smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H]([NH2+]C[C@H](O)C(C)(C)C)c1ccccc1O ZINC000155809585 347988472 /nfs/dbraw/zinc/98/84/72/347988472.db2.gz AJPHWXIWMXEWSO-OCCSQVGLSA-N 1 0 251.370 2.840 50 10 CFCARO COc1ccc2ccc(O)c(C[N@@H+]3CCO[C@H](C)C3)c2c1 ZINC000015525135 372087028 /nfs/dbraw/zinc/08/70/28/372087028.db2.gz WMNOUYIZZSANIQ-GFCCVEGCSA-N 1 0 287.359 2.775 50 10 CFCARO COCc1cc(C[NH+]2CCCC2)c(O)c2ncccc12 ZINC000019805178 372190095 /nfs/dbraw/zinc/19/00/95/372190095.db2.gz XMPOUVCCDJLNPZ-UHFFFAOYSA-N 1 0 272.348 2.683 50 10 CFCARO COc1cccc(C[N@H+](C)[C@@H](C)Cc2ccccn2)c1O ZINC000065395139 373864333 /nfs/dbraw/zinc/86/43/33/373864333.db2.gz IFAIRVLRBVVQPL-ZDUSSCGKSA-N 1 0 286.375 2.859 50 10 CFCARO Oc1ccc(F)cc1C[NH2+][C@H]1CCO[C@]2(CCSC2)C1 ZINC000180838876 380704309 /nfs/dbraw/zinc/70/43/09/380704309.db2.gz NEQBYYYDHYOBOA-DZGCQCFKSA-N 1 0 297.395 2.676 50 10 CFCARO Oc1ccc(F)cc1C[NH2+][C@H]1CCO[C@@]2(CCSC2)C1 ZINC000180838911 380704643 /nfs/dbraw/zinc/70/46/43/380704643.db2.gz NEQBYYYDHYOBOA-ZFWWWQNUSA-N 1 0 297.395 2.676 50 10 CFCARO CC(C)(C)[C@@]1(O)CN(c2ccccc2)C2=[N+]1CCCS2 ZINC000003226881 169869727 /nfs/dbraw/zinc/86/97/27/169869727.db2.gz FERUFWIXUBTLBN-INIZCTEOSA-N 1 0 291.440 2.747 50 10 CFCARO C[N@H+](Cc1cc2c(cc1O)OCO2)C1CCCCC1 ZINC000009883809 170388847 /nfs/dbraw/zinc/38/88/47/170388847.db2.gz HCJBVCMCCSPLBC-UHFFFAOYSA-N 1 0 263.337 2.885 50 10 CFCARO Cc1cc(O)c(C[NH+]2CCN(c3ccccn3)CC2)cc1C ZINC000007074606 420500697 /nfs/dbraw/zinc/50/06/97/420500697.db2.gz BJWBUWCLLXTPTM-UHFFFAOYSA-N 1 0 297.402 2.726 50 10 CFCARO CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/C=C/[NH+](C)C ZINC000004117692 278511068 /nfs/dbraw/zinc/51/10/68/278511068.db2.gz DRFYKMQMGSHPPW-XYNPZBRDSA-N 1 0 281.359 2.967 50 10 CFCARO CN(C)c1ccc([C@@H]2[NH2+]CC[C@@]3(O)CCCC[C@@H]23)cc1 ZINC000005797937 289411472 /nfs/dbraw/zinc/41/14/72/289411472.db2.gz CJWFTHZGKMRDJR-ULQDDVLXSA-N 1 0 274.408 2.708 50 10 CFCARO COc1ccc(O)c([C@H](C)[NH2+]Cc2c(C)n[nH]c2C)c1 ZINC000585139882 348736686 /nfs/dbraw/zinc/73/66/86/348736686.db2.gz BFCIWYRSGXRCHO-VIFPVBQESA-N 1 0 275.352 2.592 50 10 CFCARO Oc1cc2c(cc1C[N@@H+]1CCc3sccc3C1)OCO2 ZINC000014138206 372060439 /nfs/dbraw/zinc/06/04/39/372060439.db2.gz NKEGMOIQQOKVDM-UHFFFAOYSA-N 1 0 289.356 2.741 50 10 CFCARO COc1ccc2ccc(O)c(C[N@@H+]3CCO[C@@H](C)C3)c2c1 ZINC000015525133 372086397 /nfs/dbraw/zinc/08/63/97/372086397.db2.gz WMNOUYIZZSANIQ-LBPRGKRZSA-N 1 0 287.359 2.775 50 10 CFCARO O=[N+]([O-])c1ccc([C@H]2C[NH2+][C@@H](c3ccccc3O)O2)cc1 ZINC000019798884 372190738 /nfs/dbraw/zinc/19/07/38/372190738.db2.gz PBOFWEIDAMJOSD-HUUCEWRRSA-N 1 0 286.287 2.660 50 10 CFCARO Oc1ccccc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000062183918 373754179 /nfs/dbraw/zinc/75/41/79/373754179.db2.gz JKOPKXXOMUQKCP-UHFFFAOYSA-N 1 0 268.360 2.714 50 10 CFCARO Cc1n[nH]c(C)c1C[NH2+]Cc1ccc(N2CCCC2)cc1 ZINC000097159313 375532044 /nfs/dbraw/zinc/53/20/44/375532044.db2.gz ZGNGMRYZRQXMRI-UHFFFAOYSA-N 1 0 284.407 2.917 50 10 CFCARO c1ccc2c(c1)C[C@@H]([NH2+]Cc1ccc3c(c1)CCO3)CO2 ZINC000019787954 651293745 /nfs/dbraw/zinc/29/37/45/651293745.db2.gz BSWJNBXSPLEUSR-MRXNPFEDSA-N 1 0 281.355 2.715 50 10 CFCARO CC[C@H]([NH2+]CC1(OC)CCOCC1)c1ccccc1O ZINC000156829623 188283590 /nfs/dbraw/zinc/28/35/90/188283590.db2.gz ZKWXKHIRMRKECH-AWEZNQCLSA-N 1 0 279.380 2.629 50 10 CFCARO OCC[N@H+](Cc1cccs1)Cc1cc(F)ccc1O ZINC000067755912 373999063 /nfs/dbraw/zinc/99/90/63/373999063.db2.gz QOSWDUCNQLYNFO-UHFFFAOYSA-N 1 0 281.352 2.587 50 10 CFCARO Cc1cnn([C@H](C)[C@H](C)[NH2+]Cc2ccc3c(c2)CCO3)c1 ZINC000069458736 374066500 /nfs/dbraw/zinc/06/65/00/374066500.db2.gz TYHHQEFLQBMPCE-UONOGXRCSA-N 1 0 285.391 2.866 50 10 CFCARO CC[C@H]([NH2+][C@H]1CCCC[C@H]1C(=O)NC)c1ccccc1O ZINC000252537736 383417757 /nfs/dbraw/zinc/41/77/57/383417757.db2.gz MEGVWQYWCCYYOG-ILXRZTDVSA-N 1 0 290.407 2.738 50 10 CFCARO C[N@H+](Cc1cccc(F)c1)Cc1cc2c(cc1O)OCO2 ZINC000007077620 170266656 /nfs/dbraw/zinc/26/66/56/170266656.db2.gz VXONBYWXAYSOBM-UHFFFAOYSA-N 1 0 289.306 2.892 50 10 CFCARO Cc1ncc(C[N@@H+](C)Cc2cc3c(cc2O)OCO3)s1 ZINC000040555913 174330980 /nfs/dbraw/zinc/33/09/80/174330980.db2.gz SLHBLUFCIKPGGI-UHFFFAOYSA-N 1 0 292.360 2.518 50 10 CFCARO CN(C)c1ccc(C[N@H+](C)C[C@H](O)c2ccccc2)cc1 ZINC000000212976 371559742 /nfs/dbraw/zinc/55/97/42/371559742.db2.gz MGHZLJPJHULQJJ-SFHVURJKSA-N 1 0 284.403 2.918 50 10 CFCARO COc1cccc(C[N@H+](C)Cc2c(C)noc2C)c1O ZINC000065395604 373864486 /nfs/dbraw/zinc/86/44/86/373864486.db2.gz QHXAMCKDUCXVJX-UHFFFAOYSA-N 1 0 276.336 2.638 50 10 CFCARO CN(C)c1ccc(C[N@@H+]2CCC[C@H]2Cn2ccnc2)cc1 ZINC000195573507 382769953 /nfs/dbraw/zinc/76/99/53/382769953.db2.gz BTUGQNWEUWAWGA-KRWDZBQOSA-N 1 0 284.407 2.614 50 10 CFCARO CN(C)c1ccc(C[NH2+]Cc2nc3ccccc3[nH]2)cc1 ZINC000048409067 393588609 /nfs/dbraw/zinc/58/86/09/393588609.db2.gz DKXNHCQWWXWEOP-UHFFFAOYSA-N 1 0 280.375 2.919 50 10 CFCARO Cc1noc(C)c1C[NH2+]Cc1ccc2c(c1)CCCN2C ZINC000110435653 397599023 /nfs/dbraw/zinc/59/90/23/397599023.db2.gz BAMOMNCZUSPRJY-UHFFFAOYSA-N 1 0 285.391 2.964 50 10 CFCARO CC[C@@H]([NH2+][C@@H](CO)c1ccco1)c1ccccc1O ZINC000156135744 347992644 /nfs/dbraw/zinc/99/26/44/347992644.db2.gz MAYSEHOUWFJMRY-OLZOCXBDSA-N 1 0 261.321 2.760 50 10 CFCARO COc1cc2c(cc1OC)[C@H](c1ccccc1O)[NH2+]CC2 ZINC000000034445 371512318 /nfs/dbraw/zinc/51/23/18/371512318.db2.gz MHCUVSNFIKUPME-KRWDZBQOSA-N 1 0 285.343 2.645 50 10 CFCARO C[C@@H]([NH2+]Cc1ccc2c(c1)CCO2)[C@@H](C)n1cccn1 ZINC000069418477 374062132 /nfs/dbraw/zinc/06/21/32/374062132.db2.gz FBJQAANNVUPZEF-CHWSQXEVSA-N 1 0 271.364 2.557 50 10 CFCARO Oc1ccc(F)cc1C[NH2+][C@@H]1CCO[C@]2(CCSC2)C1 ZINC000180838857 380703945 /nfs/dbraw/zinc/70/39/45/380703945.db2.gz NEQBYYYDHYOBOA-UKRRQHHQSA-N 1 0 297.395 2.676 50 10 CFCARO CNC(=O)C[C@H](C)[N@H+](C)Cc1cc(C(C)(C)C)ccc1O ZINC000067678096 175783230 /nfs/dbraw/zinc/78/32/30/175783230.db2.gz ORPBOCPNBAONHJ-LBPRGKRZSA-N 1 0 292.423 2.646 50 10 CFCARO Cc1cc(-c2ccccc2)[n+]2nc(N)c3ccccc3c2n1 ZINC000003190861 346207971 /nfs/dbraw/zinc/20/79/71/346207971.db2.gz YFUQXZDOYQPEQK-UHFFFAOYSA-N 1 0 287.346 2.926 50 10 CFCARO COc1ccc(O)c([C@@H](C)[NH2+]Cc2c(C)n[nH]c2C)c1 ZINC000585139881 348736519 /nfs/dbraw/zinc/73/65/19/348736519.db2.gz BFCIWYRSGXRCHO-SECBINFHSA-N 1 0 275.352 2.592 50 10 CFCARO [NH3+]C1CCN(c2ccc(OC(F)(F)F)cc2)CC1 ZINC000019473652 372166842 /nfs/dbraw/zinc/16/68/42/372166842.db2.gz BGDGVWONTSRTNI-UHFFFAOYSA-N 1 0 260.259 2.513 50 10 CFCARO COc1cc(-n2c(C)cc(C[NH3+])c2C)cc(OC)c1OC ZINC000034936153 372517996 /nfs/dbraw/zinc/51/79/96/372517996.db2.gz WPYHWVQRLWTGTB-UHFFFAOYSA-N 1 0 290.363 2.579 50 10 CFCARO Cc1cc(O)c(C[N@H+](C)Cc2ccc(C(N)=O)cc2)cc1C ZINC000036395766 372578476 /nfs/dbraw/zinc/57/84/76/372578476.db2.gz AHUZVAIBSMZQHC-UHFFFAOYSA-N 1 0 298.386 2.740 50 10 CFCARO C[C@@H]1CCCC[N@@H+]1C1CN(Cc2cc(F)ccc2O)C1 ZINC000067675245 373989093 /nfs/dbraw/zinc/98/90/93/373989093.db2.gz TYRCIRMMSGPGEF-GFCCVEGCSA-N 1 0 278.371 2.590 50 10 CFCARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]Cc2ccc3c(c2)CCO3)c1 ZINC000069458731 374065718 /nfs/dbraw/zinc/06/57/18/374065718.db2.gz TYHHQEFLQBMPCE-ZIAGYGMSSA-N 1 0 285.391 2.866 50 10 CFCARO Cc1cnn(CC[NH2+]Cc2ccc(N3CCCCC3)cc2)c1 ZINC000069900870 374109241 /nfs/dbraw/zinc/10/92/41/374109241.db2.gz GWLULIDOWPASOZ-UHFFFAOYSA-N 1 0 298.434 2.972 50 10 CFCARO Cc1cc(O)c(C[N@@H+](C)[C@@H]2CCN(C)[C@H](C)C2)cc1C ZINC000093644181 375281135 /nfs/dbraw/zinc/28/11/35/375281135.db2.gz XLHUNOZTGQWCHW-GDBMZVCRSA-N 1 0 276.424 2.924 50 10 CFCARO CCOC(=O)c1oc2c(ccc(O)c2C[NH+](C)C)c1C ZINC000004776269 170015319 /nfs/dbraw/zinc/01/53/19/170015319.db2.gz WQCVRRLBWPWKFW-UHFFFAOYSA-N 1 0 277.320 2.685 50 10 CFCARO CN(C)c1ccc([C@H](CNC(=O)C(C)(C)C)[NH+](C)C)cc1 ZINC000005097789 170066052 /nfs/dbraw/zinc/06/60/52/170066052.db2.gz WJBHSURBFBMKMY-HNNXBMFYSA-N 1 0 291.439 2.518 50 10 CFCARO COc1ccc2ccc(O)c(C[N@@H+]3CCC[C@@H](O)C3)c2c1 ZINC000007012047 170262403 /nfs/dbraw/zinc/26/24/03/170262403.db2.gz FZUKLFWELVZTAO-CYBMUJFWSA-N 1 0 287.359 2.511 50 10 CFCARO CN(C)c1ccc(C[N@H+](C)C[C@@H](O)c2ccccc2)cc1 ZINC000000212988 371558485 /nfs/dbraw/zinc/55/84/85/371558485.db2.gz MGHZLJPJHULQJJ-GOSISDBHSA-N 1 0 284.403 2.918 50 10 CFCARO COc1cc2c(cc1OC)C[N@H+](Cc1ccccc1O)CC2 ZINC000023281577 372256737 /nfs/dbraw/zinc/25/67/37/372256737.db2.gz MMIOHRVRVCOZTM-UHFFFAOYSA-N 1 0 299.370 2.968 50 10 CFCARO C[C@H]1CCCC[N@@H+]1C1CN(Cc2cc(F)ccc2O)C1 ZINC000067675246 373989675 /nfs/dbraw/zinc/98/96/75/373989675.db2.gz TYRCIRMMSGPGEF-LBPRGKRZSA-N 1 0 278.371 2.590 50 10 CFCARO Cc1ccc(C)n1-c1ccc(C(=O)NCCC[NH+](C)C)cc1 ZINC000009368238 170374566 /nfs/dbraw/zinc/37/45/66/170374566.db2.gz NUEADSWFRMEYNZ-UHFFFAOYSA-N 1 0 299.418 2.776 50 10 CFCARO Cc1ncsc1C[NH2+]Cc1ccc2c(c1)CCO2 ZINC000071212971 176085041 /nfs/dbraw/zinc/08/50/41/176085041.db2.gz AJJZSCGYMHRNRT-UHFFFAOYSA-N 1 0 260.362 2.676 50 10 CFCARO CC(C)Cn1cncc1C[NH2+]Cc1ccc2c(c1)CCO2 ZINC000952979778 614243753 /nfs/dbraw/zinc/24/37/53/614243753.db2.gz ZSJAWMAKOZENNX-UHFFFAOYSA-N 1 0 285.391 2.764 50 10 CFCARO C[C@H](CCc1cccn1C)[NH2+]Cc1ccccc1O ZINC000095961940 185044516 /nfs/dbraw/zinc/04/45/16/185044516.db2.gz FAGOAOSEJLIRFM-CYBMUJFWSA-N 1 0 258.365 2.842 50 10 CFCARO Cc1cc(N(C)C)ccc1C[NH2+][C@H](C)CCn1cccn1 ZINC000097049307 185514895 /nfs/dbraw/zinc/51/48/95/185514895.db2.gz ZWSTZLVICCNHGT-OAHLLOKOSA-N 1 0 286.423 2.826 50 10 CFCARO CCN1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000019609150 372178661 /nfs/dbraw/zinc/17/86/61/372178661.db2.gz JYMYVEBUGJDRMF-UHFFFAOYSA-N 1 0 270.376 2.683 50 10 CFCARO CN(C)c1ccc([C@H](C[NH3+])N2CCc3ccccc3C2)cc1 ZINC000020226085 372235740 /nfs/dbraw/zinc/23/57/40/372235740.db2.gz UHUGNEUVSCYPMH-IBGZPJMESA-N 1 0 295.430 2.811 50 10 CFCARO C[N@H+](CC(=O)N1CCCC1)Cc1c(O)ccc2ccccc21 ZINC000032906692 372473546 /nfs/dbraw/zinc/47/35/46/372473546.db2.gz REGRZBKCSQZMGE-UHFFFAOYSA-N 1 0 298.386 2.600 50 10 CFCARO CN(C)c1ccc(C[NH2+]CCCOc2ccccn2)cc1 ZINC000057353383 373589331 /nfs/dbraw/zinc/58/93/31/373589331.db2.gz NHAROUDWIZGFJU-UHFFFAOYSA-N 1 0 285.391 2.706 50 10 CFCARO Cc1cc(C(=O)NC[C@H]2CCC[NH2+]2)c(C)n1-c1ccccc1 ZINC000097655577 375575286 /nfs/dbraw/zinc/57/52/86/375575286.db2.gz GKUYCYQEYQKEKV-OAHLLOKOSA-N 1 0 297.402 2.576 50 10 CFCARO Cc1ccc2c(c1)N(CCO)/C(=C/c1cccc[n+]1C)S2 ZINC000020807617 171273386 /nfs/dbraw/zinc/27/33/86/171273386.db2.gz FHADRUAEULHIRV-UHFFFAOYSA-N 1 0 299.419 2.723 50 10 CFCARO c1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc2c1OCC2 ZINC000037362771 173151765 /nfs/dbraw/zinc/15/17/65/173151765.db2.gz FHDXBEACWRHZLL-UHFFFAOYSA-N 1 0 283.327 2.640 50 10 CFCARO CC(C)n1ccnc1-c1ccc(O)c(C[NH+](C)C)c1 ZINC000071760400 176261431 /nfs/dbraw/zinc/26/14/31/176261431.db2.gz WTSNENLYTNNXCF-UHFFFAOYSA-N 1 0 259.353 2.898 50 10 CFCARO COc1ccc(O)c([C@@H](C)[NH2+]C[C@H]2CCSC2)c1 ZINC000228558305 524762246 /nfs/dbraw/zinc/76/22/46/524762246.db2.gz BNIWOVRHDHNZMA-GHMZBOCLSA-N 1 0 267.394 2.805 50 10 CFCARO CC[C@H]([NH2+][C@H]1CCc2nc(C)cn2C1)c1ccccc1O ZINC000155518370 188212269 /nfs/dbraw/zinc/21/22/69/188212269.db2.gz VOYDZZPERZUGIS-ZFWWWQNUSA-N 1 0 285.391 2.953 50 10 CFCARO CCOC(=O)c1c(C)oc2cc(C[NH+](C)C)c(O)cc21 ZINC000000227097 371562594 /nfs/dbraw/zinc/56/25/94/371562594.db2.gz LDUWQTQOMRXQRJ-UHFFFAOYSA-N 1 0 277.320 2.685 50 10 CFCARO Oc1ccc(-c2cnccn2)cc1C[NH2+]C1CCCC1 ZINC000012035647 371942852 /nfs/dbraw/zinc/94/28/52/371942852.db2.gz