smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(-c2cccc(Cl)c2)c[nH+]c1NCc1cc(Cl)ccc1O ZINC000004678165 210244936 /nfs/dbraw/zinc/24/49/36/210244936.db2.gz IANMDYUIEFEPII-UHFFFAOYSA-N 1 0 348.233 4.712 50 10 EJCARO COc1ccc(O)c([C@@H](C)[NH2+]Cc2ccc(-c3ccccc3)s2)c1 ZINC000328595608 258042993 /nfs/dbraw/zinc/04/29/93/258042993.db2.gz ZBNIIANCOZUOBB-CQSZACIVSA-N 1 0 339.460 4.980 50 10 EJCARO CCOc1ccc(N=CC=CCc2ccc3ccccc3[n+]2C)cc1 ZINC000003129752 563473490 /nfs/dbraw/zinc/47/34/90/563473490.db2.gz BIDSKIQXFJAHMF-UHFFFAOYSA-O 1 0 331.439 4.702 50 10 EJCARO O=C(c1cccc2ccccc21)[C@@H]1CCC[N@@H+](Cc2ccccc2O)C1 ZINC000014949234 563767711 /nfs/dbraw/zinc/76/77/11/563767711.db2.gz MEIAQQFRUJWHHT-LJQANCHMSA-N 1 0 345.442 4.640 50 10 EJCARO CC(C)[C@H](CC[NH2+]Cc1ccc(N(C)C)cc1)[C@H]1CCOC(C)(C)C1 ZINC000002217280 564123533 /nfs/dbraw/zinc/12/35/33/564123533.db2.gz HYNATLFUYZERMY-FPOVZHCZSA-N 1 0 346.559 4.710 50 10 EJCARO CN(C)c1ccc(C[NH2+]CC[C@@H](Cc2ccccc2)c2ccco2)cc1 ZINC000002295223 201529002 /nfs/dbraw/zinc/52/90/02/201529002.db2.gz OYQJNUZLJJABAF-NRFANRHFSA-N 1 0 348.490 4.852 50 10 EJCARO Oc1c([C@@H](c2ccc(Cl)cc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000000038269 205397681 /nfs/dbraw/zinc/39/76/81/205397681.db2.gz GDIGNVDJSCDPJG-LJQANCHMSA-N 1 0 338.838 4.779 50 10 EJCARO Oc1c([C@H](c2ccc(Cl)cc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000000038270 208554613 /nfs/dbraw/zinc/55/46/13/208554613.db2.gz GDIGNVDJSCDPJG-IBGZPJMESA-N 1 0 338.838 4.779 50 10 EJCARO CC[NH+](CC)C/C=C/c1c(F)c(F)c(N2CCCCC2)c(F)c1F ZINC000002863268 563457735 /nfs/dbraw/zinc/45/77/35/563457735.db2.gz VHEAKADZIYPSLC-CMDGGOBGSA-N 1 0 344.396 4.588 50 10 EJCARO Cc1cccc(N2CC[N@@H+](Cc3c(O)ccc4ccccc43)C[C@@H]2C)c1 ZINC000023486629 563866944 /nfs/dbraw/zinc/86/69/44/563866944.db2.gz QYWCDPIJNLVKNP-SFHVURJKSA-N 1 0 346.474 4.565 50 10 EJCARO COc1ccc([C@H]([NH2+]Cc2ccc(N(C)C)cc2)c2ccccc2)cc1 ZINC000013720228 563932299 /nfs/dbraw/zinc/93/22/99/563932299.db2.gz CAOBXCZRMLYAIG-HSZRJFAPSA-N 1 0 346.474 4.640 50 10 EJCARO Cc1cccc(N2CC[N@@H+](Cc3c(O)ccc4ccccc43)C[C@H]2C)c1 ZINC000012547048 564058953 /nfs/dbraw/zinc/05/89/53/564058953.db2.gz QYWCDPIJNLVKNP-GOSISDBHSA-N 1 0 346.474 4.565 50 10 EJCARO COc1cccc(O)c1C[N@H+](Cc1cccnc1)C1CCCCCC1 ZINC000055109429 214275048 /nfs/dbraw/zinc/27/50/48/214275048.db2.gz FEMQHRDBWVBOSH-UHFFFAOYSA-N 1 0 340.467 4.521 50 10 EJCARO Cn1c(-c2ccc(Cl)cc2)c[nH+]c1NCc1cc(Cl)ccc1O ZINC000004678594 210244626 /nfs/dbraw/zinc/24/46/26/210244626.db2.gz CRVYHXOMUQJTRE-UHFFFAOYSA-N 1 0 348.233 4.712 50 10 EJCARO COC(=O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000004015368 563492105 /nfs/dbraw/zinc/49/21/05/563492105.db2.gz MLKVTCNOWUQOQC-UHFFFAOYSA-N 1 0 328.371 4.918 50 10 EJCARO c1[nH]c2ccccc2c1CCNc1ccc(Nc2cc[nH+]cc2)cc1 ZINC000015965745 563801393 /nfs/dbraw/zinc/80/13/93/563801393.db2.gz CEGSUKYESLWKJP-UHFFFAOYSA-N 1 0 328.419 4.961 50 10 investigational EJCARO COc1ccc([C@H]2CCC[N@@H+]2Cc2c(O)ccc3ccccc32)cc1 ZINC000016359739 563809218 /nfs/dbraw/zinc/80/92/18/563809218.db2.gz XOIPTCAGDHENIA-OAQYLSRUSA-N 1 0 333.431 4.891 50 10 EJCARO COc1ccc([C@H]2CCCCC[N@@H+]2Cc2cccc(OC)c2O)cc1 ZINC000033087299 563915151 /nfs/dbraw/zinc/91/51/51/563915151.db2.gz OIOKZZVVQKBMBO-LJQANCHMSA-N 1 0 341.451 4.527 50 10 EJCARO C[N@H+](Cc1csc2ccccc12)Cc1c(O)ccc2ccncc21 ZINC000083867704 564064039 /nfs/dbraw/zinc/06/40/39/564064039.db2.gz BZDQWUZZIZHMCG-UHFFFAOYSA-N 1 0 334.444 4.787 50 10 EJCARO Cc1cc(O)c(C[N@H+]2C[C@@H](c3ccccc3)O[C@@H](C)C2)cc1C(C)C ZINC000084077002 564066218 /nfs/dbraw/zinc/06/62/18/564066218.db2.gz FTXIGJPRYUEMAT-JTSKRJEESA-N 1 0 339.479 4.786 50 10 EJCARO C[NH+](C)CC/C=C1/c2ccccc2Sc2cc(O)c(Cl)cc21 ZINC000195780738 564108493 /nfs/dbraw/zinc/10/84/93/564108493.db2.gz VDUXLJKZYYNCHS-GHXNOFRVSA-N 1 0 331.868 4.894 50 10 EJCARO CC(C)[C@@H](CC[NH2+]Cc1ccc(N(C)C)cc1)[C@@H]1CCOC(C)(C)C1 ZINC000002217282 564123547 /nfs/dbraw/zinc/12/35/47/564123547.db2.gz HYNATLFUYZERMY-TZIWHRDSSA-N 1 0 346.559 4.710 50 10 EJCARO CCN1C(=Cc2sc3ccccc3[n+]2C)C=Cc2ccc(C)cc21 ZINC000004123267 564160792 /nfs/dbraw/zinc/16/07/92/564160792.db2.gz ZCAMSQQWPZLNBL-UHFFFAOYSA-N 1 0 333.480 4.928 50 10 EJCARO CC(C)[N@H+](Cc1ccc(N(C)C)cc1)Cc1cccc2cccnc21 ZINC000040155680 213274267 /nfs/dbraw/zinc/27/42/67/213274267.db2.gz MPEZYNGAMVAKRH-UHFFFAOYSA-N 1 0 333.479 4.711 50 10 EJCARO Cc1cc(O)c(C[NH+]2CCC(c3nc4ccccc4o3)CC2)cc1C ZINC000022340335 202084726 /nfs/dbraw/zinc/08/47/26/202084726.db2.gz FJTXKOQQLUXGEN-UHFFFAOYSA-N 1 0 336.435 4.530 50 10 EJCARO Cc1ccc([C@H](c2cc(Br)ccc2O)[NH+]2CCCC2)cc1 ZINC000032801377 202235820 /nfs/dbraw/zinc/23/58/20/202235820.db2.gz PKDNJAYKJSOACN-GOSISDBHSA-N 1 0 346.268 4.648 50 10 EJCARO Cc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2O)cc1C ZINC000037523158 202345764 /nfs/dbraw/zinc/34/57/64/202345764.db2.gz IDZCJQLZDYJBLG-QHCPKHFHSA-N 1 0 346.474 4.806 50 10 EJCARO Oc1ccc(-c2ccccn2)cc1C[NH+]1CCC(c2ccccc2)CC1 ZINC000012246801 211329982 /nfs/dbraw/zinc/32/99/82/211329982.db2.gz SMIBHAIRRPEWBE-UHFFFAOYSA-N 1 0 344.458 4.834 50 10 EJCARO C(/C=C/N1CCCc2ccccc21)=C\C=[N+]1/CCCc2ccccc21 ZINC000003065271 135659095 /nfs/dbraw/zinc/65/90/95/135659095.db2.gz ZXCYBWJROZUAMM-UHFFFAOYSA-N 1 0 329.467 4.870 50 10 EJCARO Cc1ccc([C@@H](c2cc(Br)ccc2O)[NH+]2CCCC2)cc1 ZINC000032801379 563744889 /nfs/dbraw/zinc/74/48/89/563744889.db2.gz PKDNJAYKJSOACN-SFHVURJKSA-N 1 0 346.268 4.648 50 10 EJCARO CCc1onc(C)c1[C@@H]1CCC[N@H+]1Cc1ccc(N(CC)CC)cc1 ZINC000015866946 563798291 /nfs/dbraw/zinc/79/82/91/563798291.db2.gz SYDQHDKSQFCSTK-IBGZPJMESA-N 1 0 341.499 4.729 50 10 EJCARO CC[n+]1c(/C=C/C=C/N(C(C)=O)c2ccccc2)sc2ccccc21 ZINC000001953292 564003645 /nfs/dbraw/zinc/00/36/45/564003645.db2.gz HGMUBLQOIQNRPO-UHFFFAOYSA-N 1 0 349.479 4.789 50 10 EJCARO c1ccc2c(c1)[nH+]c1ccccc1c2NCc1ccc2c(c1)OCO2 ZINC000005604845 564006327 /nfs/dbraw/zinc/00/63/27/564006327.db2.gz PBYXZFGCMDBLQI-UHFFFAOYSA-N 1 0 328.371 4.729 50 10 EJCARO CCOc1cccc(C[NH2+][C@H](C)c2ccc(Cl)cc2Cl)c1O ZINC000058441063 564050372 /nfs/dbraw/zinc/05/03/72/564050372.db2.gz NXSKKMDBXNGWAN-LLVKDONJSA-N 1 0 340.250 4.949 50 10 EJCARO CC1CC[NH+](Cc2c(O)ccc3cc(Br)ccc32)CC1 ZINC000003303504 564157231 /nfs/dbraw/zinc/15/72/31/564157231.db2.gz LMEFKAMFAQARCJ-UHFFFAOYSA-N 1 0 334.257 4.540 50 10 EJCARO COc1ccc2ccc(O)c(C[N@@H+]3CCC[C@H]3c3cccs3)c2c1 ZINC000008230187 564163669 /nfs/dbraw/zinc/16/36/69/564163669.db2.gz XSUILUGUNUPERI-SFHVURJKSA-N 1 0 339.460 4.953 50 10 EJCARO Cc1ccc(C[N@H+](Cc2ccncc2)Cc2cccc(C)c2O)s1 ZINC000055042486 214266342 /nfs/dbraw/zinc/26/63/42/214266342.db2.gz XDWQKOIECXZTNP-UHFFFAOYSA-N 1 0 338.476 4.668 50 10 EJCARO Oc1ccc2ccccc2c1C[NH+]1CCC(OCc2ccccc2)CC1 ZINC000040019941 213251649 /nfs/dbraw/zinc/25/16/49/213251649.db2.gz MADAYTJYAGJOBY-UHFFFAOYSA-N 