smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([O-])c([C@@H](C)[NH2+]Cc2ccc(-c3ccccc3)s2)c1 ZINC000328595608 258042996 /nfs/dbraw/zinc/04/29/96/258042996.db2.gz ZBNIIANCOZUOBB-CQSZACIVSA-N 0 3 339.460 4.980 50 10 EJCAHN O=C(c1cccc2ccccc21)[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000014949234 563767718 /nfs/dbraw/zinc/76/77/18/563767718.db2.gz MEIAQQFRUJWHHT-LJQANCHMSA-N 0 3 345.442 4.640 50 10 EJCAHN O=C(c1cccc2ccccc21)[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000014949234 563767722 /nfs/dbraw/zinc/76/77/22/563767722.db2.gz MEIAQQFRUJWHHT-LJQANCHMSA-N 0 3 345.442 4.640 50 10 EJCAHN Cc1cccc(N2CC[N@@H+](Cc3c([O-])ccc4ccccc43)C[C@@H]2C)c1 ZINC000023486629 563866950 /nfs/dbraw/zinc/86/69/50/563866950.db2.gz QYWCDPIJNLVKNP-SFHVURJKSA-N 0 3 346.474 4.565 50 10 EJCAHN Cc1cccc(N2CC[N@H+](Cc3c([O-])ccc4ccccc43)C[C@@H]2C)c1 ZINC000023486629 563866952 /nfs/dbraw/zinc/86/69/52/563866952.db2.gz QYWCDPIJNLVKNP-SFHVURJKSA-N 0 3 346.474 4.565 50 10 EJCAHN Cc1cccc(N2CC[N@@H+](Cc3c([O-])ccc4ccccc43)C[C@H]2C)c1 ZINC000012547048 564058955 /nfs/dbraw/zinc/05/89/55/564058955.db2.gz QYWCDPIJNLVKNP-GOSISDBHSA-N 0 3 346.474 4.565 50 10 EJCAHN Cc1cccc(N2CC[N@H+](Cc3c([O-])ccc4ccccc43)C[C@H]2C)c1 ZINC000012547048 564058956 /nfs/dbraw/zinc/05/89/56/564058956.db2.gz QYWCDPIJNLVKNP-GOSISDBHSA-N 0 3 346.474 4.565 50 10 EJCAHN COc1cccc([O-])c1C[N@H+](Cc1cccnc1)C1CCCCCC1 ZINC000055109429 214275054 /nfs/dbraw/zinc/27/50/54/214275054.db2.gz FEMQHRDBWVBOSH-UHFFFAOYSA-N 0 3 340.467 4.521 50 10 EJCAHN COc1cccc([O-])c1C[N@@H+](Cc1cccnc1)C1CCCCCC1 ZINC000055109429 214275055 /nfs/dbraw/zinc/27/50/55/214275055.db2.gz FEMQHRDBWVBOSH-UHFFFAOYSA-N 0 3 340.467 4.521 50 10 EJCAHN COC(=O)c1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000004015368 563492108 /nfs/dbraw/zinc/49/21/08/563492108.db2.gz MLKVTCNOWUQOQC-UHFFFAOYSA-N 0 3 328.371 4.918 50 10 EJCAHN c1[nH]c2ccccc2c1CCNc1ccc(Nc2ccncc2)cc1 ZINC000015965745 563801404 /nfs/dbraw/zinc/80/14/04/563801404.db2.gz CEGSUKYESLWKJP-UHFFFAOYSA-N 0 3 328.419 4.961 50 10 investigational EJCAHN COc1ccc([C@H]2CCC[N@@H+]2Cc2c([O-])ccc3ccccc32)cc1 ZINC000016359739 563809231 /nfs/dbraw/zinc/80/92/31/563809231.db2.gz XOIPTCAGDHENIA-OAQYLSRUSA-N 0 3 333.431 4.891 50 10 EJCAHN COc1ccc([C@H]2CCC[N@H+]2Cc2c([O-])ccc3ccccc32)cc1 ZINC000016359739 563809235 /nfs/dbraw/zinc/80/92/35/563809235.db2.gz XOIPTCAGDHENIA-OAQYLSRUSA-N 0 3 333.431 4.891 50 10 EJCAHN COc1ccc([C@H]2CCCCC[N@@H+]2Cc2cccc(OC)c2[O-])cc1 ZINC000033087299 563915154 /nfs/dbraw/zinc/91/51/54/563915154.db2.gz