HYRIKETZLJVVLU-UHFFFAOYSA-N 1 0 269.348 2.881 50 10 CFCARO Oc1ccc2ccccc2c1C[NH+]1CCC2(CC1)OCCO2 ZINC000016525828 372108787 /nfs/dbraw/zinc/10/87/87/372108787.db2.gz ZZICSVHVIDUMBD-UHFFFAOYSA-N 1 0 299.370 2.884 50 10 CFCARO CN(C)c1ccc(-c2nccn2C2CC[NH2+]CC2)cc1 ZINC000067786445 374002392 /nfs/dbraw/zinc/00/23/92/374002392.db2.gz NLDSSQJIVFHSJV-UHFFFAOYSA-N 1 0 270.380 2.541 50 10 CFCARO COc1ccc(CC[NH2+]Cc2ccccc2O)cc1 ZINC000006787324 170243611 /nfs/dbraw/zinc/24/36/11/170243611.db2.gz LQWKWTBJJOWQKM-UHFFFAOYSA-N 1 0 257.333 2.733 50 10 CFCARO COC(=O)c1cc2ccccc2c(C[NH+]2CCCC2)c1O ZINC000008061789 170316917 /nfs/dbraw/zinc/31/69/17/170316917.db2.gz VSHPWKMZWHLUDE-UHFFFAOYSA-N 1 0 285.343 2.928 50 10 CFCARO C[N@H+](CCOc1ccccc1)Cc1ccc(N)cc1 ZINC000043458262 175050557 /nfs/dbraw/zinc/05/05/57/175050557.db2.gz SRWKAPLMXXGYPA-UHFFFAOYSA-N 1 0 256.349 2.780 50 10 CFCARO Cc1ccc([C@@H]2Cc3cc(O)c(O)cc3C[NH2+]2)cc1 ZINC000019801724 280968930 /nfs/dbraw/zinc/96/89/30/280968930.db2.gz ADZWPLBRSZUUJP-AWEZNQCLSA-N 1 0 255.317 2.793 50 10 CFCARO Cc1ccc([C@H]2Cc3cc(O)c(O)cc3C[NH2+]2)cc1 ZINC000019801726 281006049 /nfs/dbraw/zinc/00/60/49/281006049.db2.gz ADZWPLBRSZUUJP-CQSZACIVSA-N 1 0 255.317 2.793 50 10 CFCARO CN1CCC([N@H+](C)Cc2cc(Cl)ccc2O)CC1 ZINC000023281731 618359226 /nfs/dbraw/zinc/35/92/26/618359226.db2.gz CJQDFRPOAMYCKL-UHFFFAOYSA-N 1 0 268.788 2.572 50 10 CFCARO CC[C@H]([NH2+][C@@H]1CCCC[C@@H]1C(=O)NC)c1ccccc1O ZINC000156817468 188282097 /nfs/dbraw/zinc/28/20/97/188282097.db2.gz MEGVWQYWCCYYOG-SOUVJXGZSA-N 1 0 290.407 2.738 50 10 CFCARO C[N@@H+](Cc1cc2c(cc1O)OCO2)Cc1ccccc1F ZINC000010217228 371902803 /nfs/dbraw/zinc/90/28/03/371902803.db2.gz FWPHRIISXZKUNM-UHFFFAOYSA-N 1 0 289.306 2.892 50 10 CFCARO Oc1cc2[nH]c3ccccc3c2cc1C[NH+]1CCOCC1 ZINC000023466447 372260030 /nfs/dbraw/zinc/26/00/30/372260030.db2.gz NNQYBISXSHWLSP-UHFFFAOYSA-N 1 0 282.343 2.859 50 10 CFCARO C[N@H+](CCOc1ccccc1)Cc1ccc(O)c(O)c1 ZINC000067696463 373995110 /nfs/dbraw/zinc/99/51/10/373995110.db2.gz JRMDTEWBANWHHL-UHFFFAOYSA-N 1 0 273.332 2.609 50 10 CFCARO CCOC(=O)[C@@H]1CCC[N@H+](Cc2cc(C)cc(C)c2O)C1 ZINC000089983558 374982243 /nfs/dbraw/zinc/98/22/43/374982243.db2.gz PQSUZUHWZAFUED-CQSZACIVSA-N 1 0 291.391 2.784 50 10 CFCARO CCc1c(C)[nH+]c(N)nc1N[C@H](C)c1ccccc1O ZINC000095359898 375420123 /nfs/dbraw/zinc/42/01/23/375420123.db2.gz ZBGCJMRQRZUFOP-SNVBAGLBSA-N 1 0 272.352 2.808 50 10 CFCARO COc1ccc2ccc(O)c(C[N@@H+]3CCC[C@H](O)C3)c2c1 ZINC000007012044 170262229 /nfs/dbraw/zinc/26/22/29/170262229.db2.gz FZUKLFWELVZTAO-ZDUSSCGKSA-N 1 0 287.359 2.511 50 10 CFCARO c1nncn1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000005395217 275078329 /nfs/dbraw/zinc/07/83/29/275078329.db2.gz RDPWROISXNQTBI-UHFFFAOYSA-N 1 0 261.288 2.855 50 10 CFCARO C[C@@H](CCc1cccn1C)[NH2+]Cc1ccccc1O ZINC000095961939 185044934 /nfs/dbraw/zinc/04/49/34/185044934.db2.gz FAGOAOSEJLIRFM-ZDUSSCGKSA-N 1 0 258.365 2.842 50 10 CFCARO CSC1=[NH+]C(C)(C)C[C@](C)(c2ccc(O)cc2O)N1 ZINC000000033342 371511961 /nfs/dbraw/zinc/51/19/61/371511961.db2.gz QIRYTGXNZFLQTI-CQSZACIVSA-N 1 0 280.393 2.804 50 10 CFCARO Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000000166223 371546748 /nfs/dbraw/zinc/54/67/48/371546748.db2.gz PZWVVLZWQWIEAV-UHFFFAOYSA-N 1 0 267.376 2.591 50 10 CFCARO CC(C)(C)[C@]1(O)CN(c2ccccc2)C2=[N+]1CCCS2 ZINC000003226882 371781080 /nfs/dbraw/zinc/78/10/80/371781080.db2.gz FERUFWIXUBTLBN-MRXNPFEDSA-N 1 0 291.440 2.747 50 10 CFCARO COc1ccc(-n2c(C)cc(C[NH3+])c2C)c(OC)c1 ZINC000034936146 372518079 /nfs/dbraw/zinc/51/80/79/372518079.db2.gz CRUHYPXQAWUQTI-UHFFFAOYSA-N 1 0 260.337 2.570 50 10 CFCARO CNC(=O)C[C@@H](C)[N@H+](C)Cc1cc(C(C)(C)C)ccc1O ZINC000067678097 373991770 /nfs/dbraw/zinc/99/17/70/373991770.db2.gz ORPBOCPNBAONHJ-GFCCVEGCSA-N 1 0 292.423 