smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c(N2CCN(c3ccc([NH3+])cc3)CC2)c1 ZINC000008030931 368572504 /nfs/dbraw/zinc/57/25/04/368572504.db2.gz HDYLPPRWIZERJK-UHFFFAOYSA-N 1 2 281.403 3.212 10 10 CGCELO Nc1[nH+]cccc1OCc1cc(F)ccc1Br ZINC000020483729 171223453 /nfs/dbraw/zinc/22/34/53/171223453.db2.gz KJHBCTUZEPCVMM-UHFFFAOYSA-N 1 2 297.127 3.144 10 10 CGCELO Nc1[nH+]cccc1OCc1ccc(F)cc1Cl ZINC000034084416 368970878 /nfs/dbraw/zinc/97/08/78/368970878.db2.gz RBWYLYHPFNZBRN-UHFFFAOYSA-N 1 2 252.676 3.035 10 10 CGCELO Oc1c(Br)ccc(Cl)c1[C@@H]1CCC[NH2+]1 ZINC000306926868 392645164 /nfs/dbraw/zinc/64/51/64/392645164.db2.gz RJDIHWOFHCVDQN-QMMMGPOBSA-N 1 2 276.561 3.233 10 10 CGCELO C[C@H]([NH2+][C@@H]1CCO[C@@H](C2CC2)C1)c1ccc(F)c(F)c1O ZINC000249066048 329904282 /nfs/dbraw/zinc/90/42/82/329904282.db2.gz ITIFEAZBRSTGBX-DRCTWCGVSA-N 1 2 297.345 3.279 10 10 CGCELO Nc1[nH+]cccc1OCc1sccc1Br ZINC000043674193 175088024 /nfs/dbraw/zinc/08/80/24/175088024.db2.gz WGRPZHKLGXTDCK-UHFFFAOYSA-N 1 2 285.166 3.067 10 10 CGCELO Oc1c(Cl)cccc1C[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000179982050 329213959 /nfs/dbraw/zinc/21/39/59/329213959.db2.gz UJLPJLMPDFTHHE-UHFFFAOYSA-N 1 2 291.782 3.148 10 10 CGCELO COc1ccc(O)c([C@@H](C)Nc2ccc(N(C)C)[nH+]c2)c1 ZINC000036989002 524767104 /nfs/dbraw/zinc/76/71/04/524767104.db2.gz MDQLUROXQMKVSL-LLVKDONJSA-N 1 2 287.363 3.035 10 10 CGCELO Nc1ccc(Nc2ccc(F)cc2Br)[nH+]c1 ZINC000020585855 171258990 /nfs/dbraw/zinc/25/89/90/171258990.db2.gz MOJGFTZAJVNHJK-UHFFFAOYSA-N 1 2 282.116 3.309 10 10 CGCELO CCn1c2ccccc2[nH+]c1CCc1ccc(N)cc1 ZINC000020980476 171282998 /nfs/dbraw/zinc/28/29/98/171282998.db2.gz ZDKOYFZRHDOXMJ-UHFFFAOYSA-N 1 2 265.360 3.424 10 10 CGCELO [NH3+][C@H](c1cc(Cl)cc(Br)c1O)C1CC1 ZINC000095684180 640814485 /nfs/dbraw/zinc/81/44/85/640814485.db2.gz LYEHSQDXWPQHMQ-VIFPVBQESA-N 1 2 276.561 3.218 10 10 CGCELO Nc1[nH+]cccc1OCc1ccc(F)cc1Br ZINC000034957969 368982805 /nfs/dbraw/zinc/98/28/05/368982805.db2.gz KSQNUWZCHMVDDZ-UHFFFAOYSA-N 1 2 297.127 3.144 10 10 CGCELO Cc1cc(NCCc2ccc(N)cc2)nc(C(C)C)[nH+]1 ZINC000040675775 525272598 /nfs/dbraw/zinc/27/25/98/525272598.db2.gz JMKLGFPVURSARJ-UHFFFAOYSA-N 1 2 270.380 3.145 10 10 CGCELO Oc1ccc(Cl)c(F)c1C[NH2+][C@H]1COc2ccccc21 ZINC000190959964 375554319 /nfs/dbraw/zinc/55/43/19/375554319.db2.gz PANOEDOIJVQFKI-LBPRGKRZSA-N 1 2 293.725 3.408 10 10 CGCELO Nc1[nH+]cccc1OCc1cc(Br)cs1 ZINC000043686610 175094599 /nfs/dbraw/zinc/09/45/99/175094599.db2.gz QMAKSJGUYPWZFB-UHFFFAOYSA-N 1 2 285.166 3.067 10 10 CGCELO C[C@H]([NH2+][C@H]1CCO[C@@H](C2CC2)C1)c1ccc(F)c(F)c1O ZINC000249066049 329904322 /nfs/dbraw/zinc/90/43/22/329904322.db2.gz ITIFEAZBRSTGBX-NURSFMCSSA-N 1 2 297.345 3.279 10 10 CGCELO Oc1c(F)cccc1CNc1ccc(N2CCCC2)[nH+]c1 ZINC000164965665 331305474 /nfs/dbraw/zinc/30/54/74/331305474.db2.gz SMZHDCSARJRDOQ-UHFFFAOYSA-N 1 2 287.338 3.139 10 10 CGCELO CCC[C@H]([NH3+])c1cc(F)cc(Br)c1O ZINC000238244795 346348013 /nfs/dbraw/zinc/34/80/13/346348013.db2.gz IQNXSNZIFNJEJG-VIFPVBQESA-N 1 2 262.122 3.094 10 10 CGCELO Oc1c(Br)cc(Cl)cc1[C@@H]1CCC[NH2+]1 ZINC000238710167 346350399 /nfs/dbraw/zinc/35/03/99/346350399.db2.gz WIVMCOOHDCCANP-VIFPVBQESA-N 1 2 276.561 3.233 10 10 CGCELO CC(C)c1nc([C@H]2CCC[N@@H+]2Cc2ccccc2O)no1 ZINC000179567385 392704183 /nfs/dbraw/zinc/70/41/83/392704183.db2.gz WVGLVISCYYDTRB-CYBMUJFWSA-N 1 2 287.363 3.236 10 10 CGCELO CC(C)c1nc([C@H]2CCC[N@H+]2Cc2ccccc2O)no1 ZINC000179567385 392704191 /nfs/dbraw/zinc/70/41/91/392704191.db2.gz WVGLVISCYYDTRB-CYBMUJFWSA-N 1 2 287.363 3.236 10 10 CGCELO Nc1ccc(Nc2ccc(Br)cc2F)[nH+]c1 ZINC000020585230 171258539 /nfs/dbraw/zinc/25/85/39/171258539.db2.gz LOJOLUAWBMSSSJ-UHFFFAOYSA-N 1 2 282.116 3.309 10 10 CGCELO Oc1c(Br)c(Cl)ccc1[C@@H]1CCC[NH2+]1 ZINC000306413406 397677612 /nfs/dbraw/zinc/67/76/12/397677612.db2.gz