OIOKZZVVQKBMBO-LJQANCHMSA-N 0 3 341.451 4.527 50 10 EJCAHN COc1ccc([C@H]2CCCCC[N@H+]2Cc2cccc(OC)c2[O-])cc1 ZINC000033087299 563915155 /nfs/dbraw/zinc/91/51/55/563915155.db2.gz OIOKZZVVQKBMBO-LJQANCHMSA-N 0 3 341.451 4.527 50 10 EJCAHN Cc1cc(O)c(CN2C[C@@H](c3ccccc3)O[C@@H](C)C2)cc1C(C)C ZINC000084077002 564066220 /nfs/dbraw/zinc/06/62/20/564066220.db2.gz FTXIGJPRYUEMAT-JTSKRJEESA-N 0 3 339.479 4.786 50 10 EJCAHN Cc1cc([O-])c(C[NH+]2CCC(c3nc4ccccc4o3)CC2)cc1C ZINC000022340335 202084728 /nfs/dbraw/zinc/08/47/28/202084728.db2.gz FJTXKOQQLUXGEN-UHFFFAOYSA-N 0 3 336.435 4.530 50 10 EJCAHN Cc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[O-])cc1C ZINC000037523158 202345772 /nfs/dbraw/zinc/34/57/72/202345772.db2.gz IDZCJQLZDYJBLG-QHCPKHFHSA-N 0 3 346.474 4.806 50 10 EJCAHN Cc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[O-])cc1C ZINC000037523158 202345775 /nfs/dbraw/zinc/34/57/75/202345775.db2.gz IDZCJQLZDYJBLG-QHCPKHFHSA-N 0 3 346.474 4.806 50 10 EJCAHN CCc1onc(C)c1[C@@H]1CCCN1Cc1ccc(N(CC)CC)cc1 ZINC000015866946 563798298 /nfs/dbraw/zinc/79/82/98/563798298.db2.gz SYDQHDKSQFCSTK-IBGZPJMESA-N 0 3 341.499 4.729 50 10 EJCAHN CCOc1cccc(CN[C@H](C)c2ccc(Cl)cc2Cl)c1O ZINC000058441063 564050373 /nfs/dbraw/zinc/05/03/73/564050373.db2.gz NXSKKMDBXNGWAN-LLVKDONJSA-N 0 3 340.250 4.949 50 10 EJCAHN COc1ccc2ccc([O-])c(C[N@@H+]3CCC[C@H]3c3cccs3)c2c1 ZINC000008230187 564163671 /nfs/dbraw/zinc/16/36/71/564163671.db2.gz XSUILUGUNUPERI-SFHVURJKSA-N 0 3 339.460 4.953 50 10 EJCAHN COc1ccc2ccc([O-])c(C[N@H+]3CCC[C@H]3c3cccs3)c2c1 ZINC000008230187 564163672 /nfs/dbraw/zinc/16/36/72/564163672.db2.gz XSUILUGUNUPERI-SFHVURJKSA-N 0 3 339.460 4.953 50 10 EJCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCC(OCc2ccccc2)CC1 ZINC000040019941 213251653 /nfs/dbraw/zinc/25/16/53/213251653.db2.gz MADAYTJYAGJOBY-UHFFFAOYSA-N 0 3 347.458 4.727 50 10 EJCAHN COc1ccc([C@@H]2CCCCC[N@@H+]2Cc2cccc(OC)c2[O-])cc1 ZINC000033087298 202249068 /nfs/dbraw/zinc/24/90/68/202249068.db2.gz OIOKZZVVQKBMBO-IBGZPJMESA-N 0 3 341.451 4.527 50 10 EJCAHN COc1ccc([C@@H]2CCCCC[N@H+]2Cc2cccc(OC)c2[O-])cc1 ZINC000033087298 202249072 /nfs/dbraw/zinc/24/90/72/202249072.db2.gz OIOKZZVVQKBMBO-IBGZPJMESA-N 0 3 341.451 4.527 50 10 EJCAHN CN(C)c1ccc(/C=C/CN2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000000213367 563261500 /nfs/dbraw/zinc/26/15/00/563261500.db2.gz IDTPQVAYSUERLR-ONEGZZNKSA-N 0 3 336.454 4.694 50 10 EJCAHN CCN(CC)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000000277403 563271089 /nfs/dbraw/zinc/27/10/89/563271089.db2.gz JFDUNNTVXUDHSF-UHFFFAOYSA-N 