYSA-N -1 3 286.118 2.102 40 0 CEABHM N[C@@H](C(=O)[O-])c1cc(Cl)cc(C(F)(F)F)c1 ZINC000199809835 400297633 /nfs/dbraw/zinc/29/76/33/400297633.db2.gz ZGXMPVZRXMKVHA-SSDOTTSWSA-N -1 3 253.607 2.443 40 0 CEABHM COc1cc([O-])cc(I)c1 ZINC000079019689 286239119 /nfs/dbraw/zinc/23/91/19/286239119.db2.gz BQTFENWNALFGJM-UHFFFAOYSA-N -1 3 250.035 2.005 40 0 CEABHM CN(C)[C@@H](C(=O)[O-])c1ccc(F)c(Br)c1 ZINC000037358302 173148153 /nfs/dbraw/zinc/14/81/53/173148153.db2.gz DXVHQPPHQNRLSW-SECBINFHSA-N -1 3 276.105 2.276 40 0 CEABHM COC(=O)C(=C(C)[O-])c1ccccc1Br ZINC000071609618 176231043 /nfs/dbraw/zinc/23/10/43/176231043.db2.gz KWNLLHXMARGDDM-SNVBAGLBSA-N -1 3 271.110 2.295 40 0 CEABHM Cc1nc2c(c(=O)[n-]1)CCN(Cc1ccc(F)cc1)C2 ZINC000072373470 176384824 /nfs/dbraw/zinc/38/48/24/176384824.db2.gz YRDQPLWLJHAYMO-UHFFFAOYSA-N -1 3 273.311 2.188 40 0 CEABHM CN1CCC[C@H](Cn2c(=O)c3ccccc3[n-]c2=S)C1 ZINC000009876570 277074073 /nfs/dbraw/zinc/07/40/73/277074073.db2.gz QKSSWUPLNHXNGD-NSHDSACASA-N -1 3 289.404 2.401 40 0 CEABHM CN1C[C@@H](c2c(F)cccc2Cl)[C@H](C(=O)[O-])C1 ZINC000217665676 333122609 /nfs/dbraw/zinc/12/26/09/333122609.db2.gz IJRCMOOWXNKTGJ-HTQZYQBOSA-N -1 3 257.692 2.209 40 0 CEABHM COCCN1CCC[C@H]1c1cc(CCC(=O)[O-])cc(C)n1 ZINC000072366994 363131158 /nfs/dbraw/zinc/13/11/58/363131158.db2.gz YXAIGKZPWFYITH-HNNXBMFYSA-N -1 3 292.379 2.191 40 0 CEABHM CCOC(=O)N1C(=O)[N-]C(=O)[C@@H]1c1ccc(Cl)cc1 ZINC000001674518 361216654 /nfs/dbraw/zinc/21/66/54/361216654.db2.gz GBKPDADCBHOMSY-VIFPVBQESA-N -1 3 282.683 2.089 40 0 CEABHM COc1ccc(CN2CCC[C@@H](C(=O)[O-])C2)cc1OC ZINC000003749327 361289917 /nfs/dbraw/zinc/28/99/17/361289917.db2.gz MSNNPZAQBNVZLL-GFCCVEGCSA-N -1 3 279.336 2.000 40 0 CEABHM CC(C)Cn1nccc1[C@H]1CCCN1CCC(=O)[O-] ZINC000012398691 361383055 /nfs/dbraw/zinc/38/30/55/361383055.db2.gz PVANVPLZUBZGAF-GFCCVEGCSA-N -1 3 265.357 2.151 40 0 CEABHM CCCCCC[C@@]1(c2ccccn2)NC(=O)[N-]C1=O ZINC000013208983 361423110 /nfs/dbraw/zinc/42/31/10/361423110.db2.gz OAMZLAJXWKIDPH-AWEZNQCLSA-N -1 3 261.325 2.087 40 0 CEABHM COC(=O)C(=O)C1=C([O-])c2c(ccc3ccccc32)CC1 