2.646 50 10 CFCARO C[C@@H]([NH2+]Cc1ccccc1O)c1ccc(-n2cncn2)cc1 ZINC000069563934 374075065 /nfs/dbraw/zinc/07/50/65/374075065.db2.gz HTHCXNQTTZSMPG-CYBMUJFWSA-N 1 0 294.358 2.824 50 10 CFCARO CCN1CCCc2cc(C[NH2+]CCCOC)ccc21 ZINC000032919781 134769888 /nfs/dbraw/zinc/76/98/88/134769888.db2.gz BVHJPDNWIBLVAW-UHFFFAOYSA-N 1 0 262.397 2.585 50 10 CFCARO Cc1cc(C[NH2+][C@@H](C)[C@@H]2CCCOC2)ccc1N(C)C ZINC000408513930 230402843 /nfs/dbraw/zinc/40/28/43/230402843.db2.gz SJMUBSCRFQHURK-GOEBONIOSA-N 1 0 276.424 2.966 50 10 CFCARO Cc1ccc2c(c1)S/C(=C\c1cccc[n+]1C)N2CCO ZINC000004517529 371862472 /nfs/dbraw/zinc/86/24/72/371862472.db2.gz YEQIREVFIHALHT-UHFFFAOYSA-N 1 0 299.419 2.723 50 10 CFCARO C[C@H]([NH2+]Cc1ccc2c(c1)OCO2)c1ccccc1O ZINC000020124376 171006771 /nfs/dbraw/zinc/00/67/71/171006771.db2.gz CFHSVPVWWDEVBW-NSHDSACASA-N 1 0 271.316 2.972 50 10 CFCARO CN(C)c1ccc(-c2n(C)c3ccccc3[n+]2C)cc1 ZINC000000225680 371563186 /nfs/dbraw/zinc/56/31/86/371563186.db2.gz XQSLNGSRJSYIBL-UHFFFAOYSA-N 1 0 266.368 2.736 50 10 CFCARO C[N@@H+]1CCc2cc(O)c(O)cc2[C@@H](c2ccccc2)C1 ZINC000004475345 371857005 /nfs/dbraw/zinc/85/70/05/371857005.db2.gz LIHCKGZEDBNUJG-OAHLLOKOSA-N 1 0 269.344 2.718 50 10 in-vitro CFCARO Nc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019279052 372154835 /nfs/dbraw/zinc/15/48/35/372154835.db2.gz NQGOTIAYUKPHTA-UHFFFAOYSA-N 1 0 281.403 2.587 50 10 CFCARO Oc1ccccc1C[NH2+]Cc1ccc(N2CCCC2)nc1 ZINC000058158260 373627546 /nfs/dbraw/zinc/62/75/46/373627546.db2.gz XNYPKAOXTLYNTI-UHFFFAOYSA-N 1 0 283.375 2.677 50 10 CFCARO CCOC(=O)[C@H]1CCC[N@H+](Cc2cc(C)cc(C)c2O)C1 ZINC000089983560 374981400 /nfs/dbraw/zinc/98/14/00/374981400.db2.gz PQSUZUHWZAFUED-AWEZNQCLSA-N 1 0 291.391 2.784 50 10 CFCARO CC(C)(C)C[NH2+]Cc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000096403666 375485168 /nfs/dbraw/zinc/48/51/68/375485168.db2.gz IODWITYROHTKJT-UHFFFAOYSA-N 1 0 294.414 2.923 50 10 CFCARO Cc1cc(C[NH2+][C@H](C)[C@H]2CCCOC2)ccc1N(C)C ZINC000408513932 397564707 /nfs/dbraw/zinc/56/47/07/397564707.db2.gz SJMUBSCRFQHURK-ZBFHGGJFSA-N 1 0 276.424 2.966 50 10 CFCARO CN1CCCc2cc([C@H](C[NH3+])N3CCCCC3)ccc21 ZINC000034936237 277087772 /nfs/dbraw/zinc/08/77/72/277087772.db2.gz UXIXWMYPKBHCIF-KRWDZBQOSA-N 1 0 273.424 2.555 50 10 CFCARO CC[NH2+]Cc1cc(-c2cccc(OC)n2)ccc1O ZINC000012219156 371948131 /nfs/dbraw/zinc/94/81/31/371948131.db2.gz RHTDMQDGEYMPHD-UHFFFAOYSA-N 1 0 258.321 2.572 50 10 CFCARO CCn1ccc2ccc([C@@H]3[NH2+]CCc4nc[nH]c43)cc21 ZINC000065508411 373879941 /nfs/dbraw/zinc/87/99/41/373879941.db2.gz UFPYKCIZZQPCIG-HNNXBMFYSA-N 1 0 266.348 2.619 50 10 CFCARO C[C@@H](C(=O)N(C)C)[N@H+](C)Cc1cc(C(C)(C)C)ccc1O ZINC000067675995 373991290 /nfs/dbraw/zinc/99/12/90/373991290.db2.gz QNQFLFZRHIJOGC-LBPRGKRZSA-N 1 0 292.423 2.598 50 10 CFCARO Oc1ccccc1C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022586720 171393357 /nfs/dbraw/zinc/39/33/57/171393357.db2.gz UNQREPXQZNBLKO-UHFFFAOYSA-N 1 0 282.387 2.710 50 10 CFCARO CCN1C(=O)/C(=C\C=C2/CCC[N@@H+]2CC)SC1=S ZINC000031332101 276152519 /nfs/dbraw/zinc/15/25/19/276152519.db2.gz KKACEFKPAJPBRW-AMMQDNIMSA-N 1 0 282.434 2.750 50 10 CFCARO CN(C)c1ccc(/C=C/C[N@@H+]2CCCC[C@@H]2CO)cc1 ZINC000023282255 618358242 /nfs/dbraw/zinc/35/82/42/618358242.db2.gz OLOARAINLSJXOR-FUTAKVPZSA-N 1 0 274.408 2.613 50 10 CFCARO Cc1n[nH]cc1C[NH2+]Cc1ccc(N2CCCC2)cc1 ZINC000038011445 540090055 /nfs/dbraw/zinc/09/00/55/540090055.db2.gz CINQHZFLXOMAGG-UHFFFAOYSA-N 1 0 270.380 2.608 50 10 CFCARO CCN(CC)c1ccc(C[N@@H+]2CCC[C@H](CO)C2)cc1 ZINC000000757302 371649098 /nfs/dbraw/zinc/64/90/98/371649098.db2.gz ZHBKSQVEVGBEPO-INIZCTEOSA-N 1 0 276.424 2.737 50 10 CFCARO CCN(CC)c1ccc(C[NH2+]CCCCCO)cc1 ZINC000013718200 372044834 /nfs/dbraw/zinc/04/48/34/372044834.db2.gz GRXIYELEUZLHPA-UHFFFAOYSA-N 1 0 264.413 