0 3 338.470 4.961 50 10 EJCAHN COc1cccc(C[N@@H+]2CCCCC[C@@H]2c2ccc(C)cc2)c1[O-] ZINC000033087294 563915142 /nfs/dbraw/zinc/91/51/42/563915142.db2.gz KCEHGGLANZJRFF-LJQANCHMSA-N 0 3 325.452 4.827 50 10 EJCAHN COc1cccc(C[N@H+]2CCCCC[C@@H]2c2ccc(C)cc2)c1[O-] ZINC000033087294 563915143 /nfs/dbraw/zinc/91/51/43/563915143.db2.gz KCEHGGLANZJRFF-LJQANCHMSA-N 0 3 325.452 4.827 50 10 EJCAHN Cc1cc(O)c(CN2C[C@@H](C)O[C@H](c3ccccc3)C2)cc1C(C)C ZINC000063126092 564056560 /nfs/dbraw/zinc/05/65/60/564056560.db2.gz FTXIGJPRYUEMAT-VGSWGCGISA-N 0 3 339.479 4.786 50 10 EJCAHN COc1ccc(C[N@H+](Cc2c([O-])ccc3ccccc32)C2CC2)cc1 ZINC000008148308 564163214 /nfs/dbraw/zinc/16/32/14/564163214.db2.gz LMVGCUYSAPFRQG-UHFFFAOYSA-N 0 3 333.431 4.719 50 10 EJCAHN COc1ccc(C[N@@H+](Cc2c([O-])ccc3ccccc32)C2CC2)cc1 ZINC000008148308 564163215 /nfs/dbraw/zinc/16/32/15/564163215.db2.gz LMVGCUYSAPFRQG-UHFFFAOYSA-N 0 3 333.431 4.719 50 10 EJCAHN COc1ccc(NN=C2C=C(C)C(=O)C(CN3CCCC3)=C2)cc1 ZINC000004301020 210163293 /nfs/dbraw/zinc/16/32/93/210163293.db2.gz DZZYOJHRUHWCJX-QZQOTICOSA-N 0 3 325.412 4.720 50 10 EJCAHN CC[C@@H]([NH2+]Cc1c(Cl)ccc2cccnc21)c1ccccc1[O-] ZINC000095985122 218490954 /nfs/dbraw/zinc/49/09/54/218490954.db2.gz PLMOJEGERADDMS-QGZVFWFLSA-N 0 3 326.827 4.835 50 10 EJCAHN O=C(c1cccc2ccccc21)[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000014949237 563767664 /nfs/dbraw/zinc/76/76/64/563767664.db2.gz MEIAQQFRUJWHHT-IBGZPJMESA-N 0 3 345.442 4.640 50 10 EJCAHN O=C(c1cccc2ccccc21)[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000014949237 563767667 /nfs/dbraw/zinc/76/76/67/563767667.db2.gz MEIAQQFRUJWHHT-IBGZPJMESA-N 0 3 345.442 4.640 50 10 EJCAHN COC(=O)c1ccccc1Nc1c2ccccc2nc2ccccc21 ZINC000005234392 564001378 /nfs/dbraw/zinc/00/13/78/564001378.db2.gz XIEPTRZXCXXNJM-UHFFFAOYSA-N 0 3 328.371 4.918 50 10 EJCAHN Cc1cc(O)c(CN2C[C@H](C)O[C@@H](c3ccccc3)C2)cc1C(C)C ZINC000107342343 564026891 /nfs/dbraw/zinc/02/68/91/564026891.db2.gz FTXIGJPRYUEMAT-HTAPYJJXSA-N 0 3 339.479 4.786 50 10 EJCAHN COc1ccc2ccc([O-])c(C[N@H+](C)Cc3sccc3C)c2c1 ZINC000007734491 564122378 /nfs/dbraw/zinc/12/23/78/564122378.db2.gz LEJJWKHJNUUWKN-UHFFFAOYSA-N 0 3 327.449 4.556 50 10 EJCAHN COc1ccc2ccc([O-])c(C[N@@H+](C)Cc3sccc3C)c2c1 ZINC000007734491 564122379 /nfs/dbraw/zinc/12/23/79/564122379.db2.gz LEJJWKHJNUUWKN-UHFFFAOYSA-N 0 3 327.449 4.556 50 10 EJCAHN Cc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cc(C)ccc2[O-])cc1 ZINC000036347280 213085917 /nfs/dbraw/zinc/08/59/17/213085917.db2.gz QHJSSEGANQZPEI-HSZRJFAPSA-N 0 3 346.474 4.806 50 10 EJCAHN