ZINC000100388207 364545855 /nfs/dbraw/zinc/54/58/55/364545855.db2.gz LQTAXEVLHRVNJC-CYBMUJFWSA-N -1 3 282.295 2.327 40 0 CEABHM CNCc1cc(Cl)cc(Cl)c1OCC(=O)[O-] ZINC000062716993 394570608 /nfs/dbraw/zinc/57/06/08/394570608.db2.gz UKCBNHXNXADMIK-UHFFFAOYSA-N -1 3 264.108 2.176 40 0 CEABHM O=C1[N-]C(=O)[C@](c2ccccc2)(C2=CCCCC2)N1 ZINC000004748489 170011047 /nfs/dbraw/zinc/01/10/47/170011047.db2.gz XQASMPJEJLTADZ-HNNXBMFYSA-N -1 3 256.305 2.222 40 0 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CEABHM Cc1ccsc1CN1CCc2c(nc(C)[n-]c2=O)C1 ZINC000072373673 176385316 /nfs/dbraw/zinc/38/53/16/176385316.db2.gz HBPREOSLYLVJHD-UHFFFAOYSA-N -1 3 275.377 2.419 40 0 CEABHM C[C@H]1C=CC[C@H]2C(=O)N(c3ccccc3[O-])C(=O)[C@@H]21 ZINC000018155537 290317244 /nfs/dbraw/zinc/31/72/44/290317244.db2.gz YKRBFAVHRDVITF-OPQQBVKSSA-N -1 3 257.289 2.094 40 0 CEABHM Nc1ccc2c3nn(-c4ccccc4)c(=O)c-3c[n-]c2c1 ZINC000013859552 295360426 /nfs/dbraw/zinc/36/04/26/295360426.db2.gz CODKDBIZLHPTSN-UHFFFAOYSA-N -1 3 276.299 2.449 40 0 CEABHM O=C(Nc1cccnc1)c1c[n-]c2c(F)cccc2c1=O ZINC000041055647 362015574 /nfs/dbraw/zinc/01/55/74/362015574.db2.gz XMMHCAYNYGYWCD-UHFFFAOYSA-N -1 3 283.262 2.315 40 0 CEABHM O=C(Nc1cccnc1)c1cnc2c(F)cccc2c1[O-] ZINC000041055647 362015576 /nfs/dbraw/zinc/01/55/76/362015576.db2.gz XMMHCAYNYGYWCD-UHFFFAOYSA-N -1 3 283.262 2.315 40 0 CEABHM O=C1Nc2ccccc2[C@@H]1c1[nH]c2ccccc2c1[O-] ZINC000149043420 344414558 /nfs/dbraw/zinc/41/45/58/344414558.db2.gz FAMZQZIPFAFGQF-KGLIPLIRSA-N -1 3 264.284 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CCOc1ccccc1CN[C@@H](CCSC)C(=O)[O-] ZINC000062717921 362721417 /nfs/dbraw/zinc/72/14/17/362721417.db2.gz HZMWTXNLOQGQSV-LBPRGKRZSA-N -1 3 283.393 2.381 40 0 CEABHM N[C@H](C(=O)[O-])c1ccccc1OCc1ccccc1 ZINC000002582463 540170296 /nfs/dbraw/zinc/17/02/96/540170296.db2.gz FKCBUZUFGCGFNU-AWEZNQCLSA-N -1 3 257.289 2.350 40 0 CEABHM O=C1[N-]C(=O)[C@@](c2ccccc2)(C2=CCCCC2)N1 ZINC000001661092 361215218 /nfs/dbraw/zinc/21/52/18/361215218.db2.gz XQASMPJEJLTADZ-OAHLLOKOSA-N -1 3 256.305 2.222 40 0 CEABHM O=C([O-])c1ccccc1-c1ccc(CN2CC[C@@H](O)C2)cn1 