2.785 50 10 CFCARO c1ccc(C[NH2+]Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000020086578 372227020 /nfs/dbraw/zinc/22/70/20/372227020.db2.gz PCJZRZBHARWHHR-UHFFFAOYSA-N 1 0 282.387 2.813 50 10 CFCARO C[C@H]1C[N@H+](Cc2cccc(C(C)(C)C)c2O)CCN1C ZINC000067884991 374012645 /nfs/dbraw/zinc/01/26/45/374012645.db2.gz BBTCAQFPANWOHS-ZDUSSCGKSA-N 1 0 276.424 2.826 50 10 CFCARO CCOCC[N@H+](C)C1CCN(c2ccc(OC)cc2)CC1 ZINC000072801439 374286468 /nfs/dbraw/zinc/28/64/68/374286468.db2.gz VSXFVPQZKQNXHM-UHFFFAOYSA-N 1 0 292.423 2.632 50 10 CFCARO CN(C)c1ccc(C[N@H+](C)Cc2ccccn2)cc1 ZINC000089326542 374896292 /nfs/dbraw/zinc/89/62/92/374896292.db2.gz ZTNXZAMSVCTVJS-UHFFFAOYSA-N 1 0 255.365 2.780 50 10 CFCARO CC(C)[NH+]1CCN(CCCSc2nccs2)CC1 ZINC000188301813 382387556 /nfs/dbraw/zinc/38/75/56/382387556.db2.gz MTCWTBXWJZKPSB-UHFFFAOYSA-N 1 0 285.482 2.651 50 10 CFCARO CN(C)c1ccc(C[NH2+]Cc2ccc3c(c2)OCO3)cc1 ZINC000004865913 170032876 /nfs/dbraw/zinc/03/28/76/170032876.db2.gz KTUGGTLBCWQXLA-UHFFFAOYSA-N 1 0 284.359 2.771 50 10 CFCARO Oc1ccc2ccccc2c1C[NH+]1CCC(O)CC1 ZINC000009995929 170393540 /nfs/dbraw/zinc/39/35/40/170393540.db2.gz ZEYYVUSRAMNEDR-UHFFFAOYSA-N 1 0 257.333 2.502 50 10 CFCARO CNC(=O)C1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000057503908 175597235 /nfs/dbraw/zinc/59/72/35/175597235.db2.gz BIVAFZZGUJDHEE-UHFFFAOYSA-N 1 0 298.386 2.503 50 10 CFCARO CN(C)c1cccc(C[NH2+]Cc2ccc3c(c2)CCO3)c1 ZINC000078552631 177353478 /nfs/dbraw/zinc/35/34/78/177353478.db2.gz FWHNSCAVYAOYKU-UHFFFAOYSA-N 1 0 282.387 2.977 50 10 CFCARO COc1ccc(C[N@@H+]2CCc3ccccc3C2)c(O)c1 ZINC000000757265 651113816 /nfs/dbraw/zinc/11/38/16/651113816.db2.gz PWUJXGZZFRFQIZ-UHFFFAOYSA-N 1 0 269.344 2.959 50 10 CFCARO C[N@@H+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000000009073 371507595 /nfs/dbraw/zinc/50/75/95/371507595.db2.gz VMWNQDUVQKEIOC-CYBMUJFWSA-N 1 0 267.328 2.850 50 10 biogenic,fda CFCARO CSC1=[NH+]C(C)(C)C[C@@](C)(c2ccc(O)cc2O)N1 ZINC000000033343 371512090 /nfs/dbraw/zinc/51/20/90/371512090.db2.gz QIRYTGXNZFLQTI-AWEZNQCLSA-N 1 0 280.393 2.804 50 10 CFCARO CCN(CC)c1ccc(CN2CC[NH+](CC)CC2)cc1 ZINC000019633005 372179060 /nfs/dbraw/zinc/17/90/60/372179060.db2.gz JQIFAVDIUNKICQ-UHFFFAOYSA-N 1 0 275.440 2.670 50 10 CFCARO CCc1c(C)[nH+]c(N)nc1N[C@@H](C)c1ccccc1O ZINC000095359897 375420313 /nfs/dbraw/zinc/42/03/13/375420313.db2.gz ZBGCJMRQRZUFOP-JTQLQIEISA-N 1 0 272.352 2.808 50 10 CFCARO Cc1cc(N(C)C)ccc1C[NH2+][C@@H](C)CCn1cccn1 ZINC000097049306 375504568 /nfs/dbraw/zinc/50/45/68/375504568.db2.gz ZWSTZLVICCNHGT-HNNXBMFYSA-N 1 0 286.423 2.826 50 10 CFCARO CCn1c(C)cc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)c1C ZINC000004393406 393457753 /nfs/dbraw/zinc/45/77/53/393457753.db2.gz JDVHYXKYCQQPDO-KRWDZBQOSA-N 1 0 286.375 2.771 50 10 CFCARO CN(C)c1ccc([C@@H](C[NH3+])N2CCc3ccccc32)cc1 ZINC000022223798 171379769 /nfs/dbraw/zinc/37/97/69/171379769.db2.gz XQCDZEWIWQFYKM-GOSISDBHSA-N 1 0 281.403 2.815 50 10 CFCARO CCn1ccc2ccc([C@H]3[NH2+]CCc4nc[nH]c43)cc21 ZINC000065508409 175745649 /nfs/dbraw/zinc/74/56/49/175745649.db2.gz UFPYKCIZZQPCIG-OAHLLOKOSA-N 1 0 266.348 2.619 50 10 CFCARO COc1ccc(C[NH2+][C@@H](CO)c2ccccc2)cc1C ZINC000063000309 524085138 /nfs/dbraw/zinc/08/51/38/524085138.db2.gz UPJUADCPVPXEAK-INIZCTEOSA-N 1 0 271.360 2.827 50 10 CFCARO CC[C@H]([NH2+][C@H](CO)c1ccco1)c1ccccc1O ZINC000156135867 347993121 /nfs/dbraw/zinc/99/31/21/347993121.db2.gz MAYSEHOUWFJMRY-QWHCGFSZSA-N 1 0 261.321 2.760 50 10 CFCARO CC[NH+](CC)Cc1c([O-])ccc2c(C)cc(=O)oc21 ZINC000000068811 371521218 /nfs/dbraw/zinc/52/12/18/371521218.db2.gz LEZMQFRAVFKJCH-UHFFFAOYSA-N 1 0 261.321 2.649 50 10 CFCARO CC(C)OCCC[NH2+]Cc1ccc(N(C)C)cc1 ZINC000012382729 371957216 /nfs/dbraw/zinc/95/72/16/371957216.db2.gz GVEXSHVFTJUNPM-UHFFFAOYSA-N 1 0 