Cc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cc(C)ccc2[O-])cc1 ZINC000036347280 213085920 /nfs/dbraw/zinc/08/59/20/213085920.db2.gz QHJSSEGANQZPEI-HSZRJFAPSA-N 0 3 346.474 4.806 50 10 EJCAHN Cc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2cc(C)ccc2[O-])cc1 ZINC000036347281 213085040 /nfs/dbraw/zinc/08/50/40/213085040.db2.gz QHJSSEGANQZPEI-QHCPKHFHSA-N 0 3 346.474 4.806 50 10 EJCAHN Cc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cc(C)ccc2[O-])cc1 ZINC000036347281 213085043 /nfs/dbraw/zinc/08/50/43/213085043.db2.gz QHJSSEGANQZPEI-QHCPKHFHSA-N 0 3 346.474 4.806 50 10 EJCAHN CCOc1cccc(C[N@@H+]2CCCCC[C@@H]2c2cccs2)c1[O-] ZINC000033087242 563914942 /nfs/dbraw/zinc/91/49/42/563914942.db2.gz NCXDVPPJAOYUQV-MRXNPFEDSA-N 0 3 331.481 4.970 50 10 EJCAHN CCOc1cccc(C[N@H+]2CCCCC[C@@H]2c2cccs2)c1[O-] ZINC000033087242 563914944 /nfs/dbraw/zinc/91/49/44/563914944.db2.gz NCXDVPPJAOYUQV-MRXNPFEDSA-N 0 3 331.481 4.970 50 10 EJCAHN COc1ccc([O-])c([C@H](C)[NH2+]Cc2ccc(-c3ccccc3)s2)c1 ZINC000328595607 258043067 /nfs/dbraw/zinc/04/30/67/258043067.db2.gz ZBNIIANCOZUOBB-AWEZNQCLSA-N 0 3 339.460 4.980 50 10 EJCAHN COc1ccc(NN=C2C=CC(=O)C(CN3CCCCC3)=C2)cc1 ZINC000004301014 563499342 /nfs/dbraw/zinc/49/93/42/563499342.db2.gz KRNFYVDKTJAYJS-QZQOTICOSA-N 0 3 325.412 4.802 50 10 EJCAHN [O-]c1ccc(-c2cccnc2)cc1C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000014985074 563770458 /nfs/dbraw/zinc/77/04/58/563770458.db2.gz NZYPNVCFHYLEDS-UHFFFAOYSA-N 0 3 342.442 4.744 50 10 EJCAHN [O-]c1ccc(-c2cccnc2)cc1C[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000014985074 563770460 /nfs/dbraw/zinc/77/04/60/563770460.db2.gz NZYPNVCFHYLEDS-UHFFFAOYSA-N 0 3 342.442 4.744 50 10 EJCAHN CCOc1cccc(CN[C@@H](C)c2ccc(Cl)c(Cl)c2)c1O ZINC000058440399 564050349 /nfs/dbraw/zinc/05/03/49/564050349.db2.gz UJZUOJJUMYOWHS-NSHDSACASA-N 0 3 340.250 4.949 50 10 EJCAHN COc1cccc(C[N@@H+]2CCCCC[C@H]2c2ccc(C)s2)c1[O-] ZINC000033087305 563915109 /nfs/dbraw/zinc/91/51/09/563915109.db2.gz HUPLMWKFWCQQKN-INIZCTEOSA-N 0 3 331.481 4.888 50 10 EJCAHN COc1cccc(C[N@H+]2CCCCC[C@H]2c2ccc(C)s2)c1[O-] ZINC000033087305 563915110 /nfs/dbraw/zinc/91/51/10/563915110.db2.gz HUPLMWKFWCQQKN-INIZCTEOSA-N 0 3 331.481 4.888 50 10 EJCAHN COc1cccc(C[N@@H+]2CCCCC[C@H]2c2cccc(C)c2)c1[O-] ZINC000033087297 563915166 /nfs/dbraw/zinc/91/51/66/563915166.db2.gz CGFIFZMKNIUEJG-IBGZPJMESA-N 0 3 325.452 4.827 50 10 EJCAHN COc1cccc(C[N@H+]2CCCCC[C@H]2c2cccc(C)c2)c1[O-] ZINC000033087297 563915168 /nfs/dbraw/zinc/91/51/68/563915168.db2.gz CGFIFZMKNIUEJG-IBGZPJMESA-N 0 3 325.452 4.827 