MWVWXWGFKJGJLG-QMMMGPOBSA-N 1 2 276.561 3.233 10 10 CGCELO CC(C)[C@@H]([NH3+])c1cc(Br)cc(Cl)c1O ZINC000095716344 619726571 /nfs/dbraw/zinc/72/65/71/619726571.db2.gz QJJDGPMZAIABPL-SECBINFHSA-N 1 2 278.577 3.464 10 10 CGCELO C[C@H]([NH2+][C@@H]1C[C@H]1C)c1cc(Br)c(F)cc1O ZINC000134918188 637049584 /nfs/dbraw/zinc/04/95/84/637049584.db2.gz WAYFBGHTLPTMKA-PTZCXBDSSA-N 1 2 288.160 3.353 10 10 CGCELO COc1ccc(C[NH2+][C@H](C)c2ncc(C)o2)cc1C ZINC000220933618 637715256 /nfs/dbraw/zinc/71/52/56/637715256.db2.gz CJLVOHTVHCCCKY-GFCCVEGCSA-N 1 2 260.337 3.151 10 10 CGCELO CNC(=S)N(C)c1c2ccccc2[nH+]c2ccccc21 ZINC000038242164 369144927 /nfs/dbraw/zinc/14/49/27/369144927.db2.gz HWCJNWAJYMQWCM-UHFFFAOYSA-N 1 2 281.384 3.329 10 10 CGCELO Nc1[nH+]cccc1OCc1cccc2ccccc21 ZINC000020148994 171037344 /nfs/dbraw/zinc/03/73/44/171037344.db2.gz SZANYTFSQVBOBA-UHFFFAOYSA-N 1 2 250.301 3.396 10 10 in-vivo CGCELO Oc1ccc(Cl)cc1C[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000092810807 370104287 /nfs/dbraw/zinc/10/42/87/370104287.db2.gz BCLMUNJYBWPGRX-UHFFFAOYSA-N 1 2 291.782 3.148 10 10 CGCELO C[C@H]([NH2+][C@H]1C[C@H]1C)c1cc(Br)c(F)cc1O ZINC000134918153 637049675 /nfs/dbraw/zinc/04/96/75/637049675.db2.gz WAYFBGHTLPTMKA-BUYFANAVSA-N 1 2 288.160 3.353 10 10 CGCELO C[C@H]([NH2+][C@@H]1C[C@@H]1C)c1cc(Br)cc(F)c1O ZINC000134918127 637050037 /nfs/dbraw/zinc/05/00/37/637050037.db2.gz VYPMOFNWXQWHFZ-OKTBNZSVSA-N 1 2 288.160 3.353 10 10 CGCELO C[C@H]([NH2+][C@H]1C[C@@H]1C)c1cc(Br)cc(F)c1O ZINC000134918089 637050194 /nfs/dbraw/zinc/05/01/94/637050194.db2.gz VYPMOFNWXQWHFZ-HFJPGXAFSA-N 1 2 288.160 3.353 10 10 CGCELO CCC[C@@H]([NH3+])c1c(F)ccc(Br)c1O ZINC000238228116 346348063 /nfs/dbraw/zinc/34/80/63/346348063.db2.gz JUXIRTGEECTICY-MRVPVSSYSA-N 1 2 262.122 3.094 10 10 CGCELO COc1cc(OC)c(Nc2ccc(N)c[nH+]2)cc1Cl ZINC000034964543 368983953 /nfs/dbraw/zinc/98/39/53/368983953.db2.gz VSFHKOJQSQFOOU-UHFFFAOYSA-N 1 2 279.727 3.078 10 10 CGCELO Oc1c(Cl)cccc1C[NH2+][C@@H]1COc2ccccc21 ZINC000124809208 392437114 /nfs/dbraw/zinc/43/71/14/392437114.db2.gz XKCHCLROZQTLLC-CYBMUJFWSA-N 1 2 275.735 3.269 10 10 CGCELO Oc1c(Cl)cc(Cl)cc1C[NH2+][C@@H]1CCCC[C@@H]1O ZINC000051992122 260210246 /nfs/dbraw/zinc/21/02/46/260210246.db2.gz XERHDRRYQARZLK-NEPJUHHUSA-N 1 2 290.190 3.092 10 10 CGCELO CC[C@H]([NH3+])c1cc(Br)cc(Cl)c1O ZINC000060309430 345212924 /nfs/dbraw/zinc/21/29/24/345212924.db2.gz PUMUJEHGWKGWSR-QMMMGPOBSA-N 1 2 264.550 3.218 10 10 CGCELO CC(C)c1nc([C@@H]2CCC[N@@H+]2Cc2ccccc2O)no1 ZINC000179567378 392703733 /nfs/dbraw/zinc/70/37/33/392703733.db2.gz WVGLVISCYYDTRB-ZDUSSCGKSA-N 1 2 287.363 3.236 10 10 CGCELO CC(C)c1nc([C@@H]2CCC[N@H+]2Cc2ccccc2O)no1 ZINC000179567378 392703740 /nfs/dbraw/zinc/70/37/40/392703740.db2.gz WVGLVISCYYDTRB-ZDUSSCGKSA-N 1 2 287.363 3.236 10 10 CGCELO Oc1c(Cl)cccc1C[N@@H+]1CCCC[C@@H]1c1cn[nH]c1 ZINC000180263195 329219011 /nfs/dbraw/zinc/21/90/11/329219011.db2.gz XQHQGJNZGKGFNL-CQSZACIVSA-N 1 2 291.782 3.496 10 10 CGCELO Oc1c(Cl)cccc1C[N@H+]1CCCC[C@@H]1c1cn[nH]c1 ZINC000180263195 329219013 /nfs/dbraw/zinc/21/90/13/329219013.db2.gz XQHQGJNZGKGFNL-CQSZACIVSA-N 1 2 291.782 3.496 10 10 CGCELO C[C@H](Cc1ccc(N)cc1)c1[nH]c2ccccc2[nH+]1 ZINC000020980470 171282933 /nfs/dbraw/zinc/28/29/33/171282933.db2.gz SKSJUUMLHMDSFI-LLVKDONJSA-N 1 2 251.333 3.491 10 10 CGCELO CC(C)(C)[NH2+]Cc1cccc(Br)c1O ZINC000042411481 278370485 /nfs/dbraw/zinc/37/04/85/278370485.db2.gz BEJLVMMDBGRSIP-UHFFFAOYSA-N 1 2 258.159 3.043 10 10 CGCELO Nc1[nH+]cccc1OCc1cc(Br)ccc1F ZINC000034957967 368982881 /nfs/dbraw/zinc/98/28/81/368982881.db2.gz VSSUVPGBCXYWGS-UHFFFAOYSA-N 1 2 297.127 3.144 10 10 CGCELO Cc1cnc([C@H](C)[NH2+]Cc2c(O)cccc2Cl)o1 ZINC000227555800 623023137 /nfs/dbraw/zinc/02/31/37/623023137.db2.gz BTPQCXMEIPULRZ-VIFPVBQESA-N 1 2 266.728 3.193 10 10 CGCELO CC(C)C[C@H](CN(C)C)[NH2+]Cc1cccc(Cl)c1O