ZINC000257292137 190027625 /nfs/dbraw/zinc/02/76/25/190027625.db2.gz QKDJYDKOJZDZKJ-CYBMUJFWSA-N -1 3 298.342 2.013 40 0 CEABHM O=C([O-])c1cccc(CN2CCC[C@H](c3cc[nH]n3)C2)c1 ZINC000257312873 190032239 /nfs/dbraw/zinc/03/22/39/190032239.db2.gz UPYKNKHHPYMFQZ-AWEZNQCLSA-N -1 3 285.347 2.488 40 0 CEABHM CC1(c2ncc(Cl)s2)CCN(CC(=O)[O-])CC1 ZINC000257321448 190033184 /nfs/dbraw/zinc/03/31/84/190033184.db2.gz WBSJSLVAUBHGSJ-UHFFFAOYSA-N -1 3 274.773 2.235 40 0 CEABHM CC[C@H](C)NCc1cccc(OC)c1OCC(=O)[O-] ZINC000062716943 394570220 /nfs/dbraw/zinc/57/02/20/394570220.db2.gz PPBJSTFDWPFYHF-JTQLQIEISA-N -1 3 267.325 2.047 40 0 CEABHM Cc1ccc(C)c(NC(=O)Cc2c(C)nc(C)[n-]c2=O)c1 ZINC000019937402 170933839 /nfs/dbraw/zinc/93/38/39/170933839.db2.gz KGRLKHBTIJMNEJ-UHFFFAOYSA-N -1 3 285.347 2.185 40 0 CEABHM CSc1ccc(CN2CC[C@@H](C(=O)[O-])C2)cc1 ZINC000062134549 362712162 /nfs/dbraw/zinc/71/21/62/362712162.db2.gz CTFJWGNSZYCINM-LLVKDONJSA-N -1 3 251.351 2.315 40 0 CEABHM COc1cccc(I)c1[O-] ZINC000000900986 361194060 /nfs/dbraw/zinc/19/40/60/361194060.db2.gz WPCCNGLWDCQRSM-UHFFFAOYSA-N -1 3 250.035 2.005 40 0 in-vitro CEABHM O=C(NC[C@@H]1CCCO1)c1ccc2[n-]c(Cl)nc2c1 ZINC000225975775 370328019 /nfs/dbraw/zinc/32/80/19/370328019.db2.gz GSFFSADUEPAQGA-VIFPVBQESA-N -1 3 279.727 2.125 40 0 CEABHM Cc1nc([C@@H]2COCCN2CCc2ccccc2)cc(=O)[n-]1 ZINC000257205269 190011860 /nfs/dbraw/zinc/01/18/60/190011860.db2.gz AYHZQSAANUCHRQ-INIZCTEOSA-N -1 3 299.374 2.107 40 0 CEABHM O=C([O-])c1cccc(CN2CCC[C@@H](c3cc[nH]n3)C2)c1 ZINC000257312874 190031661 /nfs/dbraw/zinc/03/16/61/190031661.db2.gz UPYKNKHHPYMFQZ-CQSZACIVSA-N -1 3 285.347 2.488 40 0 CEABHM CCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccco2)N1 ZINC000000330988 394448940 /nfs/dbraw/zinc/44/89/40/394448940.db2.gz GOMZVCKZHWYZDC-SNVBAGLBSA-N -1 3 276.214 2.142 40 0 CEABHM CN1C[C@H](C(=O)[O-])[C@@H](c2c(F)cccc2Cl)C1 ZINC000225608138 394469139 /nfs/dbraw/zinc/46/91/39/394469139.db2.gz IJRCMOOWXNKTGJ-YUMQZZPRSA-N -1 3 257.692 2.209 40 0 CEABHM CCCCNCc1cccc(OCC)c1OCC(=O)[O-] ZINC000062716966 394570943 /nfs/dbraw/zinc/57/09/43/394570943.db2.gz CPULDYLJEAQPGI-UHFFFAOYSA-N -1 3 281.352 2.438 40 0 CEABHM COc1cc(CNC2CC2)cc(Cl)c1OCC(=O)[O-] ZINC000062717116 394571248 /nfs/dbraw/zinc/57/12/48/394571248.db2.gz XJGYOQLXMSLQQP-UHFFFAOYSA-N -1 3 285.727 2.064 40 0 CEABHM C[C@@H]1CCC2=C(C1)[C@]([O-])(C(F)(F)F)N(C(=O)C1CC1)N2 ZINC000409058277 287247032 /nfs/dbraw/zinc/24/70/32/287247032.db2.gz KIMDUSVDRWTWHQ-FDOIEUKUSA-N -1 3 290.285 2.282 40 0 CEABHM C[C@]1(c2ccc3c(c2)Cc2ccccc2-3)NC(=O)[N-]C1=O ZINC000001730846 280171998 /nfs/dbraw/zinc/17/19/98/280171998.db2.gz GZSLIOIRZPEVFO-QGZVFWFLSA-N -1 3 278.311 2.312 40 0 CEABHM COc1ccccc1C(=O)Nc1ccc(-c2nnn[n-]2)cc1 ZINC000036631325 361849142 /nfs/dbraw/zinc/84/91/42/361849142.db2.gz ACIGXSGUXROIGX-UHFFFAOYSA-N -1 3 295.302 2.128 40 0 CEABHM COc1ccccc1C(=O)Nc1ccc(-c2nn[n-]n2)cc1 ZINC000036631325 361849147 /nfs/dbraw/zinc/84/91/47/361849147.db2.gz ACIGXSGUXROIGX-UHFFFAOYSA-N -1 3 295.302 2.128 40 0 CEABHM O=C1[N-]N=CCc2c1nnc1c(-c3ccc(F)cc3)cnn12 ZINC000040391549 361991566 /nfs/dbraw/zinc/99/15/66/361991566.db2.gz RVFJIRZYVLXRDS-UHFFFAOYSA-N -1 3 296.265 2.268 40 0 CEABHM CCOc1cc(Cl)ccc1-c1cnc[n-]c1=O ZINC000096312748 344239510 /nfs/dbraw/zinc/23/95/10/344239510.db2.gz UXVSDBVRLDAORZ-UHFFFAOYSA-N -1 3 250.685 2.489 40 0 CEABHM Cc1c2sc(=NCCO)n(C)c2c2ccccc2c1[O-] ZINC000001586207 361209865 /nfs/dbraw/zinc/20/98/65/361209865.db2.gz NDMSSSOKNDYDRP-UHFFFAOYSA-O -1 3 289.380 2.297 40 0 CEABHM COc1ccc(C[C@](N)(C(=O)[O-])c2ccccc2)cc1 ZINC000002047094 361228283 /nfs/dbraw/zinc/22/82/83/361228283.db2.gz IGVXYIBTAYQUDO-MRXNPFEDSA-N -1 3 271.316 2.177 40 0 CEABHM Cc1cc(=O)[n-]c([C@H]2CCN(Cc3ccccc3F)C2)n1 ZINC000019118481 361519398 /nfs/dbraw/zinc/51/93/98/361519398.db2.gz XPDDWESROHOWLD-ZDUSSCGKSA-N -1 3 287.338 2.207 40 0 CEABHM C[C@@H]1CCC2=C(C1)[C@]([O-])(C(F)(F)F)N(C(=O)C1CC1)N2 ZINC000409058280 287246977 /nfs/dbraw/zinc/24/69/77/287246977.db2.gz KIMDUSVDRWTWHQ-GMEUVTARSA-N -1 3 290.285 2.282 40 0 CEABHM CC(=O)[C@@H]1CC(=O)c2c([O-])ccc(Br)c2C1 ZINC000044137294 275499325 /nfs/dbraw/zinc/49/93/25/275499325.db2.gz