50 10 EJCAHN CCOc1cccc(CN[C@@H](C)c2ccc(Cl)cc2Cl)c1O ZINC000058441061 564050358 /nfs/dbraw/zinc/05/03/58/564050358.db2.gz NXSKKMDBXNGWAN-NSHDSACASA-N 0 3 340.250 4.949 50 10 EJCAHN CC[C@H]([NH2+]Cc1c(Cl)ccc2cccnc21)c1ccccc1[O-] ZINC000095985121 564143910 /nfs/dbraw/zinc/14/39/10/564143910.db2.gz PLMOJEGERADDMS-KRWDZBQOSA-N 0 3 326.827 4.835 50 10 EJCAHN CC[C@@H](NCc1ccc2c(c1)CCO2)c1ccc(Br)cc1 ZINC000037363269 213142068 /nfs/dbraw/zinc/14/20/68/213142068.db2.gz QNMIQCRDDJEMBW-QGZVFWFLSA-N 0 3 346.268 4.625 50 10 EJCAHN CC(C)n1cc(C[N@H+](Cc2ccccc2[O-])C2CCCCC2)cn1 ZINC000095453776 218397156 /nfs/dbraw/zinc/39/71/56/218397156.db2.gz SNIRQSVXQQUDJE-UHFFFAOYSA-N 0 3 327.472 4.505 50 10 EJCAHN CC(C)n1cc(C[N@@H+](Cc2ccccc2[O-])C2CCCCC2)cn1 ZINC000095453776 218397158 /nfs/dbraw/zinc/39/71/58/218397158.db2.gz SNIRQSVXQQUDJE-UHFFFAOYSA-N 0 3 327.472 4.505 50 10 EJCAHN [O-]c1ccc(-c2ccc(F)cc2)cc1C[N@@H+]1CCc2ccccc2C1 ZINC000299794591 258099353 /nfs/dbraw/zinc/09/93/53/258099353.db2.gz KGTDCAQOTMOPFU-UHFFFAOYSA-N 0 3 333.406 4.757 50 10 EJCAHN [O-]c1ccc(-c2ccc(F)cc2)cc1C[N@H+]1CCc2ccccc2C1 ZINC000299794591 258099355 /nfs/dbraw/zinc/09/93/55/258099355.db2.gz KGTDCAQOTMOPFU-UHFFFAOYSA-N 0 3 333.406 4.757 50 10 EJCAHN CCOc1cccc(CN[C@H](C)c2ccc(Cl)c(Cl)c2)c1O ZINC000058440401 564050355 /nfs/dbraw/zinc/05/03/55/564050355.db2.gz UJZUOJJUMYOWHS-LLVKDONJSA-N 0 3 340.250 4.949 50 10 EJCAHN COc1ccc2ccc([O-])c(C[N@@H+]3CCC[C@@H]3c3cccs3)c2c1 ZINC000008230183 564163689 /nfs/dbraw/zinc/16/36/89/564163689.db2.gz XSUILUGUNUPERI-GOSISDBHSA-N 0 3 339.460 4.953 50 10 EJCAHN COc1ccc2ccc([O-])c(C[N@H+]3CCC[C@@H]3c3cccs3)c2c1 ZINC000008230183 564163690 /nfs/dbraw/zinc/16/36/90/564163690.db2.gz XSUILUGUNUPERI-GOSISDBHSA-N 0 3 339.460 4.953 50 10 EJCAHN COc1cccc(C[N@@H+]2CCCCC[C@@H]2c2cccc(F)c2)c1[O-] ZINC000033087306 202249626 /nfs/dbraw/zinc/24/96/26/202249626.db2.gz QOGDYJZYVNHOPC-GOSISDBHSA-N 0 3 329.415 4.657 50 10 EJCAHN COc1cccc(C[N@H+]2CCCCC[C@@H]2c2cccc(F)c2)c1[O-] ZINC000033087306 202249629 /nfs/dbraw/zinc/24/96/29/202249629.db2.gz QOGDYJZYVNHOPC-GOSISDBHSA-N 0 3 329.415 4.657 50 10 EJCAHN COc1ccc(N2CCN(CCC3=C(C)CCCC3(C)C)CC2)cc1 ZINC000000212210 563261108 /nfs/dbraw/zinc/26/11/08/563261108.db2.gz JRUSBIRBMWIHNQ-UHFFFAOYSA-N 0 3 342.527 4.734 50 10 EJCAHN [O-]c1ccc2ccccc2c1C[N@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000000212370 563917123 /nfs/dbraw/zinc/91/71/23/563917123.db2.gz ANAOTOZSYVLZNW-UHFFFAOYSA-N 0 3 333.406 4.974 50 10 EJCAHN [O-]c1ccc2ccccc2c1C[N@@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000000212370 