1 0 347.458 4.727 50 10 EJCARO COc1ccc([C@@H]2CCCCC[N@@H+]2Cc2cccc(OC)c2O)cc1 ZINC000033087298 202249063 /nfs/dbraw/zinc/24/90/63/202249063.db2.gz OIOKZZVVQKBMBO-IBGZPJMESA-N 1 0 341.451 4.527 50 10 EJCARO COc1cccc(-c2ccc(O)c(C[NH2+]C3CCCCCCC3)c2)n1 ZINC000014979158 211784031 /nfs/dbraw/zinc/78/40/31/211784031.db2.gz NFMFFSIMBUPVGF-UHFFFAOYSA-N 1 0 340.467 4.665 50 10 EJCARO Oc1c([C@H](c2ccc(F)cc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000000038305 563212273 /nfs/dbraw/zinc/21/22/73/563212273.db2.gz HOKPJBCDXUEGDO-FQEVSTJZSA-N 1 0 336.410 4.655 50 10 EJCARO CN(C)c1ccc(/C=C/C[N@H+]2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000000213367 563261494 /nfs/dbraw/zinc/26/14/94/563261494.db2.gz IDTPQVAYSUERLR-ONEGZZNKSA-N 1 0 336.454 4.694 50 10 EJCARO CCN(CC)c1ccc(C[N@H+]2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000000277403 563271086 /nfs/dbraw/zinc/27/10/86/563271086.db2.gz JFDUNNTVXUDHSF-UHFFFAOYSA-N 1 0 338.470 4.961 50 10 EJCARO C[NH+](C)CC/C=C1/c2ccccc2Sc2c(O)cc(Cl)cc21 ZINC000001000507 563367699 /nfs/dbraw/zinc/36/76/99/563367699.db2.gz LSDJYKNINCJROA-QPEQYQDCSA-N 1 0 331.868 4.894 50 10 EJCARO COc1cccc(C[N@@H+]2CCCCC[C@@H]2c2ccc(C)cc2)c1O ZINC000033087294 563915139 /nfs/dbraw/zinc/91/51/39/563915139.db2.gz KCEHGGLANZJRFF-LJQANCHMSA-N 1 0 325.452 4.827 50 10 EJCARO Cc1cc(O)c(C[N@@H+]2C[C@@H](C)O[C@H](c3ccccc3)C2)cc1C(C)C ZINC000063126092 564056558 /nfs/dbraw/zinc/05/65/58/564056558.db2.gz FTXIGJPRYUEMAT-VGSWGCGISA-N 1 0 339.479 4.786 50 10 EJCARO C[NH+](C)CC/C=C1\c2ccc(O)cc2Sc2ccc(Cl)cc21 ZINC000083311447 564063119 /nfs/dbraw/zinc/06/31/19/564063119.db2.gz WHGUGQZTJWCKGG-LNKIKWGQSA-N 1 0 331.868 4.894 50 10 EJCARO CC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(C(C)C)CCO1 ZINC000002111113 564118055 /nfs/dbraw/zinc/11/80/55/564118055.db2.gz ILLKWPMHYLYABF-VXKWHMMOSA-N 1 0 346.559 4.854 50 10 biogenic EJCARO COc1ccc(C[N@H+](Cc2c(O)ccc3ccccc32)C2CC2)cc1 ZINC000008148308 564163212 /nfs/dbraw/zinc/16/32/12/564163212.db2.gz LMVGCUYSAPFRQG-UHFFFAOYSA-N 1 0 333.431 4.719 50 10 EJCARO COc1ccc(NN=C2C=C(C)C(=O)C(C[NH+]3CCCC3)=C2)cc1 ZINC000004301020 210163287 /nfs/dbraw/zinc/16/32/87/210163287.db2.gz DZZYOJHRUHWCJX-QZQOTICOSA-N 1 0 325.412 4.720 50 10 EJCARO CC[C@@H]([NH2+]Cc1c(Cl)ccc2cccnc21)c1ccccc1O ZINC000095985122 218490952 /nfs/dbraw/zinc/49/09/52/218490952.db2.gz PLMOJEGERADDMS-QGZVFWFLSA-N 1 0 326.827 4.835 50 10 EJCARO O=C(c1cccc2ccccc21)[C@H]1CCC[N@@H+](Cc2ccccc2O)C1 ZINC000014949237 563767655 /nfs/dbraw/zinc/76/76/55/563767655.db2.gz MEIAQQFRUJWHHT-IBGZPJMESA-N 1 0 345.442 4.640 50 10 EJCARO COC(=O)c1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000005234392 564001377 /nfs/dbraw/zinc/00/13/77/564001377.db2.gz XIEPTRZXCXXNJM-UHFFFAOYSA-N 1 0 328.371 4.918 50 10 EJCARO Cc1cc(O)c(C[N@@H+]2C[C@H](C)O[C@@H](c3ccccc3)C2)cc1C(C)C ZINC000107342343 564026889 /nfs/dbraw/zinc/02/68/89/564026889.db2.gz FTXIGJPRYUEMAT-HTAPYJJXSA-N 1 0 339.479 4.786 50 10 EJCARO COc1ccc2ccc(O)c(C[N@H+](C)Cc3sccc3C)c2c1 ZINC000007734491 564122376 /nfs/dbraw/zinc/12/23/76/564122376.db2.gz LEJJWKHJNUUWKN-UHFFFAOYSA-N 1 0 327.449 4.556 50 10 EJCARO CCN1C(=Cc2sc3ccccc3[n+]2C)C=Cc2cccc(C)c21 ZINC000004123268 564160787 /nfs/dbraw/zinc/16/07/87/564160787.db2.gz GZZUJCMWMPYWNU-UHFFFAOYSA-N 1 0 333.480 4.928 50 10 EJCARO CCN1C=C/C(=C/c2ccc3ccc(C)cc3[n+]2C)c2ccccc21 ZINC000004178664 