ZINC000124801263 634513994 /nfs/dbraw/zinc/51/39/94/634513994.db2.gz ACZIWYFBORTZKD-CYBMUJFWSA-N 1 2 284.831 3.112 10 10 CGCELO C[C@H]([NH2+][C@@H]1C[C@@H]1C)c1cc(Br)c(F)cc1O ZINC000134918211 637049881 /nfs/dbraw/zinc/04/98/81/637049881.db2.gz WAYFBGHTLPTMKA-OKTBNZSVSA-N 1 2 288.160 3.353 10 10 CGCELO CCC[C@@H]1C[C@H]1[NH2+]Cc1cccc(Br)c1O ZINC000165040187 622854571 /nfs/dbraw/zinc/85/45/71/622854571.db2.gz KAPKRWWZRYLIFJ-BXKDBHETSA-N 1 2 284.197 3.433 10 10 CGCELO Cc1cnc([C@H](C)[NH2+]Cc2cccc(Cl)c2O)o1 ZINC000227555851 623023372 /nfs/dbraw/zinc/02/33/72/623023372.db2.gz DJDIDGOYTULYNP-VIFPVBQESA-N 1 2 266.728 3.193 10 10 CGCELO Cc1cc(Br)ccc1Nc1ccc(N)c[nH+]1 ZINC000007278383 170275934 /nfs/dbraw/zinc/27/59/34/170275934.db2.gz XUDFMRBCYGAZSI-UHFFFAOYSA-N 1 2 278.153 3.478 10 10 CGCELO COc1ccc([C@H](C)Nc2c[nH+]ccc2C)c(O)c1 ZINC000071413529 176159005 /nfs/dbraw/zinc/15/90/05/176159005.db2.gz OFOKQUMJLGWQDU-NSHDSACASA-N 1 2 258.321 3.277 10 10 CGCELO CC(C)C[N@@H+]1CCC[C@@H]1CN[C@H](C)c1ccccc1O ZINC000183627470 625098895 /nfs/dbraw/zinc/09/88/95/625098895.db2.gz GMOVBCWLMHQRPI-HUUCEWRRSA-N 1 2 276.424 3.163 10 10 CGCELO CC(C)C[N@H+]1CCC[C@@H]1CN[C@H](C)c1ccccc1O ZINC000183627470 625098899 /nfs/dbraw/zinc/09/88/99/625098899.db2.gz GMOVBCWLMHQRPI-HUUCEWRRSA-N 1 2 276.424 3.163 10 10 CGCELO C[C@H]([NH2+][C@@H]1[C@H]2CCO[C@@H]2C1(C)C)c1ccc(F)c(F)c1O ZINC000249141634 329905212 /nfs/dbraw/zinc/90/52/12/329905212.db2.gz XYQAHRZOSFDUBD-DSLLTWJKSA-N 1 2 297.345 3.135 10 10 CGCELO C[NH+](C)c1ccc(NCc2cccc(F)c2O)cc1 ZINC000083440154 625520448 /nfs/dbraw/zinc/52/04/48/625520448.db2.gz FPUJUYCFBDNWOC-UHFFFAOYSA-N 1 2 260.312 3.209 10 10 CGCELO Cn1cc([C@H]2CCC[N@H+]2Cc2cccc(Cl)c2O)cn1 ZINC000180052938 373959663 /nfs/dbraw/zinc/95/96/63/373959663.db2.gz KEDKUUPWAWNHKZ-CQSZACIVSA-N 1 2 291.782 3.116 10 10 CGCELO CNC(=O)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000004044323 277239024 /nfs/dbraw/zinc/23/90/24/277239024.db2.gz XWHCTVFJJPREFB-UHFFFAOYSA-N 1 2 251.289 3.139 10 10 CGCELO Cc1cccc(N2CCN(c3ccc([NH3+])cc3)CC2)c1C ZINC000008030929 368572237 /nfs/dbraw/zinc/57/22/37/368572237.db2.gz BLZGWBSKNWCAMR-UHFFFAOYSA-N 1 2 281.403 3.212 10 10 CGCELO C=COCCC[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000020197448 171061998 /nfs/dbraw/zinc/06/19/98/171061998.db2.gz JQZAFEKWGSVCCP-UHFFFAOYSA-N 1 2 276.163 3.339 10 10 CGCELO [NH3+][C@@H](c1ccccc1)c1cc(F)cc(Br)c1O ZINC000757132811 617756768 /nfs/dbraw/zinc/75/67/68/617756768.db2.gz LLFWUMZSCVCAFE-LBPRGKRZSA-N 1 2 296.139 3.342 10 10 CGCELO [NH3+][C@@H](c1ccccc1)c1cc(Br)cc(F)c1O ZINC000757143926 617796321 /nfs/dbraw/zinc/79/63/21/617796321.db2.gz GMQPYCZAVMCNPE-LBPRGKRZSA-N 1 2 296.139 3.342 10 10 CGCELO C[C@H]1C[N@@H+]2CCCC[C@H]2CN1Cc1cccc(Cl)c1O ZINC000252728656 618138353 /nfs/dbraw/zinc/13/83/53/618138353.db2.gz CEQZZINUZGWXKQ-JSGCOSHPSA-N 1 2 294.826 3.104 10 10 CGCELO C[C@H]1C[N@H+]2CCCC[C@H]2CN1Cc1cccc(Cl)c1O ZINC000252728656 618138359 /nfs/dbraw/zinc/13/83/59/618138359.db2.gz CEQZZINUZGWXKQ-JSGCOSHPSA-N 1 2 294.826 3.104 10 10 CGCELO Oc1c(Br)c(Cl)ccc1[C@H]1CCC[NH2+]1 ZINC000307207599 374144894 /nfs/dbraw/zinc/14/48/94/374144894.db2.gz MWVWXWGFKJGJLG-MRVPVSSYSA-N 1 2 276.561 3.233 10 10 CGCELO CC(=O)c1cc(Cl)cc(C[N@@H+]2CCS[C@@H](C)C2)c1O ZINC000135820973 637188370 /nfs/dbraw/zinc/18/83/70/637188370.db2.gz XTNOSLOHQAAKLJ-VIFPVBQESA-N 1 2 299.823 3.186 10 10 CGCELO CC(=O)c1cc(Cl)cc(C[N@H+]2CCS[C@@H](C)C2)c1O ZINC000135820973 637188375 /nfs/dbraw/zinc/18/83/75/637188375.db2.gz XTNOSLOHQAAKLJ-VIFPVBQESA-N 1 2 299.823 3.186 10 10 CGCELO CC[C@@H]([NH3+])c1cc(Br)cc(Cl)c1O ZINC000060309432 345212990 /nfs/dbraw/zinc/21/29/90/345212990.db2.gz PUMUJEHGWKGWSR-MRVPVSSYSA-N 1 2 264.550 3.218 10 10 CGCELO CC(=O)c1ccc(O)c(C[N@@H+](C)C2CCCCC2)c1 ZINC000037312821 173114582 /nfs/dbraw/zinc/11/45/82/173114582.db2.gz