250.386 2.657 50 10 CFCARO COc1cc(N2CC[NH2+]CC2)ccc1OCc1ccccc1 ZINC000016697005 372118379 /nfs/dbraw/zinc/11/83/79/372118379.db2.gz MWCMKTVYZSKEDS-UHFFFAOYSA-N 1 0 298.386 2.684 50 10 CFCARO C[NH+](C)CCN(Cc1ccccc1)Cc1ccccc1O ZINC000019360903 372156894 /nfs/dbraw/zinc/15/68/94/372156894.db2.gz ZDKASHDKXYAXHK-UHFFFAOYSA-N 1 0 284.403 2.956 50 10 CFCARO CC[C@H]1C[N@H+](Cc2c(O)ccc3ccncc32)CCO1 ZINC000027537822 372343275 /nfs/dbraw/zinc/34/32/75/372343275.db2.gz ITEKRGHJHCTCAE-ZDUSSCGKSA-N 1 0 272.348 2.551 50 10 CFCARO CCn1c(C)cc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)c1C ZINC000004393405 393457617 /nfs/dbraw/zinc/45/76/17/393457617.db2.gz JDVHYXKYCQQPDO-QGZVFWFLSA-N 1 0 286.375 2.771 50 10 CFCARO Nc1ccc(N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000008030949 393467997 /nfs/dbraw/zinc/46/79/97/393467997.db2.gz ZAMDJKJYSOHKKL-UHFFFAOYSA-N 1 0 259.397 2.724 50 10 CFCARO COc1ccc(-n2c(C)cc(C[NH3+])c2C)cc1OC ZINC000034936145 171896137 /nfs/dbraw/zinc/89/61/37/171896137.db2.gz BXABVYUWNMBBIA-UHFFFAOYSA-N 1 0 260.337 2.570 50 10 CFCARO Oc1ccc(Cl)cc1C[NH2+]CC[C@H]1CCCO1 ZINC000038095593 174109552 /nfs/dbraw/zinc/10/95/52/174109552.db2.gz FGKVGYGPNNIJQS-GFCCVEGCSA-N 1 0 255.745 2.704 50 10 CFCARO C[C@@H]([NH2+]Cc1ccc2c(c1)CCO2)[C@H](C)n1cccn1 ZINC000069418480 278357655 /nfs/dbraw/zinc/35/76/55/278357655.db2.gz FBJQAANNVUPZEF-OLZOCXBDSA-N 1 0 271.364 2.557 50 10 CFCARO CCCN1CCCc2cc(C[NH2+]CCCOC)ccc21 ZINC000032919793 534915901 /nfs/dbraw/zinc/91/59/01/534915901.db2.gz ATSWWUOXESKTIH-UHFFFAOYSA-N 1 0 276.424 2.975 50 10 CFCARO Nc1ccc(CCc2[nH]c3ccc(N)cc3[nH+]2)cc1 ZINC000000241730 371566441 /nfs/dbraw/zinc/56/64/41/371566441.db2.gz ZWAWQNGKGSYBNO-UHFFFAOYSA-N 1 0 252.321 2.513 50 10 CFCARO C[N@H+]1Cc2sccc2[C@@H](c2ccc(O)c(O)c2)C1 ZINC000025758422 372306679 /nfs/dbraw/zinc/30/66/79/372306679.db2.gz SYHALWYYSDMSLE-LLVKDONJSA-N 1 0 261.346 2.737 50 10 CFCARO COc1ccc(O)c(C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000055142221 373541240 /nfs/dbraw/zinc/54/12/40/373541240.db2.gz AMLQZZBLFDQKKD-UHFFFAOYSA-N 1 0 298.386 2.723 50 10 CFCARO CCN(CC)c1ccc(C[NH2+]CCCOC)cc1 ZINC000008701740 170346975 /nfs/dbraw/zinc/34/69/75/170346975.db2.gz QNCDUHSSLPOSRZ-UHFFFAOYSA-N 1 0 250.386 2.659 50 10 CFCARO COc1ccc(O)c([C@@H](C)[NH2+]C[C@@H]2CCSC2)c1 ZINC000228558293 524761939 /nfs/dbraw/zinc/76/19/39/524761939.db2.gz BNIWOVRHDHNZMA-MNOVXSKESA-N 1 0 267.394 2.805 50 10 CFCARO CCN(CC[NH+](CC)CC)Cc1ccc(N(C)C)cc1 ZINC000022027367 617941298 /nfs/dbraw/zinc/94/12/98/617941298.db2.gz CJIZZPMPFZIMFF-UHFFFAOYSA-N 1 0 277.456 2.916 50 10 CFCARO Cc1cc(C[NH2+][C@@H](C)[C@H]2CCCOC2)ccc1N(C)C ZINC000408513931 230402831 /nfs/dbraw/zinc/40/28/31/230402831.db2.gz SJMUBSCRFQHURK-HOCLYGCPSA-N 1 0 276.424 2.966 50 10 CFCARO CCOC(=O)[C@@H]1CCC[N@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000000238155 371564004 /nfs/dbraw/zinc/56/40/04/371564004.db2.gz YMLXGPHEORTYAX-OAHLLOKOSA-N 1 0 290.407 2.528 50 10 CFCARO C[N@@H+]1CCc2cc(O)c(O)cc2[C@H](c2ccccc2)C1 ZINC000002526572 371733223 /nfs/dbraw/zinc/73/32/23/371733223.db2.gz LIHCKGZEDBNUJG-HNNXBMFYSA-N 1 0 269.344 2.718 50 10 in-vitro CFCARO Cc1cc(O)c(C[NH+]2CCC([C@H](C)O)CC2)cc1C ZINC000095400111 375431284 /nfs/dbraw/zinc/43/12/84/375431284.db2.gz CZGRBULMLIFGDF-ZDUSSCGKSA-N 1 0 263.381 2.602 50 10 CFCARO CC[C@H](NC(=O)c1ccn2c[nH+]cc2c1)c1ccccc1O ZINC000095445915 184988361 /nfs/dbraw/zinc/98/83/61/184988361.db2.gz KYTQCAKAAHLWNE-HNNXBMFYSA-N 1 0 295.342 2.921 50 10 CFCARO CN(C)c1ccc(C[NH2+]CCc2nc3ccccc3[nH]2)cc1 ZINC000057353446 175594560 /nfs/dbraw/zinc/59/45/60/175594560.db2.gz FNLQAVMXURRCDD-UHFFFAOYSA-N 1 0 294.402 2.961 50 10 CFCARO CC1(C)C(c2ccccc2)[N+](=O)[C@@H](c2ccccc2O)N1O ZINC000000300187 280889048 /nfs/dbraw/zinc/88/90/48/280889048.db2.gz