564161017 /nfs/dbraw/zinc/16/10/17/564161017.db2.gz MQKJEUSDTVCUII-UHFFFAOYSA-N 1 0 327.451 4.867 50 10 EJCARO Cc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cc(C)ccc2O)cc1 ZINC000036347280 213085908 /nfs/dbraw/zinc/08/59/08/213085908.db2.gz QHJSSEGANQZPEI-HSZRJFAPSA-N 1 0 346.474 4.806 50 10 EJCARO Cc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2cc(C)ccc2O)cc1 ZINC000036347281 213085028 /nfs/dbraw/zinc/08/50/28/213085028.db2.gz QHJSSEGANQZPEI-QHCPKHFHSA-N 1 0 346.474 4.806 50 10 EJCARO Cc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccco2)cc1 ZINC000002293224 563428750 /nfs/dbraw/zinc/42/87/50/563428750.db2.gz VCVKUFZUEYXCIV-QFIPXVFZSA-N 1 0 348.490 4.966 50 10 EJCARO CCOc1cccc(C[N@@H+]2CCCCC[C@@H]2c2cccs2)c1O ZINC000033087242 563914938 /nfs/dbraw/zinc/91/49/38/563914938.db2.gz NCXDVPPJAOYUQV-MRXNPFEDSA-N 1 0 331.481 4.970 50 10 EJCARO CCN(CC)c1ccc(C[N@@H+]2CCC[C@H]2c2cc(C(C)C)no2)cc1 ZINC000064984508 563957536 /nfs/dbraw/zinc/95/75/36/563957536.db2.gz ZWVWQJATFACEDX-FQEVSTJZSA-N 1 0 341.499 4.981 50 10 EJCARO C[NH+](C)CC/C=C1\c2ccccc2Sc2c(O)cc(Cl)cc21 ZINC000033291191 563973012 /nfs/dbraw/zinc/97/30/12/563973012.db2.gz LSDJYKNINCJROA-NTUHNPAUSA-N 1 0 331.868 4.894 50 10 EJCARO COc1ccc(O)c([C@H](C)[NH2+]Cc2ccc(-c3ccccc3)s2)c1 ZINC000328595607 258043066 /nfs/dbraw/zinc/04/30/66/258043066.db2.gz ZBNIIANCOZUOBB-AWEZNQCLSA-N 1 0 339.460 4.980 50 10 EJCARO Oc1c([C@@H](c2ccc(F)cc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000000038304 563212294 /nfs/dbraw/zinc/21/22/94/563212294.db2.gz HOKPJBCDXUEGDO-HXUWFJFHSA-N 1 0 336.410 4.655 50 10 EJCARO COc1ccc(NN=C2C=CC(=O)C(C[NH+]3CCCCC3)=C2)cc1 ZINC000004301014 563499339 /nfs/dbraw/zinc/49/93/39/563499339.db2.gz KRNFYVDKTJAYJS-QZQOTICOSA-N 1 0 325.412 4.802 50 10 EJCARO Oc1ccc(-c2cccnc2)cc1C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000014985074 563770454 /nfs/dbraw/zinc/77/04/54/563770454.db2.gz NZYPNVCFHYLEDS-UHFFFAOYSA-N 1 0 342.442 4.744 50 10 EJCARO CCOc1cccc(C[NH2+][C@@H](C)c2ccc(Cl)c(Cl)c2)c1O ZINC000058440399 564050348 /nfs/dbraw/zinc/05/03/48/564050348.db2.gz UJZUOJJUMYOWHS-NSHDSACASA-N 1 0 340.250 4.949 50 10 EJCARO CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(C(C)C)CCO1 ZINC000002111111 564118054 /nfs/dbraw/zinc/11/80/54/564118054.db2.gz ILLKWPMHYLYABF-FCHUYYIVSA-N 1 0 346.559 4.854 50 10 biogenic EJCARO CC[NH+](CC)Cc1cc(-c2ccccc2)c(Br)cc1O ZINC000096026595 564144979 /nfs/dbraw/zinc/14/49/79/564144979.db2.gz CYFSBYBFWQDZIT-UHFFFAOYSA-N 1 0 334.257 4.664 50 10 EJCARO CN(/C=C/C1=[N+](C)c2ccc(Cl)cc2C1(C)C)c1ccccc1 ZINC000003877508 210081922 /nfs/dbraw/zinc/08/19/22/210081922.db2.gz XVBLLAOSEZMPTH-UHFFFAOYSA-N 1 0 325.863 4.996 50 10 EJCARO C[N@H+](Cc1c(O)ccc2cc(Br)ccc21)C1CCCC1 ZINC000040019913 213251240 /nfs/dbraw/zinc/25/12/40/213251240.db2.gz JUHWEVJKJRVAGZ-UHFFFAOYSA-N 1 0 334.257 4.682 50 10 EJCARO COc1cccc(C[N@@H+]2CCCCC[C@H]2c2ccc(C)s2)c1O ZINC000033087305 563915105 /nfs/dbraw/zinc/91/51/05/563915105.db2.gz HUPLMWKFWCQQKN-INIZCTEOSA-N 1 0 331.481 4.888 50 10 EJCARO COc1cccc(C[N@@H+]2CCCCC[C@H]2c2cccc(C)c2)c1O ZINC000033087297 563915163 /nfs/dbraw/zinc/91/51/63/563915163.db2.gz CGFIFZMKNIUEJG-IBGZPJMESA-N 1 0 325.452 4.827 50 10 EJCARO Cc1[nH+]c2cc(NCc3ccccc3O)ccc2n1Cc1ccccc1 ZINC000000237778 563917147 /nfs/dbraw/zinc/91/71/47/563917147.db2.gz DNRQRIUQDVKUPF-UHFFFAOYSA-N 1 0 343.430 