IUJXLOWSXNDTKO-ZETCQYMHSA-N -1 3 283.121 2.489 40 0 CEABHM Cc1cc2c(c([O-])c1)[C@H](c1c(O)cccc1O)OC2=O ZINC000031160578 301437331 /nfs/dbraw/zinc/43/73/31/301437331.db2.gz GYCHRCQMZRMPJA-CQSZACIVSA-N -1 3 272.256 2.372 40 0 biogenic,in-vitro CEABHM COC(=O)N1NC2=C(CCC[C@H]2C)[C@@]1([O-])C(F)(F)F ZINC000006522810 343356532 /nfs/dbraw/zinc/35/65/32/343356532.db2.gz NLSJETXDDFKLNV-BRDIYROLSA-N -1 3 280.246 2.112 40 0 CEABHM COCCN1CCC[C@@H]1c1cc(CCC(=O)[O-])cc(C)n1 ZINC000072366995 363130723 /nfs/dbraw/zinc/13/07/23/363130723.db2.gz YXAIGKZPWFYITH-OAHLLOKOSA-N -1 3 292.379 2.191 40 0 CEABHM CCCCCC[C@]1(c2ccccn2)NC(=O)[N-]C1=O ZINC000002042923 361225960 /nfs/dbraw/zinc/22/59/60/361225960.db2.gz OAMZLAJXWKIDPH-CQSZACIVSA-N -1 3 261.325 2.087 40 0 CEABHM O=C(Nc1ccccc1)Nc1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000016489652 361489397 /nfs/dbraw/zinc/48/93/97/361489397.db2.gz XYVFTFFTYLWVSC-UHFFFAOYSA-N -1 3 296.286 2.273 40 0 CEABHM O=C(Nc1ccccc1)Nc1cccc2c(=O)[n-][nH]c(=O)c12 ZINC000016489652 361489399 /nfs/dbraw/zinc/48/93/99/361489399.db2.gz XYVFTFFTYLWVSC-UHFFFAOYSA-N -1 3 296.286 2.273 40 0 CEABHM CCCc1cc(=O)n2nc(NCc3ccccc3C)[n-]c2n1 ZINC000100641617 364549119 /nfs/dbraw/zinc/54/91/19/364549119.db2.gz MBIFQRCAOUZXLY-UHFFFAOYSA-N -1 3 297.362 2.291 40 0 CEABHM Cc1cc(C=O)c(C)n1NC(=O)c1cccc([O-])c1 ZINC000408568922 375512902 /nfs/dbraw/zinc/51/29/02/375512902.db2.gz XMLLVSMRXWNHIS-UHFFFAOYSA-N -1 3 258.277 2.007 40 0 CEABHM CCOc1cc(CNC2CC2)cc(Cl)c1OCC(=O)[O-] ZINC000062717110 394571150 /nfs/dbraw/zinc/57/11/50/394571150.db2.gz IIJNGYKBNDICCW-UHFFFAOYSA-N -1 3 299.754 2.454 40 0 CEABHM O=C([O-])Cn1cc(CNCc2ccncc2)c2ccccc21 ZINC000062717180 394571172 /nfs/dbraw/zinc/57/11/72/394571172.db2.gz DKEPODVYRLNNDR-UHFFFAOYSA-N -1 3 295.342 2.411 40 0 CEABHM CCn1c2ccccc2cc(-c2n[nH]c(=S)[n-]2)c1=O ZINC000504234717 395166824 /nfs/dbraw/zinc/16/68/24/395166824.db2.gz KSPAUJAYQMOYGP-UHFFFAOYSA-N -1 3 272.333 2.095 40 0 CEABHM Cc1ccc(C(=O)N2NC(C)=C[C@@]2([O-])C(F)(F)F)o1 ZINC000000356132 292070615 /nfs/dbraw/zinc/07/06/15/292070615.db2.gz