RRAYUFQOZPIUMC-UHFFFAOYSA-N 1 2 261.365 3.359 10 10 CGCELO CC(=O)c1ccc(O)c(C[N@H+](C)C2CCCCC2)c1 ZINC000037312821 173114583 /nfs/dbraw/zinc/11/45/83/173114583.db2.gz RRAYUFQOZPIUMC-UHFFFAOYSA-N 1 2 261.365 3.359 10 10 CGCELO CC[C@@H]([NH3+])c1cc(Cl)cc(Br)c1O ZINC000060309440 345212731 /nfs/dbraw/zinc/21/27/31/345212731.db2.gz QYKCDUWLAFEYAZ-MRVPVSSYSA-N 1 2 264.550 3.218 10 10 CGCELO Oc1c(Cl)cc(Br)cc1[C@@H]1CCC[NH2+]1 ZINC000238719097 346350412 /nfs/dbraw/zinc/35/04/12/346350412.db2.gz OBQVLEUGGSOQMN-VIFPVBQESA-N 1 2 276.561 3.233 10 10 CGCELO CCC[C@H]([NH3+])c1ccc(Br)c(F)c1O ZINC000238245821 346347820 /nfs/dbraw/zinc/34/78/20/346347820.db2.gz XPEWSFZXPGWWMM-QMMMGPOBSA-N 1 2 262.122 3.094 10 10 CGCELO Nc1[nH+]cccc1OCc1ccc(Br)s1 ZINC000034957963 368982216 /nfs/dbraw/zinc/98/22/16/368982216.db2.gz TZUJXABGSDBAPS-UHFFFAOYSA-N 1 2 285.166 3.067 10 10 CGCELO Nc1ccc(Nc2ccc(OC(F)(F)F)cc2)[nH+]c1 ZINC000020585320 171258451 /nfs/dbraw/zinc/25/84/51/171258451.db2.gz LJHUHLVJVNUKED-UHFFFAOYSA-N 1 2 269.226 3.306 10 10 CGCELO Oc1c(Cl)cccc1C[NH2+][C@H]1COc2ccccc21 ZINC000124809452 392436888 /nfs/dbraw/zinc/43/68/88/392436888.db2.gz XKCHCLROZQTLLC-ZDUSSCGKSA-N 1 2 275.735 3.269 10 10 CGCELO CC(=O)c1ccc(O)c(C[NH+]2[C@H](C)CCC[C@H]2C)c1 ZINC000037312833 173115039 /nfs/dbraw/zinc/11/50/39/173115039.db2.gz QIUCQQYMAPUVMF-VXGBXAGGSA-N 1 2 261.365 3.358 10 10 CGCELO [NH3+][C@H](c1ccccc1)c1cc(Br)cc(F)c1O ZINC000757143901 617796058 /nfs/dbraw/zinc/79/60/58/617796058.db2.gz GMQPYCZAVMCNPE-GFCCVEGCSA-N 1 2 296.139 3.342 10 10 CGCELO [NH3+]c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000008030922 283664271 /nfs/dbraw/zinc/66/42/71/283664271.db2.gz KXJANWFZMHPBCH-UHFFFAOYSA-N 1 2 287.794 3.249 10 10 CGCELO Cc1ccc(O)c(CNc2ccc([NH+](C)C)cc2)c1 ZINC000071407146 176156145 /nfs/dbraw/zinc/15/61/45/176156145.db2.gz YKKSNYIGEHDIJB-UHFFFAOYSA-N 1 2 256.349 3.379 10 10 CGCELO C[C@H]([NH2+][C@@H]1[C@H]2CCO[C@H]2C1(C)C)c1ccc(F)c(F)c1O ZINC000249141636 329905141 /nfs/dbraw/zinc/90/51/41/329905141.db2.gz XYQAHRZOSFDUBD-UYFLLQICSA-N 1 2 297.345 3.135 10 10 CGCELO COc1ccc(Br)cc1Nc1ccc(N)c[nH+]1 ZINC000049564529 523508766 /nfs/dbraw/zinc/50/87/66/523508766.db2.gz XQFUAVUKIYRZEK-UHFFFAOYSA-N 1 2 294.152 3.179 10 10 CGCELO C[C@@H]1C[N@@H+]2CCCC[C@@H]2CN1Cc1cccc(Cl)c1O ZINC000158034441 622994737 /nfs/dbraw/zinc/99/47/37/622994737.db2.gz CEQZZINUZGWXKQ-TZMCWYRMSA-N 1 2 294.826 3.104 10 10 CGCELO C[C@@H]1C[N@H+]2CCCC[C@@H]2CN1Cc1cccc(Cl)c1O ZINC000158034441 622994743 /nfs/dbraw/zinc/99/47/43/622994743.db2.gz CEQZZINUZGWXKQ-TZMCWYRMSA-N 1 2 294.826 3.104 10 10 CGCELO Oc1c(Cl)cc(Br)cc1[C@H]1CCC[NH2+]1 ZINC000238719114 346350218 /nfs/dbraw/zinc/35/02/18/346350218.db2.gz OBQVLEUGGSOQMN-SECBINFHSA-N 1 2 276.561 3.233 10 10 CGCELO COc1ccc(O)c([C@@H](C)Nc2ccc[nH+]c2C)c1 ZINC000091495509 327102627 /nfs/dbraw/zinc/10/26/27/327102627.db2.gz MYGMIMHCRQSSKX-SNVBAGLBSA-N 1 2 258.321 3.277 10 10 CGCELO Oc1c(Cl)cccc1C[N@@H+]1CCCC[C@H]1c1cn[nH]c1 ZINC000180263211 329219099 /nfs/dbraw/zinc/21/90/99/329219099.db2.gz XQHQGJNZGKGFNL-AWEZNQCLSA-N 1 2 291.782 3.496 10 10 CGCELO Oc1c(Cl)cccc1C[N@H+]1CCCC[C@H]1c1cn[nH]c1 ZINC000180263211 329219100 /nfs/dbraw/zinc/21/91/00/329219100.db2.gz XQHQGJNZGKGFNL-AWEZNQCLSA-N 1 2 291.782 3.496 10 10 CGCELO Nc1ccc(Oc2ccc(-c3[nH]cc[nH+]3)cc2)cc1 ZINC000138255650 346095587 /nfs/dbraw/zinc/09/55/87/346095587.db2.gz HIKSXNYETJNKAJ-UHFFFAOYSA-N 1 2 251.289 3.451 10 10 CGCELO CCC[C@@H]([NH3+])c1ccc(F)c(Br)c1O ZINC000238235583 346348086 /nfs/dbraw/zinc/34/80/86/346348086.db2.gz VBSIZOIVIKVYFX-MRVPVSSYSA-N 1 2 262.122 3.094 10 10 CGCELO Oc1c(Br)ccc(Cl)c1[C@H]1CCC[NH2+]1 ZINC000306456022 346454057 /nfs/dbraw/zinc/45/40/57/346454057.db2.gz RJDIHWOFHCVDQN-MRVPVSSYSA-N 1 2 276.561 3.233 10 10 CGCELO CC(C)[C@H]([NH3+])c1cc(Br)cc(Cl)c1O ZINC000095706549 640814390 /nfs/dbraw/zinc/81/43/90/640814390.db2.gz QJJDGPMZAIABPL-VIFPVBQESA-N 1 2 278.577 3.464 10 10 CGCELO CCN(CC)c1ccc(NCc2cccc(F)c2O)c[nH+]1 ZINC000164971159 622852456 /nfs/dbraw/zinc/85/24/56/622852456.db2.gz XKVCQGQVUNDVIN-UHFFFAOYSA-N 1 2 289.354 3.385 10 10 CGCELO COc1ccc(C[NH2+][C@@H](C)c2ncc(C)o2)cc1C ZINC000220933558 637716000 /nfs/dbraw/zinc/71/60/00/637716000.db2.gz CJLVOHTVHCCCKY-LBPRGKRZSA-N 1 2 260.337 3.151 10 10 CGCELO CN(C)c1ccc(/C=C2\CCC=C2[NH+]2CCOCC2)cc1 ZINC000003203774 368495759 /nfs/dbraw/zinc/49/57/59/368495759.db2.gz WGMNUQUKRBYPGL-JQIJEIRASA-N 1 2 284.403 3.146 10 10 CGCELO Cn1cc([C@@H]2CCC[N@H+]2Cc2cccc(Cl)c2O)cn1 ZINC000180052920 373959480 /nfs/dbraw/zinc/95/94/80/373959480.db2.gz KEDKUUPWAWNHKZ-AWEZNQCLSA-N 1 2 291.782 3.116 10 10 CGCELO [NH3+][C@H](CC(F)F)c1cc(Cl)cc(Cl)c1O ZINC000575437281 393199045 /nfs/dbraw/zinc/19/90/45/393199045.db2.gz CHYBSKGIANYNFO-SSDOTTSWSA-N 1 2 256.079 3.354 10 10 CGCELO COc1ccc(O)c([C@H](C)Nc2c[nH+]ccc2C)c1 ZINC000071413357 524774624 /nfs/dbraw/zinc/77/46/24/524774624.db2.gz QLTSPZQZHZOBFB-NSHDSACASA-N 1 2 258.321 3.277 10 10 CGCELO CNC(=S)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000038522320 344955622 /nfs/dbraw/zinc/95/56/22/344955622.db2.gz CTYTVVLDSOVYNS-UHFFFAOYSA-N 1 2 267.357 3.304 10 10 CGCELO Cc1ccc(Nc2ccc(N)c[nH+]2)c(Br)c1 ZINC000008410383 170335240 /nfs/dbraw/zinc/33/52/40/170335240.db2.gz IRUJTNBEODQSIY-UHFFFAOYSA-N 1 2 278.153 3.478 10 10 CGCELO Nc1ccc(Nc2ccc(Br)cc2)[nH+]c1 ZINC000008419034 170335763 /nfs/dbraw/zinc/33/57/63/170335763.db2.gz JNFFHYSBAJMBGL-UHFFFAOYSA-N 1 2 264.126 3.170 10 10 CGCELO C[C@H](C(=O)OC(C)(C)C)[N@H+](C)Cc1cc(Cl)ccc1O ZINC000131507779 636671699 /nfs/dbraw/zinc/67/16/99/636671699.db2.gz BHOARTGVOSBOGO-SNVBAGLBSA-N 1 2 299.798 3.208 10 10 CGCELO C[C@H](C(=O)OC(C)(C)C)[N@@H+](C)Cc1cc(Cl)ccc1O ZINC000131507779 636671703 /nfs/dbraw/zinc/67/17/03/636671703.db2.gz BHOARTGVOSBOGO-SNVBAGLBSA-N 1 2 299.798 3.208 10 10 CGCELO Oc1c(Br)cc(F)cc1[C@H]1CCCC[NH2+]1 ZINC000218854261 376189669 /nfs/dbraw/zinc/18/96/69/376189669.db2.gz DDSLZSHJEHSTKC-SNVBAGLBSA-N 1 2 274.133 3.108 10 10 CGCELO C[C@H]1CC(C[NH2+]Cc2cccc(Cl)c2O)C[C@H](C)O1 ZINC000281326362 379829824 /nfs/dbraw/zinc/82/98/24/379829824.db2.gz RQBQXTMVRFNBFF-QWRGUYRKSA-N 1 2 283.799 3.339 10 10 CGCELO CO[C@@H]1CCC[C@@H]1[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000050369804 523633211 /nfs/dbraw/zinc/63/32/11/523633211.db2.gz HZKZAYSECYYKJH-NWDGAFQWSA-N 1 2 290.190 3.356 10 10 CGCELO COc1ccc([C@@H](C)Nc2c[nH+]ccc2C)c(O)c1 ZINC000071413530 176159147 /nfs/dbraw/zinc/15/91/47/176159147.db2.gz OFOKQUMJLGWQDU-LLVKDONJSA-N 1 2 258.321 3.277 10 10 CGCELO [NH3+][C@@H](c1cc(Cl)cc(Br)c1O)C1CC1 ZINC000095667980 619726473 /nfs/dbraw/zinc/72/64/73/619726473.db2.gz LYEHSQDXWPQHMQ-SECBINFHSA-N 1 2 276.561 3.218 10 10 CGCELO Cc1cnc([C@@H](C)[NH2+]Cc2c(O)cccc2Cl)o1 ZINC000227555796 620288453 /nfs/dbraw/zinc/28/84/53/620288453.db2.gz BTPQCXMEIPULRZ-SECBINFHSA-N 1 2 266.728 3.193 10 10 CGCELO Cc1cnc([C@@H](C)[NH2+]Cc2cccc(Cl)c2O)o1 ZINC000227555843 623022461 /nfs/dbraw/zinc/02/24/61/623022461.db2.gz DJDIDGOYTULYNP-SECBINFHSA-N 1 2 266.728 3.193 10 10 CGCELO C[C@H]([NH2+][C@@H]1CCC[C@H]2OCC[C@H]21)c1ccc(F)c(F)c1O ZINC000249107537 377463623 /nfs/dbraw/zinc/46/36/23/377463623.db2.gz QTONEMVEKFFMJR-BNQQVVLKSA-N 1 2 297.345 3.279 10 10 CGCELO C[C@@H](Cc1ccc(N)cc1)c1[nH]c2ccccc2[nH+]1 ZINC000020980464 171282641 /nfs/dbraw/zinc/28/26/41/171282641.db2.gz SKSJUUMLHMDSFI-NSHDSACASA-N 1 2 251.333 3.491 10 10 CGCELO Oc1c(Br)cc(Cl)cc1[C@H]1CCC[NH2+]1 ZINC000238710248 346350350 /nfs/dbraw/zinc/35/03/50/346350350.db2.gz WIVMCOOHDCCANP-SECBINFHSA-N 1 2 276.561 3.233 10 10 CGCELO Cc1cc(Nc2ccc(N)c[nH+]2)ccc1Br ZINC000007278206 170275794 /nfs/dbraw/zinc/27/57/94/170275794.db2.gz HJXCHDIRSOSOPT-UHFFFAOYSA-N 1 2 278.153 3.478 