4.711 50 10 EJCARO CCOc1cccc(C[NH2+][C@@H](C)c2ccc(Cl)cc2Cl)c1O ZINC000058441061 564050357 /nfs/dbraw/zinc/05/03/57/564050357.db2.gz NXSKKMDBXNGWAN-NSHDSACASA-N 1 0 340.250 4.949 50 10 EJCARO CC[C@H]([NH2+]Cc1c(Cl)ccc2cccnc21)c1ccccc1O ZINC000095985121 564143909 /nfs/dbraw/zinc/14/39/09/564143909.db2.gz PLMOJEGERADDMS-KRWDZBQOSA-N 1 0 326.827 4.835 50 10 EJCARO CN(C)c1ccc(C[NH2+]CC[C@H](Cc2ccccc2)c2ccco2)cc1 ZINC000002295224 209838242 /nfs/dbraw/zinc/83/82/42/209838242.db2.gz OYQJNUZLJJABAF-OAQYLSRUSA-N 1 0 348.490 4.852 50 10 EJCARO CC[C@@H]([NH2+]Cc1ccc2c(c1)CCO2)c1ccc(Br)cc1 ZINC000037363269 213142065 /nfs/dbraw/zinc/14/20/65/213142065.db2.gz QNMIQCRDDJEMBW-QGZVFWFLSA-N 1 0 346.268 4.625 50 10 EJCARO C[NH+]1CCN(C2=Cc3cc(Cl)ccc3Sc3ccccc32)CC1 ZINC000033824131 202270613 /nfs/dbraw/zinc/27/06/13/202270613.db2.gz MZFRKLMGBOFQQI-UHFFFAOYSA-N 1 0 342.895 4.550 50 10 EJCARO CC[n+]1c(/C=C2\C=CC=CN2C)c2ccccc2c2ccc(C)cc21 ZINC000020070214 212099717 /nfs/dbraw/zinc/09/97/17/212099717.db2.gz DYUUHKBQUQIURT-UHFFFAOYSA-N 1 0 327.451 4.965 50 10 EJCARO CC(C)n1cc(C[N@H+](Cc2ccccc2O)C2CCCCC2)cn1 ZINC000095453776 218397151 /nfs/dbraw/zinc/39/71/51/218397151.db2.gz SNIRQSVXQQUDJE-UHFFFAOYSA-N 1 0 327.472 4.505 50 10 EJCARO Oc1ccc(-c2ccc(F)cc2)cc1C[N@@H+]1CCc2ccccc2C1 ZINC000299794591 258099350 /nfs/dbraw/zinc/09/93/50/258099350.db2.gz KGTDCAQOTMOPFU-UHFFFAOYSA-N 1 0 333.406 4.757 50 10 EJCARO CCOc1cccc(C[NH2+][C@H](C)c2ccc(Cl)c(Cl)c2)c1O ZINC000058440401 564050354 /nfs/dbraw/zinc/05/03/54/564050354.db2.gz UJZUOJJUMYOWHS-LLVKDONJSA-N 1 0 340.250 4.949 50 10 EJCARO CC[C@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(C(C)C)CCO1 ZINC000002111112 564118061 /nfs/dbraw/zinc/11/80/61/564118061.db2.gz ILLKWPMHYLYABF-FGZHOGPDSA-N 1 0 346.559 4.854 50 10 biogenic EJCARO CCN(CC)c1ccc(C[NH2+]CCc2c(C)[nH]c3ccccc32)cc1 ZINC000002192727 564120718 /nfs/dbraw/zinc/12/07/18/564120718.db2.gz JKOIJQFZEYFYIO-UHFFFAOYSA-N 1 0 335.495 4.655 50 10 EJCARO C[NH+](C)CC/C=C1\c2ccccc2Sc2cc(O)c(Cl)cc21 ZINC000033984119 564129728 /nfs/dbraw/zinc/12/97/28/564129728.db2.gz VDUXLJKZYYNCHS-KPKJPENVSA-N 1 0 331.868 4.894 50 10 EJCARO CC[NH+](CC)Cc1cc(Br)cc(-c2ccccc2)c1O ZINC000096026331 564144907 /nfs/dbraw/zinc/14/49/07/564144907.db2.gz NYNVXWXTECIYCC-UHFFFAOYSA-N 1 0 334.257 4.664 50 10 EJCARO COc1ccc2ccc(O)c(C[N@@H+]3CCC[C@@H]3c3cccs3)c2c1 ZINC000008230183 564163687 /nfs/dbraw/zinc/16/36/87/564163687.db2.gz XSUILUGUNUPERI-GOSISDBHSA-N 1 0 339.460 4.953 50 10 EJCARO CC1CC[NH+]([C@@H](c2ccccc2)c2ccc3cccnc3c2O)CC1 ZINC000004139962 210130802 /nfs/dbraw/zinc/13/08/02/210130802.db2.gz HZNHTAMFWBXPCW-NRFANRHFSA-N 1 0 332.447 4.762 50 10 EJCARO CC1CC[NH+]([C@H](c2ccccc2)c2ccc3cccnc3c2O)CC1 ZINC000004139963 210130595 /nfs/dbraw/zinc/13/05/95/210130595.db2.gz HZNHTAMFWBXPCW-OAQYLSRUSA-N 1 0 332.447 4.762 50 10 EJCARO O=C(C=CCN1CCCc2ccccc21)C=[N+]1CCCc2ccccc21 ZINC000039945199 213243365 /nfs/dbraw/zinc/24/33/65/213243365.db2.gz AGXLTCGOEMFIIS-UHFFFAOYSA-O 1 0 345.466 4.756 50 10 EJCARO COc1cccc(C[N@@H+]2CCCCC[C@@H]2c2cccc(F)c2)c1O ZINC000033087306 202249619 /nfs/dbraw/zinc/24/96/19/202249619.db2.gz QOGDYJZYVNHOPC-GOSISDBHSA-N 1 0 329.415 4.657 50 10 EJCARO COc1ccc(N2CC[NH+](CCC3=C(C)CCCC3(C)C)CC2)cc1 ZINC000000212210 563261105 /nfs/dbraw/zinc/26/11/05/563261105.db2.gz JRUSBIRBMWIHNQ-UHFFFAOYSA-N 1 0 342.527 4.734 50 10 EJCARO CC[n+]1c(/C=C/N(C)c2ccccc2)sc2ccc(Cl)cc21 