563917124 /nfs/dbraw/zinc/91/71/24/563917124.db2.gz ANAOTOZSYVLZNW-UHFFFAOYSA-N 0 3 333.406 4.974 50 10 EJCAHN Cc1cc(O)c(CN2C[C@@H](C)O[C@@H](c3ccccc3)C2)cc1C(C)C ZINC000107342341 564026886 /nfs/dbraw/zinc/02/68/86/564026886.db2.gz FTXIGJPRYUEMAT-VGOFRKELSA-N 0 3 339.479 4.786 50 10 EJCAHN COc1cccc(C[N@@H+]2CCCCC[C@H]2c2sccc2C)c1[O-] ZINC000033087303 202249890 /nfs/dbraw/zinc/24/98/90/202249890.db2.gz ITKWUUNDOCAKOH-INIZCTEOSA-N 0 3 331.481 4.888 50 10 EJCAHN COc1cccc(C[N@H+]2CCCCC[C@H]2c2sccc2C)c1[O-] ZINC000033087303 202249892 /nfs/dbraw/zinc/24/98/92/202249892.db2.gz ITKWUUNDOCAKOH-INIZCTEOSA-N 0 3 331.481 4.888 50 10 EJCAHN CSc1ccc(CN(C)Cc2cc(C(C)(C)C)cc(O)c2O)cc1 ZINC000032751478 563724411 /nfs/dbraw/zinc/72/44/11/563724411.db2.gz QYQIDRAPCXLPGA-UHFFFAOYSA-N 0 3 345.508 4.749 50 10 EJCAHN COc1cccc(C[N@@H+]2CCCCC[C@@H]2c2sccc2C)c1[O-] ZINC000033087302 563915055 /nfs/dbraw/zinc/91/50/55/563915055.db2.gz ITKWUUNDOCAKOH-MRXNPFEDSA-N 0 3 331.481 4.888 50 10 EJCAHN COc1cccc(C[N@H+]2CCCCC[C@@H]2c2sccc2C)c1[O-] ZINC000033087302 563915057 /nfs/dbraw/zinc/91/50/57/563915057.db2.gz ITKWUUNDOCAKOH-MRXNPFEDSA-N 0 3 331.481 4.888 50 10 EJCAHN CC[C@H](NCc1ccc2c(c1)CCO2)c1ccc(Br)cc1 ZINC000037363267 213141755 /nfs/dbraw/zinc/14/17/55/213141755.db2.gz QNMIQCRDDJEMBW-KRWDZBQOSA-N 0 3 346.268 4.625 50 10 EJCAHN COc1cccc(C[N@@H+]2CCCCC[C@@H]2c2cccc(C)c2)c1[O-] ZINC000033087296 202249794 /nfs/dbraw/zinc/24/97/94/202249794.db2.gz CGFIFZMKNIUEJG-LJQANCHMSA-N 0 3 325.452 4.827 50 10 EJCAHN COc1cccc(C[N@H+]2CCCCC[C@@H]2c2cccc(C)c2)c1[O-] ZINC000033087296 202249797 /nfs/dbraw/zinc/24/97/97/202249797.db2.gz CGFIFZMKNIUEJG-LJQANCHMSA-N 0 3 325.452 4.827 50 10 EJCAHN COc1ccc([C@@H]2CCC[N@@H+]2Cc2c([O-])ccc3ccccc32)cc1 ZINC000016359738 563809309 /nfs/dbraw/zinc/80/93/09/563809309.db2.gz XOIPTCAGDHENIA-NRFANRHFSA-N 0 3 333.431 4.891 50 10 EJCAHN COc1ccc([C@@H]2CCC[N@H+]2Cc2c([O-])ccc3ccccc32)cc1 ZINC000016359738 563809314 /nfs/dbraw/zinc/80/93/14/563809314.db2.gz XOIPTCAGDHENIA-NRFANRHFSA-N 0 3 333.431 4.891 50 10 EJCAHN C[N@H+](CCOc1ccc(Cl)cc1)Cc1c([O-])ccc2ccccc21 ZINC000003396971 210026982 /nfs/dbraw/zinc/02/69/82/210026982.db2.gz GBVPQVWQNCEGSC-UHFFFAOYSA-N 0 3 341.838 4.710 50 10 EJCAHN C[N@@H+](CCOc1ccc(Cl)cc1)Cc1c([O-])ccc2ccccc21 ZINC000003396971 210026987 /nfs/dbraw/zinc/02/69/87/210026987.db2.gz GBVPQVWQNCEGSC-UHFFFAOYSA-N 0 3 341.838 4.710 50 10 EJCAHN CN(C)c1ccc(/C=C/CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000004981056 210348752 /nfs/dbraw/zinc/34/87/52/210348752.db2.gz VYVUIAGGINJBBI-RMKNXTFCSA-N 0 3 