10 10 CGCELO CC(C)[C@@H]([NH3+])c1cc(Cl)cc(Br)c1O ZINC000095667966 619726697 /nfs/dbraw/zinc/72/66/97/619726697.db2.gz RJRDWTBQGDRBCL-SECBINFHSA-N 1 2 278.577 3.464 10 10 CGCELO CCC[C@@H]([NH3+])c1cc(F)cc(Br)c1O ZINC000238231994 346348117 /nfs/dbraw/zinc/34/81/17/346348117.db2.gz IQNXSNZIFNJEJG-SECBINFHSA-N 1 2 262.122 3.094 10 10 CGCELO C[C@H]([NH2+][C@@H]1CCC[C@@H]2OCC[C@@H]21)c1ccc(F)c(F)c1O ZINC000249107541 377463526 /nfs/dbraw/zinc/46/35/26/377463526.db2.gz QTONEMVEKFFMJR-FRJFDASCSA-N 1 2 297.345 3.279 10 10 CGCELO C[C@H]([NH2+][C@@H]1[C@@H]2CCO[C@H]2C1(C)C)c1ccc(F)c(F)c1O ZINC000249141637 329905217 /nfs/dbraw/zinc/90/52/17/329905217.db2.gz XYQAHRZOSFDUBD-XTBZUSCZSA-N 1 2 297.345 3.135 10 10 CGCELO [NH3+][C@H](c1ccccc1)c1cc(F)cc(Br)c1O ZINC000757132806 617756614 /nfs/dbraw/zinc/75/66/14/617756614.db2.gz LLFWUMZSCVCAFE-GFCCVEGCSA-N 1 2 296.139 3.342 10 10 CGCELO CCC[C@H]([NH3+])c1c(F)ccc(Br)c1O ZINC000238242427 346348100 /nfs/dbraw/zinc/34/81/00/346348100.db2.gz JUXIRTGEECTICY-QMMMGPOBSA-N 1 2 262.122 3.094 10 10 CGCELO Nc1[nH+]cccc1OCc1ccccc1Br ZINC000034957970 368982954 /nfs/dbraw/zinc/98/29/54/368982954.db2.gz MIQLOWRPIKWJTB-UHFFFAOYSA-N 1 2 279.137 3.005 10 10 CGCELO Cc1cccc(CN2CCc3c([nH+]c(C(C)C)n3C)C2)c1O ZINC000180156818 373972303 /nfs/dbraw/zinc/97/23/03/373972303.db2.gz UVCNTRLQYIYCLL-UHFFFAOYSA-N 1 2 299.418 3.116 10 10 CGCELO COc1ccc(O)c([C@H](C)Nc2ccc[nH+]c2C)c1 ZINC000091495508 327102572 /nfs/dbraw/zinc/10/25/72/327102572.db2.gz MYGMIMHCRQSSKX-JTQLQIEISA-N 1 2 258.321 3.277 10 10 CGCELO C[C@@H]1CC(C[NH2+]Cc2cccc(Cl)c2O)C[C@@H](C)O1 ZINC000281326358 379830342 /nfs/dbraw/zinc/83/03/42/379830342.db2.gz RQBQXTMVRFNBFF-GHMZBOCLSA-N 1 2 283.799 3.339 10 10 CGCELO CC[C@H]1CCCC[N@@H+]1Cc1cc(C(C)=O)ccc1O ZINC000037312859 173114799 /nfs/dbraw/zinc/11/47/99/173114799.db2.gz RUQAPHIUEJQWAP-HNNXBMFYSA-N 1 2 261.365 3.359 10 10 CGCELO CC[C@H]1CCCC[N@H+]1Cc1cc(C(C)=O)ccc1O ZINC000037312859 173114801 /nfs/dbraw/zinc/11/48/01/173114801.db2.gz RUQAPHIUEJQWAP-HNNXBMFYSA-N 1 2 261.365 3.359 10 10 CGCELO COc1ccc(O)c([C@H](C)Nc2ccc(N(C)C)[nH+]c2)c1 ZINC000036989001 524774324 /nfs/dbraw/zinc/77/43/24/524774324.db2.gz MDQLUROXQMKVSL-NSHDSACASA-N 1 2 287.363 3.035 10 10 CGCELO Cc1ccc(O)c(CN2CCc3c([nH+]c(C(C)C)n3C)C2)c1 ZINC000123341837 370911264 /nfs/dbraw/zinc/91/12/64/370911264.db2.gz XQXODAIIQTXFGN-UHFFFAOYSA-N 1 2 299.418 3.116 10 10 CGCELO CC(=O)c1ccc(O)c(C[N@H+]2[C@H](C)CCC[C@@H]2C)c1 ZINC000037312831 173115305 /nfs/dbraw/zinc/11/53/05/173115305.db2.gz QIUCQQYMAPUVMF-TXEJJXNPSA-N 1 2 261.365 3.358 10 10 CGCELO CC(=O)c1ccc(O)c(C[N@@H+]2[C@H](C)CCC[C@@H]2C)c1 ZINC000037312831 173115307 /nfs/dbraw/zinc/11/53/07/173115307.db2.gz QIUCQQYMAPUVMF-TXEJJXNPSA-N 1 2 261.365 3.358 10 10 CGCELO Nc1[nH+]cccc1OCc1csc2ccccc12 ZINC000038525918 174143794 /nfs/dbraw/zinc/14/37/94/174143794.db2.gz ZSARFUOFCBTVSL-UHFFFAOYSA-N 1 2 256.330 3.458 10 10 CGCELO C[C@H]([NH2+][C@@H]1C[C@H]1C)c1cc(Br)cc(F)c1O ZINC000134918109 637050312 /nfs/dbraw/zinc/05/03/12/637050312.db2.gz VYPMOFNWXQWHFZ-PTZCXBDSSA-N 1 2 288.160 3.353 10 10 CGCELO CC[C@@H]1CCCC[N@@H+]1Cc1cc(C(C)=O)ccc1O ZINC000037312858 173114756 /nfs/dbraw/zinc/11/47/56/173114756.db2.gz RUQAPHIUEJQWAP-OAHLLOKOSA-N 1 2 261.365 3.359 10 10 CGCELO CC[C@@H]1CCCC[N@H+]1Cc1cc(C(C)=O)ccc1O ZINC000037312858 173114757 /nfs/dbraw/zinc/11/47/57/173114757.db2.gz RUQAPHIUEJQWAP-OAHLLOKOSA-N 1 2 261.365 3.359 10 10 CGCELO Cc1ccc2c(c1)[nH+]c(Cc1ccc(N)cc1)n2C ZINC000037437724 173208324 /nfs/dbraw/zinc/20/83/24/173208324.db2.gz KURBGTGOSXMETE-UHFFFAOYSA-N 1 2 251.333 3.055 10 10 CGCELO Oc1ccc(Cl)c(F)c1C[NH2+][C@@H]1COc2ccccc21 ZINC000190959948 329403404 /nfs/dbraw/zinc/40/34/04/329403404.db2.gz PANOEDOIJVQFKI-GFCCVEGCSA-N 1 2 293.725 3.408 10 10 CGCELO CCCOc1cc(N2CCCSCC2)ccc1[NH3+] ZINC000104245067 185941878 /nfs/dbraw/zinc/94/18/78/185941878.db2.gz JSCKWGFYWLISSP-UHFFFAOYSA-N 1 2 266.410 3.001 10 10 CGCELO C[C@@H]1C[N@@H+]2CCCC[C@H]2CN1Cc1cccc(Cl)c1O ZINC000252728657 640860803 /nfs/dbraw/zinc/86/08/03/640860803.db2.gz CEQZZINUZGWXKQ-OCCSQVGLSA-N 1 2 294.826 3.104 10 10 CGCELO C[C@@H]1C[N@H+]2CCCC[C@H]2CN1Cc1cccc(Cl)c1O ZINC000252728657 640860805 /nfs/dbraw/zinc/86/08/05/640860805.db2.gz CEQZZINUZGWXKQ-OCCSQVGLSA-N 1 2 294.826 3.104 10 10 CGCELO CCOc1ccc(OCC)c(Nc2ccc(N)c[nH+]2)c1 ZINC000034964465 368984107 /nfs/dbraw/zinc/98/41/07/368984107.db2.gz KJTJVTLCTYRGCN-UHFFFAOYSA-N 1 2 273.336 3.205 10 10 CGCELO Oc1c(Cl)cccc1C[N@@H+]1CCO[C@H]2CCCC[C@H]21 ZINC000228174508 376430568 /nfs/dbraw/zinc/43/05/68/376430568.db2.gz UKLYIFYFVAPHRI-KGLIPLIRSA-N 1 2 281.783 3.189 10 10 CGCELO Oc1c(Cl)cccc1C[N@H+]1CCO[C@H]2CCCC[C@H]21 ZINC000228174508 376430573 /nfs/dbraw/zinc/43/05/73/376430573.db2.gz UKLYIFYFVAPHRI-KGLIPLIRSA-N 1 2 281.783 3.189 10 10 CGCELO Oc1c(Cl)cccc1C[N@@H+]1CCO[C@H]2CCCC[C@@H]21 ZINC000124553169 392435556 /nfs/dbraw/zinc/43/55/56/392435556.db2.gz UKLYIFYFVAPHRI-KBPBESRZSA-N 1 2 281.783 3.189 10 10 CGCELO Oc1c(Cl)cccc1C[N@H+]1CCO[C@H]2CCCC[C@@H]21 ZINC000124553169 392435558 /nfs/dbraw/zinc/43/55/58/392435558.db2.gz UKLYIFYFVAPHRI-KBPBESRZSA-N 1 2 281.783 3.189 10 10 CGCELO [NH3+][C@H](c1ccccc1)c1cc(F)cc(Cl)c1O ZINC000757146928 617805246 /nfs/dbraw/zinc/80/52/46/617805246.db2.gz VZAWHKRFRZOQER-GFCCVEGCSA-N 1 2 251.688 3.233 10 10 CGCELO [NH3+][C@@H](c1cc(Br)cc(Cl)c1O)C1CC1 ZINC000095716367 640814638 /nfs/dbraw/zinc/81/46/38/640814638.db2.gz NHQMHPRTARNCBZ-SECBINFHSA-N 1 2 276.561 3.218 10 10 CGCELO [NH3+][C@@H](CC(F)F)c1cc(Cl)cc(Cl)c1O ZINC000575437900 377909813 /nfs/dbraw/zinc/90/98/13/377909813.db2.gz CHYBSKGIANYNFO-ZETCQYMHSA-N 1 2 256.079 3.354 10 10 CGCELO Nc1ccc(Nc2ccccc2Br)[nH+]c1 ZINC000008435836 170336442 /nfs/dbraw/zinc/33/64/42/170336442.db2.gz XUFSFLSUMJTKPV-UHFFFAOYSA-N 1 2 264.126 3.170 10 10 CGCELO [NH3+][C@@H](c1ccccc1)c1cc(F)cc(Cl)c1O ZINC000757146935 617805060 /nfs/dbraw/zinc/80/50/60/617805060.db2.gz VZAWHKRFRZOQER-LBPRGKRZSA-N 1 2 251.688 3.233 10 10 CGCELO Oc1c(Br)cc(F)cc1[C@@H]1CCCC[NH2+]1 ZINC000218854181 376189766 /nfs/dbraw/zinc/18/97/66/376189766.db2.gz DDSLZSHJEHSTKC-JTQLQIEISA-N 1 2 274.133 3.108 10 10 CGCELO Nc1ccc(Nc2ccccc2OC(F)F)[nH+]c1 ZINC000034963543 171907253 /nfs/dbraw/zinc/90/72/53/171907253.db2.gz PDIGOHIVFZTHLR-UHFFFAOYSA-N 1 2 251.236 3.009 10 10 CGCELO CCOc1cccc(CNc2c[nH+]ccc2C)c1O ZINC000071413382 176158555 /nfs/dbraw/zinc/15/85/55/176158555.db2.gz VCHMIJVCGPHSBY-UHFFFAOYSA-N 1 2 258.321 3.106 10 10 CGCELO Nc1ccc(Nc2cccc(Br)c2)[nH+]c1 ZINC000008418226 170335700 /nfs/dbraw/zinc/33/57/00/170335700.db2.gz YLPFOMNDGYLYCH-UHFFFAOYSA-N 1 2 264.126 3.170 10 10 CGCELO C[C@H]([NH2+][C@H]1C[C@@H]1C)c1cc(Br)c(F)cc1O ZINC000134918170 637050338 /nfs/dbraw/zinc/05/03/38/637050338.db2.gz WAYFBGHTLPTMKA-HFJPGXAFSA-N 1 2 288.160 3.353 10 10 CGCELO CC[NH+](CC)c1ccc(Cn2nnc3ccccc32)cc1 ZINC000005311807 170085201 /nfs/dbraw/zinc/08/52/01/170085201.db2.gz JEVJEAIDFYWTOE-UHFFFAOYSA-N 1 2 280.375 3.326 10 10 CGCELO C[C@H]([NH2+][C@@H]1CCC[C@@H]2OCC[C@H]21)c1ccc(F)c(F)c1O ZINC000249107544 329904634 /nfs/dbraw/zinc/90/46/34/329904634.db2.gz QTONEMVEKFFMJR-VMXABPDPSA-N 1 2 297.345 3.279 10 10 CGCELO Nc1[nH+]cccc1OCc1cccc(Br)c1 ZINC000034057514 368970928 /nfs/dbraw/zinc/97/09/28/368970928.db2.gz KQYAARNTDVWHSL-UHFFFAOYSA-N 1 2 279.137 3.005 10 10 CGCELO Nc1[nH+]cccc1OCc1ccc(Br)cc1F ZINC000035284927 172103177 /nfs/dbraw/zinc/10/31/77/172103177.db2.gz NEMSAMUFUVQKDJ-UHFFFAOYSA-N 1 2 297.127 3.144 10 10 CGCELO CC[C@H]([NH3+])c1cc(Cl)cc(Br)c1O ZINC000060309439 345212841 /nfs/dbraw/zinc/21/28/41/345212841.db2.gz QYKCDUWLAFEYAZ-QMMMGPOBSA-N 1 2 264.550 3.218 10 10 CGCELO Nc1ccc(Oc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000167135111 