ZINC000000294976 563274580 /nfs/dbraw/zinc/27/45/80/563274580.db2.gz HKYKXCKMZXXLBR-UHFFFAOYSA-N 1 0 329.876 4.969 50 10 EJCARO Oc1ccc2ccccc2c1C[N@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000000212370 563917121 /nfs/dbraw/zinc/91/71/21/563917121.db2.gz ANAOTOZSYVLZNW-UHFFFAOYSA-N 1 0 333.406 4.974 50 10 EJCARO CCN(CC)c1ccc(C[N@@H+]2CCC[C@@H]2c2cc(C(C)C)no2)cc1 ZINC000064984507 563957469 /nfs/dbraw/zinc/95/74/69/563957469.db2.gz ZWVWQJATFACEDX-HXUWFJFHSA-N 1 0 341.499 4.981 50 10 EJCARO Cc1cc(O)c(C[N@@H+]2C[C@@H](C)O[C@@H](c3ccccc3)C2)cc1C(C)C ZINC000107342341 564026884 /nfs/dbraw/zinc/02/68/84/564026884.db2.gz FTXIGJPRYUEMAT-VGOFRKELSA-N 1 0 339.479 4.786 50 10 EJCARO CC(C)[C@@H](CC[NH2+]Cc1ccc(N(C)C)cc1)[C@H]1CCOC(C)(C)C1 ZINC000002217278 564123543 /nfs/dbraw/zinc/12/35/43/564123543.db2.gz HYNATLFUYZERMY-PZJWPPBQSA-N 1 0 346.559 4.710 50 10 EJCARO COc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)C(C)C)cc1 ZINC000002222980 564124054 /nfs/dbraw/zinc/12/40/54/564124054.db2.gz XVLBXHWDTSNNHH-QFIPXVFZSA-N 1 0 340.511 4.681 50 10 EJCARO Oc1c(C[N@@H+]2CCC[C@@H](C(F)(F)F)C2)cc(Cl)c2ccccc12 ZINC000008392581 564165024 /nfs/dbraw/zinc/16/50/24/564165024.db2.gz XBTNJFMNSLNQLH-GFCCVEGCSA-N 1 0 343.776 4.973 50 10 EJCARO COc1cccc(C[N@@H+]2CCCCC[C@H]2c2sccc2C)c1O ZINC000033087303 202249882 /nfs/dbraw/zinc/24/98/82/202249882.db2.gz ITKWUUNDOCAKOH-INIZCTEOSA-N 1 0 331.481 4.888 50 10 EJCARO CCn1c2cc(Cl)ccc2[n+](CC)c1/C=C/N(C)c1ccccc1 ZINC000013125121 211525053 /nfs/dbraw/zinc/52/50/53/211525053.db2.gz LVIRGEJLFNCULO-UHFFFAOYSA-N 1 0 340.878 4.729 50 10 EJCARO Cc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccco2)cc1 ZINC000002293223 563428822 /nfs/dbraw/zinc/42/88/22/563428822.db2.gz VCVKUFZUEYXCIV-JOCHJYFZSA-N 1 0 348.490 4.966 50 10 EJCARO CSc1ccc(C[N@H+](C)Cc2cc(C(C)(C)C)cc(O)c2O)cc1 ZINC000032751478 563724406 /nfs/dbraw/zinc/72/44/06/563724406.db2.gz QYQIDRAPCXLPGA-UHFFFAOYSA-N 1 0 345.508 4.749 50 10 EJCARO COc1cccc(C[N@@H+]2CCCCC[C@@H]2c2sccc2C)c1O ZINC000033087302 563915052 /nfs/dbraw/zinc/91/50/52/563915052.db2.gz ITKWUUNDOCAKOH-MRXNPFEDSA-N 1 0 331.481 4.888 50 10 EJCARO COc1ccc2ccc(O)c(C[N@H+](C)Cc3ccccc3Cl)c2c1 ZINC000058160810 563938401 /nfs/dbraw/zinc/93/84/01/563938401.db2.gz HEFDFJKDLDGGMK-UHFFFAOYSA-N 1 0 341.838 4.839 50 10 EJCARO CC(C)[C@H](CC[NH2+]Cc1ccc(N(C)C)cc1)[C@@H]1CCOC(C)(C)C1 ZINC000002217284 564123536 /nfs/dbraw/zinc/12/35/36/564123536.db2.gz HYNATLFUYZERMY-CTNGQTDRSA-N 1 0 346.559 4.710 50 10 EJCARO CCN1C=CC(=Cc2ccc3ccccc3[n+]2C)c2ccc(C)cc21 ZINC000004178632 564161012 /nfs/dbraw/zinc/16/10/12/564161012.db2.gz RORIJCSRDCVUQX-UHFFFAOYSA-N 1 0 327.451 4.867 50 10 EJCARO C[n+]1c(/C=C\c2cc3c4c(c2)CCCN4CCC3)sc2ccccc21 ZINC000169403783 564177376 /nfs/dbraw/zinc/17/73/76/564177376.db2.gz BCQPUBDKPNZZCW-UHFFFAOYSA-N 1 0 347.507 4.595 50 10 EJCARO Cn1c(-c2ccc(Cl)c(Cl)c2)c[nH+]c1NCc1ccccc1O ZINC000004678352 210245475 /nfs/dbraw/zinc/24/54/75/210245475.db2.gz HJINSCUACYICNF-UHFFFAOYSA-N 1 0 348.233 4.712 50 10 EJCARO CC[C@H]([NH2+]Cc1ccc2c(c1)CCO2)c1ccc(Br)cc1 ZINC000037363267 213141752 /nfs/dbraw/zinc/14/17/52/213141752.db2.gz QNMIQCRDDJEMBW-KRWDZBQOSA-N 1 0 346.268 4.625 50 10 EJCARO COc1cccc(C[N@@H+]2CCCCC[C@@H]2c2cccc(C)c2)c1O ZINC000033087296 202249788 /nfs/dbraw/zinc/24/97/88/202249788.db2.gz CGFIFZMKNIUEJG-LJQANCHMSA-N 1 0 325.452 4.827 50 10 