334.507 4.721 50 10 EJCAHN COc1ccc(CN(C)Cc2cc(C(C)C)c(C)cc2O)cc1F ZINC000012800707 563673689 /nfs/dbraw/zinc/67/36/89/563673689.db2.gz KAZMJCPUTSBAEP-UHFFFAOYSA-N 0 3 331.431 4.604 50 10 EJCAHN CCc1onc(C)c1[C@H]1CCCN1Cc1ccc(N(CC)CC)cc1 ZINC000015866945 563798244 /nfs/dbraw/zinc/79/82/44/563798244.db2.gz SYDQHDKSQFCSTK-LJQANCHMSA-N 0 3 341.499 4.729 50 10 EJCAHN COc1cccc(C[N@@H+]2CCCCC[C@@H]2c2ccc(C)s2)c1[O-] ZINC000033087304 563915131 /nfs/dbraw/zinc/91/51/31/563915131.db2.gz HUPLMWKFWCQQKN-MRXNPFEDSA-N 0 3 331.481 4.888 50 10 EJCAHN COc1cccc(C[N@H+]2CCCCC[C@@H]2c2ccc(C)s2)c1[O-] ZINC000033087304 563915132 /nfs/dbraw/zinc/91/51/32/563915132.db2.gz HUPLMWKFWCQQKN-MRXNPFEDSA-N 0 3 331.481 4.888 50 10 EJCAHN CCN1CCN(c2ccc(/C=C\c3ccnc4ccccc34)cc2)CC1 ZINC000017161611 564116560 /nfs/dbraw/zinc/11/65/60/564116560.db2.gz NQMWVBRQOSJCBU-YFHOEESVSA-N 0 3 343.474 4.547 50 10 EJCAHN Cc1cc(O)c(CN(C)[C@H](c2ccccc2)c2ccccn2)cc1C ZINC000067710132 564166361 /nfs/dbraw/zinc/16/63/61/564166361.db2.gz SVJIXSWQGMZVIJ-JOCHJYFZSA-N 0 3 332.447 4.625 50 10 EJCAHN CC(C)(C)n1cc(C[N@H+](Cc2ccccc2[O-])C2CCCCC2)cn1 ZINC000095453777 218397700 /nfs/dbraw/zinc/39/77/00/218397700.db2.gz IXJQOYWFPHCKEH-UHFFFAOYSA-N 0 3 341.499 4.679 50 10 EJCAHN CC(C)(C)n1cc(C[N@@H+](Cc2ccccc2[O-])C2CCCCC2)cn1 ZINC000095453777 218397702 /nfs/dbraw/zinc/39/77/02/218397702.db2.gz IXJQOYWFPHCKEH-UHFFFAOYSA-N 0 3 341.499 4.679 50 10 EJCAHN CCOc1cccc(C[N@@H+]2CCCCC[C@H]2c2cccs2)c1[O-] ZINC000033087243 563914994 /nfs/dbraw/zinc/91/49/94/563914994.db2.gz NCXDVPPJAOYUQV-INIZCTEOSA-N 0 3 331.481 4.970 50 10 EJCAHN CCOc1cccc(C[N@H+]2CCCCC[C@H]2c2cccs2)c1[O-] ZINC000033087243 563914995 /nfs/dbraw/zinc/91/49/95/563914995.db2.gz NCXDVPPJAOYUQV-INIZCTEOSA-N 0 3 331.481 4.970 50 10 EJCAHN C[N@H+](Cc1ccc(C(F)(F)F)cc1)Cc1cc2c(cc1[O-])CCC2 ZINC000006209192 564082946 /nfs/dbraw/zinc/08/29/46/564082946.db2.gz PGUIFIAHWMTTMY-UHFFFAOYSA-N 0 3 335.369 4.532 50 10 EJCAHN C[N@@H+](Cc1ccc(C(F)(F)F)cc1)Cc1cc2c(cc1[O-])CCC2 ZINC000006209192 564082947 /nfs/dbraw/zinc/08/29/47/564082947.db2.gz PGUIFIAHWMTTMY-UHFFFAOYSA-N 0 3 335.369 4.532 50 10 EJCAHN CN(Cc1ccc(C(F)(F)F)cc1)Cc1cc2c(cc1O)CCC2 ZINC000006209192 564082948 /nfs/dbraw/zinc/08/29/48/564082948.db2.gz PGUIFIAHWMTTMY-UHFFFAOYSA-N 0 3 335.369 4.532 50 10 EJCAHN Cc1cc(O)c(CN(C)[C@@H](c2ccccc2)c2ccccn2)cc1C ZINC000067710131 564166377 /nfs/dbraw/zinc/16/63/77/564166377.db2.gz SVJIXSWQGMZVIJ-QFIPXVFZSA-N 0 3 332.447 4.625 50 10 EJCAHN C[C@@H](NCc1ccc(N2CCOCC2)cc1)c1cccc2ccccc21 ZINC000008775638 564167365 /nfs/dbraw/zinc/16/73/65/564167365.db2.gz