346188323 /nfs/dbraw/zinc/18/83/23/346188323.db2.gz UATCQYLZFCTIML-UHFFFAOYSA-N 1 2 251.289 3.247 10 10 CGCELO CCC[C@@H]([NH3+])c1ccc(Br)c(F)c1O ZINC000238233729 346348409 /nfs/dbraw/zinc/34/84/09/346348409.db2.gz XPEWSFZXPGWWMM-MRVPVSSYSA-N 1 2 262.122 3.094 10 10 CGCELO CC(=O)c1ccc(O)c(C[NH+]2[C@@H](C)CCC[C@@H]2C)c1 ZINC000037312832 173114830 /nfs/dbraw/zinc/11/48/30/173114830.db2.gz QIUCQQYMAPUVMF-RYUDHWBXSA-N 1 2 261.365 3.358 10 10 CGCELO [NH3+][C@H](c1cc(Br)cc(Cl)c1O)C1CC1 ZINC000095706561 640814451 /nfs/dbraw/zinc/81/44/51/640814451.db2.gz NHQMHPRTARNCBZ-VIFPVBQESA-N 1 2 276.561 3.218 10 10 CGCELO Oc1c(Cl)ccc(Br)c1[C@H]1CCC[NH2+]1 ZINC000306362886 346453460 /nfs/dbraw/zinc/45/34/60/346453460.db2.gz VIWZFWFDNUFDIK-MRVPVSSYSA-N 1 2 276.561 3.233 10 10 CGCELO C[C@@H]1C[C@@H](C[NH2+]Cc2cccc(Cl)c2O)C[C@H](C)O1 ZINC000281326366 379829746 /nfs/dbraw/zinc/82/97/46/379829746.db2.gz RQBQXTMVRFNBFF-ZSBIGDGJSA-N 1 2 283.799 3.339 10 10 CGCELO Oc1c(Cl)cccc1C[N@@H+]1CCO[C@@H]2CCCC[C@@H]21 ZINC000124553389 392435308 /nfs/dbraw/zinc/43/53/08/392435308.db2.gz UKLYIFYFVAPHRI-UONOGXRCSA-N 1 2 281.783 3.189 10 10 CGCELO Oc1c(Cl)cccc1C[N@H+]1CCO[C@@H]2CCCC[C@@H]21 ZINC000124553389 392435313 /nfs/dbraw/zinc/43/53/13/392435313.db2.gz UKLYIFYFVAPHRI-UONOGXRCSA-N 1 2 281.783 3.189 10 10 CGCELO Cc1ccc(Nc2ccc(N)c[nH+]2)cc1Br ZINC000019951335 170939608 /nfs/dbraw/zinc/93/96/08/170939608.db2.gz HNEHBRZPXDXDSN-UHFFFAOYSA-N 1 2 278.153 3.478 10 10 CGCELO CC(C)[C@H]([NH3+])c1cc(Cl)cc(Br)c1O ZINC000095684173 640814319 /nfs/dbraw/zinc/81/43/19/640814319.db2.gz RJRDWTBQGDRBCL-VIFPVBQESA-N 1 2 278.577 3.464 10 10 CGCELO Cc1[nH+]c2ccccc2n1CCc1ccc(N)cc1 ZINC000035677222 172347856 /nfs/dbraw/zinc/34/78/56/172347856.db2.gz YGFPOZVIDMEZKC-UHFFFAOYSA-N 1 2 251.333 3.170 10 10 CGCELO Oc1c(Cl)cc(Cl)cc1C[NH2+]CC[C@@H]1CCCO1 ZINC000038095642 174109420 /nfs/dbraw/zinc/10/94/20/174109420.db2.gz WLBBNYIBKTUOGE-NSHDSACASA-N 1 2 290.190 3.358 10 10 CGCELO COc1cc2cc[nH+]c(Cc3ccc(N)cc3)c2cc1OC ZINC000029481483 368896633 /nfs/dbraw/zinc/89/66/33/368896633.db2.gz INCVAKSOHZPZEU-UHFFFAOYSA-N 1 2 294.354 3.425 10 10 CGCELO COc1ccc(O)c([C@@H](C)Nc2c[nH+]ccc2C)c1 ZINC000071413358 524770435 /nfs/dbraw/zinc/77/04/35/524770435.db2.gz QLTSPZQZHZOBFB-LLVKDONJSA-N 1 2 258.321 3.277 10 10 CGCELO Nc1[nH+]cccc1OCc1ccc(F)c(Br)c1 ZINC000020483731 171223588 /nfs/dbraw/zinc/22/35/88/171223588.db2.gz HGUCSAJNKNUHRA-UHFFFAOYSA-N 1 2 297.127 3.144 10 10 CGCELO C[C@H]([NH2+][C@H]1C[C@H]1C)c1cc(Br)cc(F)c1O ZINC000134918072 637049343 /nfs/dbraw/zinc/04/93/43/637049343.db2.gz VYPMOFNWXQWHFZ-BUYFANAVSA-N 1 2 288.160 3.353 10 10 CGCELO CCC[C@H]([NH3+])c1ccc(F)c(Br)c1O ZINC000238246966 346348289 /nfs/dbraw/zinc/34/82/89/346348289.db2.gz VBSIZOIVIKVYFX-QMMMGPOBSA-N 1 2 262.122 3.094 10 10 CGCELO Oc1c(Cl)cccc1C[N@@H+]1CCO[C@@H]2CCCC[C@H]21 ZINC000228174493 376430800 /nfs/dbraw/zinc/43/08/00/376430800.db2.gz UKLYIFYFVAPHRI-ZIAGYGMSSA-N 1 2 281.783 3.189 10 10 CGCELO Oc1c(Cl)cccc1C[N@H+]1CCO[C@@H]2CCCC[C@H]21 ZINC000228174493 376430806 /nfs/dbraw/zinc/43/08/06/376430806.db2.gz UKLYIFYFVAPHRI-ZIAGYGMSSA-N 1 2 281.783 3.189 10 10 CGCELO C[C@H]1C[N@@H+]2CCCC[C@@H]2CN1Cc1cccc(Cl)c1O ZINC000158034570 622995489 /nfs/dbraw/zinc/99/54/89/622995489.db2.gz CEQZZINUZGWXKQ-GXTWGEPZSA-N 1 2 294.826 3.104 10 10 CGCELO C[C@H]1C[N@H+]2CCCC[C@@H]2CN1Cc1cccc(Cl)c1O ZINC000158034570 622995493 /nfs/dbraw/zinc/99/54/93/622995493.db2.gz CEQZZINUZGWXKQ-GXTWGEPZSA-N 1 2 294.826 3.104 10 10 CGCELO CC(C)C[N@@H+]1CCC[C@@H]1CN[C@@H](C)c1ccccc1O ZINC000183627452 625098744 /nfs/dbraw/zinc/09/87/44/625098744.db2.gz GMOVBCWLMHQRPI-LSDHHAIUSA-N 1 2 276.424 3.163 10 10 CGCELO CC(C)C[N@H+]1CCC[C@@H]1CN[C@@H](C)c1ccccc1O ZINC000183627452 625098750 /nfs/dbraw/zinc/09/87/50/625098750.db2.gz GMOVBCWLMHQRPI-LSDHHAIUSA-N 1 2 276.424 3.163 10 10 CGCELO