EJCARO CC1CC[NH+]([C@@H](c2cccs2)c2ccc3cccnc3c2O)CC1 ZINC000021486641 212226387 /nfs/dbraw/zinc/22/63/87/212226387.db2.gz XLFXWWWSADVIOV-LJQANCHMSA-N 1 0 338.476 4.823 50 10 EJCARO COc1ccc([C@@H]2CCC[N@@H+]2Cc2c(O)ccc3ccccc32)cc1 ZINC000016359738 563809301 /nfs/dbraw/zinc/80/93/01/563809301.db2.gz XOIPTCAGDHENIA-NRFANRHFSA-N 1 0 333.431 4.891 50 10 EJCARO CCN1c2ccccc2-c2ccccc2C1=Cc1cccc[n+]1CC ZINC000020070233 563857633 /nfs/dbraw/zinc/85/76/33/563857633.db2.gz JHUPSDKQRDWEGK-UHFFFAOYSA-N 1 0 327.451 4.999 50 10 EJCARO O=c1cc(-c2ccccc2)oc2ccc(O)c(C[NH+]3CCCCCC3)c12 ZINC000001321164 564063164 /nfs/dbraw/zinc/06/31/64/564063164.db2.gz YQEMOWZJULPUQR-UHFFFAOYSA-N 1 0 349.430 4.542 50 10 EJCARO C[N@H+](Cc1nc2ccccc2s1)Cc1c(O)ccc2ccccc21 ZINC000057553824 564154920 /nfs/dbraw/zinc/15/49/20/564154920.db2.gz AEUWKLCRKDVZPP-UHFFFAOYSA-N 1 0 334.444 4.787 50 10 EJCARO C[N@H+](CCOc1ccc(Cl)cc1)Cc1c(O)ccc2ccccc21 ZINC000003396971 210026973 /nfs/dbraw/zinc/02/69/73/210026973.db2.gz GBVPQVWQNCEGSC-UHFFFAOYSA-N 1 0 341.838 4.710 50 10 EJCARO CN(C)c1ccc(C[NH2+]CC[C@@H](c2ccco2)c2ccccc2)cc1 ZINC000002103104 209819366 /nfs/dbraw/zinc/81/93/66/209819366.db2.gz JKNUJTKKBYFXNU-OAQYLSRUSA-N 1 0 334.463 4.657 50 10 biogenic EJCARO CN(C)c1ccc(/C=C/C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000004981056 210348748 /nfs/dbraw/zinc/34/87/48/210348748.db2.gz VYVUIAGGINJBBI-RMKNXTFCSA-N 1 0 334.507 4.721 50 10 EJCARO COc1ccc(C[N@H+](C)Cc2cc(C(C)C)c(C)cc2O)cc1F ZINC000012800707 563673683 /nfs/dbraw/zinc/67/36/83/563673683.db2.gz KAZMJCPUTSBAEP-UHFFFAOYSA-N 1 0 331.431 4.604 50 10 EJCARO CCc1onc(C)c1[C@H]1CCC[N@H+]1Cc1ccc(N(CC)CC)cc1 ZINC000015866945 563798240 /nfs/dbraw/zinc/79/82/40/563798240.db2.gz SYDQHDKSQFCSTK-LJQANCHMSA-N 1 0 341.499 4.729 50 10 EJCARO COc1cccc(C[N@@H+]2CCCCC[C@@H]2c2ccc(C)s2)c1O ZINC000033087304 563915128 /nfs/dbraw/zinc/91/51/28/563915128.db2.gz HUPLMWKFWCQQKN-MRXNPFEDSA-N 1 0 331.481 4.888 50 10 EJCARO COc1ccc([C@@H]([NH2+]Cc2ccc(N(C)C)cc2)c2ccccc2)cc1 ZINC000013720225 563932332 /nfs/dbraw/zinc/93/23/32/563932332.db2.gz CAOBXCZRMLYAIG-QHCPKHFHSA-N 1 0 346.474 4.640 50 10 EJCARO CC[NH+]1CCN(c2ccc(/C=C\c3ccnc4ccccc34)cc2)CC1 ZINC000017161611 564116559 /nfs/dbraw/zinc/11/65/59/564116559.db2.gz NQMWVBRQOSJCBU-YFHOEESVSA-N 1 0 343.474 4.547 50 10 EJCARO C[NH+](C)CC/C=C1/c2ccc(O)cc2Sc2ccc(Cl)cc21 ZINC000033984120 564129724 /nfs/dbraw/zinc/12/97/24/564129724.db2.gz WHGUGQZTJWCKGG-CPSFFCFKSA-N 1 0 331.868 4.894 50 10 EJCARO CC[n+]1c(/C=C2/C=CN(C)c3cc(C)ccc32)ccc2ccccc21 ZINC000004178627 564161040 /nfs/dbraw/zinc/16/10/40/564161040.db2.gz VDPJGSVJPIPNRF-UHFFFAOYSA-N 1 0 327.451 4.960 50 10 EJCARO Oc1c(C[N@@H+]2CCC[C@H](C(F)(F)F)C2)cc(Cl)c2ccccc12 ZINC000008392578 564165014 /nfs/dbraw/zinc/16/50/14/564165014.db2.gz XBTNJFMNSLNQLH-LBPRGKRZSA-N 1 0 343.776 4.973 50 10 EJCARO Cc1cc(O)c(C[N@@H+](C)[C@H](c2ccccc2)c2ccccn2)cc1C ZINC000067710132 564166359 /nfs/dbraw/zinc/16/63/59/564166359.db2.gz SVJIXSWQGMZVIJ-JOCHJYFZSA-N 1 0 332.447 4.625 50 10 EJCARO Cc1ccc(-c2c[nH+]c(NCc3cc(Cl)ccc3O)n2C)cc1C ZINC000004678813 210243975 /nfs/dbraw/zinc/24/39/75/210243975.db2.gz WPVNQLSZAVUWHH-UHFFFAOYSA-N 1 0 341.842 4.675 50 10 EJCARO CC1CC[NH+]([C@H](c2cccs2)c2ccc3cccnc3c2O)CC1 ZINC000021486643 202065026 /nfs/dbraw/zinc/06/50/26/202065026.db2.gz XLFXWWWSADVIOV-IBGZPJMESA-N 1 0 338.476 4.823 50 10 EJCARO