VEUBBBNSXADYIF-SNVBAGLBSA-N -1 3 276.214 2.061 40 0 CEABHM Cc1cc(SC(=O)c2ccncc2)[n-]c(=S)n1 ZINC000006425455 170200507 /nfs/dbraw/zinc/20/05/07/170200507.db2.gz NRHOMPVEUYMJMB-UHFFFAOYSA-N -1 3 263.347 2.401 40 0 CEABHM CC(C)N1CCC[C@@H](c2cnc(CCC(=O)[O-])cn2)C1 ZINC000072344318 176373230 /nfs/dbraw/zinc/37/32/30/176373230.db2.gz GYTQGHFZXHKZGM-GFCCVEGCSA-N -1 3 277.368 2.082 40 0 CEABHM CC[C@@]1(C2=CCCCC2)C(=O)[N-]C(=S)N=C1N ZINC000005599166 288474290 /nfs/dbraw/zinc/47/42/90/288474290.db2.gz QBZQIAQCFWBEAJ-LBPRGKRZSA-N -1 3 251.355 2.495 40 0 CEABHM Cc1nc(Cc2ccc(Br)cc2)cc(=O)[n-]1 ZINC000082586230 178122439 /nfs/dbraw/zinc/12/24/39/178122439.db2.gz KTQMLASVSJVTMT-UHFFFAOYSA-N -1 3 279.137 2.432 40 0 CEABHM Cc1ccc(-n2ncc3c2[n-]c(=S)[nH]c3=O)cc1F ZINC000085397995 179050557 /nfs/dbraw/zinc/05/05/57/179050557.db2.gz UNSINHQDEFFRJS-UHFFFAOYSA-N -1 3 276.296 2.219 40 0 CEABHM Cn1c(SC[C@H]2CCCO2)nnc1-c1ccccc1[O-] ZINC000001332697 361201218 /nfs/dbraw/zinc/20/12/18/361201218.db2.gz LPUAKNCWZPGJSZ-SNVBAGLBSA-N -1 3 291.376 2.459 40 0 CEABHM CCc1cc(=O)[n-]c([C@@H]2CCCN(Cc3ccncc3)C2)n1 ZINC000019522518 361541073 /nfs/dbraw/zinc/54/10/73/361541073.db2.gz AFDAUQGIYIERMF-CQSZACIVSA-N -1 3 298.390 2.107 40 0 CEABHM Cc1cc2c(c([O-])c1)[C@@H](c1c(O)cccc1O)OC2=O ZINC000031160574 361709646 /nfs/dbraw/zinc/70/96/46/361709646.db2.gz GYCHRCQMZRMPJA-AWEZNQCLSA-N -1 3 272.256 2.372 40 0 biogenic,in-vitro CEABHM O=C1[N-]C(=O)c2ccc(Br)c3cccc1c32 ZINC000001735574 296359055 /nfs/dbraw/zinc/35/90/55/296359055.db2.gz APBIDAXJCGEEIS-UHFFFAOYSA-N -1 3 276.089 2.486 40 0 CEABHM CSc1ncnc2[n-]c([C@H](O)c3ccccc3)nc21 ZINC000008616401 170342990 /nfs/dbraw/zinc/34/29/90/170342990.db2.gz YDPUBZKHLHSVKI-SNVBAGLBSA-N -1 3 272.333 2.157 40 0 CEABHM CCOC(=O)C1CCN(C(=S)c2ccccc2[O-])CC1 ZINC000009188305 170365729 /nfs/dbraw/zinc/36/57/29/170365729.db2.gz JBXIOJJCXQUNPY-UHFFFAOYSA-N -1 3 293.388 2.343 40 0 CEABHM COc1ccc(F)cc1S(=O)(=O)[N-][C@H]1C[C@H]2CC[C@@H]1C2 ZINC000067620535 175779918 /nfs/dbraw/zinc/77/99/18/175779918.db2.gz LSLWFPNFUTXYLP-UMNHJUIQSA-N -1 3 299.367 2.301 40 0 CEABHM