UATSXSLMISVTNC-GOSISDBHSA-N 0 3 346.474 4.527 50 10 EJCAHN C[N@H+](Cc1ccc(OC(F)F)cc1)Cc1c([O-])ccc2ccccc21 ZINC000003397133 210026888 /nfs/dbraw/zinc/02/68/88/210026888.db2.gz USXGYMSYHCTUIR-UHFFFAOYSA-N 0 3 343.373 4.779 50 10 EJCAHN C[N@@H+](Cc1ccc(OC(F)F)cc1)Cc1c([O-])ccc2ccccc21 ZINC000003397133 210026890 /nfs/dbraw/zinc/02/68/90/210026890.db2.gz USXGYMSYHCTUIR-UHFFFAOYSA-N 0 3 343.373 4.779 50 10 EJCAHN Cc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[O-])cc1C ZINC000037523157 213153724 /nfs/dbraw/zinc/15/37/24/213153724.db2.gz IDZCJQLZDYJBLG-HSZRJFAPSA-N 0 3 346.474 4.806 50 10 EJCAHN Cc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[O-])cc1C ZINC000037523157 213153721 /nfs/dbraw/zinc/15/37/21/213153721.db2.gz IDZCJQLZDYJBLG-HSZRJFAPSA-N 0 3 346.474 4.806 50 10 EJCAHN COc1cccc(C[N@H+](CCc2ccccc2)Cc2ccccc2)c1[O-] ZINC000020019039 212093554 /nfs/dbraw/zinc/09/35/54/212093554.db2.gz OYWOBFZJBLAXDN-UHFFFAOYSA-N 0 3 347.458 4.646 50 10 EJCAHN COc1cccc(C[N@@H+](CCc2ccccc2)Cc2ccccc2)c1[O-] ZINC000020019039 212093556 /nfs/dbraw/zinc/09/35/56/212093556.db2.gz OYWOBFZJBLAXDN-UHFFFAOYSA-N 0 3 347.458 4.646 50 10 EJCAHN CCN1CCN(c2ccc(/C=C/c3ccnc4ccccc34)cc2)CC1 ZINC000001599755 563395797 /nfs/dbraw/zinc/39/57/97/563395797.db2.gz NQMWVBRQOSJCBU-JXMROGBWSA-N 0 3 343.474 4.547 50 10 EJCAHN COc1cccc(C[N@@H+]2CCCCC[C@H]2c2ccc(C)cc2)c1[O-] ZINC000033087295 563915090 /nfs/dbraw/zinc/91/50/90/563915090.db2.gz KCEHGGLANZJRFF-IBGZPJMESA-N 0 3 325.452 4.827 50 10 EJCAHN COc1cccc(C[N@H+]2CCCCC[C@H]2c2ccc(C)cc2)c1[O-] ZINC000033087295 563915092 /nfs/dbraw/zinc/91/50/92/563915092.db2.gz KCEHGGLANZJRFF-IBGZPJMESA-N 0 3 325.452 4.827 50 10 EJCAHN COc1cccc(C[N@@H+]2CCCCC[C@H]2c2cccc(F)c2)c1[O-] ZINC000033087307 563915172 /nfs/dbraw/zinc/91/51/72/563915172.db2.gz QOGDYJZYVNHOPC-SFHVURJKSA-N 0 3 329.415 4.657 50 10 EJCAHN COc1cccc(C[N@H+]2CCCCC[C@H]2c2cccc(F)c2)c1[O-] ZINC000033087307 563915173 /nfs/dbraw/zinc/91/51/73/563915173.db2.gz QOGDYJZYVNHOPC-SFHVURJKSA-N 0 3 329.415 4.657 50 10 EJCAHN Cc1cc([O-])c(C[N@H+](C)Cc2ccc(N(C)C)cc2)cc1C(C)C ZINC000008428800 564165258 /nfs/dbraw/zinc/16/52/58/564165258.db2.gz GSZOZPNOJMHSHX-UHFFFAOYSA-N 0 3 326.484 4.522 50 10 EJCAHN Cc1cc([O-])c(C[N@@H+](C)Cc2ccc(N(C)C)cc2)cc1C(C)C ZINC000008428800 564165259 /nfs/dbraw/zinc/16/52/59/564165259.db2.gz GSZOZPNOJMHSHX-UHFFFAOYSA-N 0 3 326.484 4.522 50 10 EJCAHN C[C@H](NCc1ccc(N2CCOCC2)cc1)c1cccc2ccccc21 ZINC000008775636 564167391 /nfs/dbraw/zinc/16/73/91/564167391.db2.gz UATSXSLMISVTNC-SFHVURJKSA-N 0 3 346.474 4.527 50 10 EJCAHN