CC(C)(C)n1cc(C[N@H+](Cc2ccccc2O)C2CCCCC2)cn1 ZINC000095453777 218397695 /nfs/dbraw/zinc/39/76/95/218397695.db2.gz IXJQOYWFPHCKEH-UHFFFAOYSA-N 1 0 341.499 4.679 50 10 EJCARO CC[n+]1c(/C=C2\C=Cc3ccccc3N2C)ccc2cc(C)ccc21 ZINC000003656569 135661067 /nfs/dbraw/zinc/66/10/67/135661067.db2.gz UDJWPHWJKLILBS-UHFFFAOYSA-N 1 0 327.451 4.960 50 10 EJCARO CCOc1cccc(C[N@@H+]2CCCCC[C@H]2c2cccs2)c1O ZINC000033087243 563914991 /nfs/dbraw/zinc/91/49/91/563914991.db2.gz NCXDVPPJAOYUQV-INIZCTEOSA-N 1 0 331.481 4.970 50 10 EJCARO C[N@H+](Cc1ccc(C(F)(F)F)cc1)Cc1cc2c(cc1O)CCC2 ZINC000006209192 564082944 /nfs/dbraw/zinc/08/29/44/564082944.db2.gz PGUIFIAHWMTTMY-UHFFFAOYSA-N 1 0 335.369 4.532 50 10 EJCARO COc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)C(C)C)cc1 ZINC000002222977 564124070 /nfs/dbraw/zinc/12/40/70/564124070.db2.gz XVLBXHWDTSNNHH-JOCHJYFZSA-N 1 0 340.511 4.681 50 10 EJCARO Cc1cc(O)c(C[N@@H+](C)[C@@H](c2ccccc2)c2ccccn2)cc1C ZINC000067710131 564166375 /nfs/dbraw/zinc/16/63/75/564166375.db2.gz SVJIXSWQGMZVIJ-QFIPXVFZSA-N 1 0 332.447 4.625 50 10 EJCARO C[C@@H]([NH2+]Cc1ccc(N2CCOCC2)cc1)c1cccc2ccccc21 ZINC000008775638 564167364 /nfs/dbraw/zinc/16/73/64/564167364.db2.gz UATSXSLMISVTNC-GOSISDBHSA-N 1 0 346.474 4.527 50 10 EJCARO C[N@H+](Cc1ccc(OC(F)F)cc1)Cc1c(O)ccc2ccccc21 ZINC000003397133 210026884 /nfs/dbraw/zinc/02/68/84/210026884.db2.gz USXGYMSYHCTUIR-UHFFFAOYSA-N 1 0 343.373 4.779 50 10 EJCARO CN(C)c1ccc(C[NH2+]CC[C@H](c2ccco2)c2ccccc2)cc1 ZINC000002103102 209818942 /nfs/dbraw/zinc/81/89/42/209818942.db2.gz JKNUJTKKBYFXNU-NRFANRHFSA-N 1 0 334.463 4.657 50 10 biogenic EJCARO Cc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2O)cc1C ZINC000037523157 213153714 /nfs/dbraw/zinc/15/37/14/213153714.db2.gz IDZCJQLZDYJBLG-HSZRJFAPSA-N 1 0 346.474 4.806 50 10 EJCARO COc1cccc(C[N@H+](CCc2ccccc2)Cc2ccccc2)c1O ZINC000020019039 212093550 /nfs/dbraw/zinc/09/35/50/212093550.db2.gz OYWOBFZJBLAXDN-UHFFFAOYSA-N 1 0 347.458 4.646 50 10 EJCARO CCN1c2ccccc2C=C/C1=C\c1sc2cc(C)ccc2[n+]1C ZINC000004517508 135664520 /nfs/dbraw/zinc/66/45/20/135664520.db2.gz QBIADKWGBJGZGZ-UHFFFAOYSA-N 1 0 333.480 4.928 50 10 EJCARO CC[NH+]1CCN(c2ccc(/C=C/c3ccnc4ccccc34)cc2)CC1 ZINC000001599755 563395794 /nfs/dbraw/zinc/39/57/94/563395794.db2.gz NQMWVBRQOSJCBU-JXMROGBWSA-N 1 0 343.474 4.547 50 10 EJCARO C[n+]1c(/C=C2\C=Cc3ccccc3N2C)sc2ccc(Cl)cc21 ZINC000020807880 563859997 /nfs/dbraw/zinc/85/99/97/563859997.db2.gz KMFNZUGALHJLLG-UHFFFAOYSA-N 1 0 339.871 4.883 50 10 EJCARO COc1cccc(C[N@@H+]2CCCCC[C@H]2c2ccc(C)cc2)c1O ZINC000033087295 563915087 /nfs/dbraw/zinc/91/50/87/563915087.db2.gz KCEHGGLANZJRFF-IBGZPJMESA-N 1 0 325.452 4.827 50 10 EJCARO COc1cccc(C[N@@H+]2CCCCC[C@H]2c2cccc(F)c2)c1O ZINC000033087307 563915169 /nfs/dbraw/zinc/91/51/69/563915169.db2.gz QOGDYJZYVNHOPC-SFHVURJKSA-N 1 0 329.415 4.657 50 10 EJCARO CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(C(C)C)CCO1 ZINC000002111115 564118049 /nfs/dbraw/zinc/11/80/49/564118049.db2.gz ILLKWPMHYLYABF-YADHBBJMSA-N 1 0 346.559 4.854 50 10 biogenic EJCARO Cc1cc(O)c(C[N@H+](C)Cc2ccc(N(C)C)cc2)cc1C(C)C ZINC000008428800 564165256 /nfs/dbraw/zinc/16/52/56/564165256.db2.gz GSZOZPNOJMHSHX-UHFFFAOYSA-N 1 0 326.484 4.522 50 10 EJCARO C[C@H]([NH2+]Cc1ccc(N2CCOCC2)cc1)c1cccc2ccccc21 ZINC000008775636 564167390 /nfs/dbraw/zinc/16/73/90/564167390.db2.gz UATSXSLMISVTNC-SFHVURJKSA-N 1 0 346.474 4.527 50 10 EJCARO