WHHJIPZDQPPKOH-MRXNPFEDSA-N 1 0 298.342 2.874 50 10 CFCARO CN1CCC[N@H+](Cc2c(O)ccc3ccccc32)CC1 ZINC000022586702 617684366 /nfs/dbraw/zinc/68/43/66/617684366.db2.gz DHPRFKMRBJIMQT-UHFFFAOYSA-N 1 0 270.376 2.683 50 10 CFCARO CC1CCN(c2ccc(C[NH2+]Cc3cncn3C)cc2)CC1 ZINC000108423552 136378656 /nfs/dbraw/zinc/37/86/56/136378656.db2.gz LPSCXWDOUUNDMO-UHFFFAOYSA-N 1 0 298.434 2.946 50 10 CFCARO CC[C@@H]([NH2+][C@H]1CCc2nc(C)cn2C1)c1ccccc1O ZINC000155518485 188212415 /nfs/dbraw/zinc/21/24/15/188212415.db2.gz VOYDZZPERZUGIS-DZGCQCFKSA-N 1 0 285.391 2.953 50 10 CFCARO CN(C)C(=O)[C@H]1CCC[N@@H+]1Cc1c(O)ccc2ccccc21 ZINC000083843977 540185711 /nfs/dbraw/zinc/18/57/11/540185711.db2.gz QXKJICSVMCESGK-MRXNPFEDSA-N 1 0 298.386 2.598 50 10 CFCARO CCN(CC)c1ccc(C[N@@H+]2CCC[C@@H](CO)C2)cc1 ZINC000000757300 371649212 /nfs/dbraw/zinc/64/92/12/371649212.db2.gz ZHBKSQVEVGBEPO-MRXNPFEDSA-N 1 0 276.424 2.737 50 10 CFCARO O=[N+]([O-])c1ccc([C@@H]2C[NH2+][C@@H](c3ccccc3O)O2)cc1 ZINC000019798881 372190352 /nfs/dbraw/zinc/19/03/52/372190352.db2.gz PBOFWEIDAMJOSD-LSDHHAIUSA-N 1 0 286.287 2.660 50 10 CFCARO CC[N@@H+](Cc1cccc(OC)c1O)CC1CCOCC1 ZINC000065408335 373868479 /nfs/dbraw/zinc/86/84/79/373868479.db2.gz ULULNBKIMJRNPT-UHFFFAOYSA-N 1 0 279.380 2.649 50 10 CFCARO OC[C@]1([NH2+]Cc2ccc3c(c2)CCO3)CCc2ccccc21 ZINC000095429776 285297542 /nfs/dbraw/zinc/29/75/42/285297542.db2.gz WPKCANWHDKXZSZ-LJQANCHMSA-N 1 0 295.382 2.545 50 10 CFCARO COc1cccc(C[N@@H+]2CCc3ccccc3C2)c1O ZINC000004988098 170049347 /nfs/dbraw/zinc/04/93/47/170049347.db2.gz PDTWQCNZTZEEIZ-UHFFFAOYSA-N 1 0 269.344 2.959 50 10 CFCARO C[N@H+](Cc1ccc(F)cc1)Cc1cc2c(cc1O)OCO2 ZINC000007141555 170268694 /nfs/dbraw/zinc/26/86/94/170268694.db2.gz RPGNHNFUKIVXSB-UHFFFAOYSA-N 1 0 289.306 2.892 50 10 CFCARO CC(=O)n1c2ccccc2[n+](C)c1Cc1ccccc1 ZINC000000388818 518221589 /nfs/dbraw/zinc/22/15/89/518221589.db2.gz IAWHYHGMIMHJLA-UHFFFAOYSA-N 1 0 265.336 2.717 50 10 CFCARO CC[C@H]([NH2+]Cc1c(C)nn(C)c1OC)c1ccccc1O ZINC000158124770 348004998 /nfs/dbraw/zinc/00/49/98/348004998.db2.gz MHATWDOWTKFQLF-AWEZNQCLSA-N 1 0 289.379 2.684 50 10 CFCARO CC[C@@H]([NH2+]Cc1c(C)nn(C)c1OC)c1ccccc1O ZINC000158124912 348005151 /nfs/dbraw/zinc/00/51/51/348005151.db2.gz MHATWDOWTKFQLF-CQSZACIVSA-N 1 0 289.379 2.684 50 10 CFCARO CN1CCc2cc(C[N@@H+]3CCC[C@@H]3Cn3ccnc3)ccc21 ZINC000170603121 348056019 /nfs/dbraw/zinc/05/60/19/348056019.db2.gz HAFKJWYOXHROQD-QGZVFWFLSA-N 1 0 296.418 2.540 50 10 CFCARO O=[N+]([O-])c1ccc([C@H]2C[NH2+][C@H](c3ccccc3O)O2)cc1 ZINC000019798886 372189900 /nfs/dbraw/zinc/18/99/00/372189900.db2.gz PBOFWEIDAMJOSD-CABCVRRESA-N 1 0 286.287 2.660 50 10 CFCARO Cc1cnn([C@@H](C)[C@H](C)[NH2+]Cc2ccc3c(c2)CCO3)c1 ZINC000069458734 374066253 /nfs/dbraw/zinc/06/62/53/374066253.db2.gz TYHHQEFLQBMPCE-KBPBESRZSA-N 1 0 285.391 2.866 50 10 CFCARO C[C@@H]([NH2+]Cc1ccc2c(c1)OCO2)c1ccccc1O ZINC000020124375 171006698 /nfs/dbraw/zinc/00/66/98/171006698.db2.gz CFHSVPVWWDEVBW-LLVKDONJSA-N 1 0 271.316 2.972 50 10 CFCARO CC[C@H]([NH2+]C[C@@H](O)C(C)(C)C)c1ccccc1O ZINC000155809701 347988655 /nfs/dbraw/zinc/98/86/55/347988655.db2.gz AJPHWXIWMXEWSO-GXTWGEPZSA-N 1 0 251.370 2.840 50 10 CFCARO CCN(CC)c1ccc(C[NH2+]CCCn2ccnc2)cc1 ZINC000010314094 371906652 /nfs/dbraw/zinc/90/66/52/371906652.db2.gz QYDWETJQNNZBNB-UHFFFAOYSA-N 1 0 286.423 2.909 50 10 CFCARO COc1ccc(N2CC[N@H+](CCCSC)[C@H](C)C2)cc1 ZINC000072168302 374234625 /nfs/dbraw/zinc/23/46/25/374234625.db2.gz FZHPKJRDDJMVEO-CQSZACIVSA-N 1 0 294.464 2.959 50 10 CFCARO COc1cc2c(cc1OC)[C@@H](c1ccccc1O)[NH2+]CC2 ZINC000000034444 169511806 /nfs/dbraw/zinc/51/18/06/169511806.db2.gz MHCUVSNFIKUPME-QGZVFWFLSA-N 1 0 285.343 2.645 50 10 CFCARO Cc1cc(C[NH2+][C@H](C)[C@@H]2CCCOC2)ccc1N(C)C ZINC000408513929 397564718 /nfs/dbraw/zinc/56/47/18/397564718.db2.gz SJMUBSCRFQHURK-GDBMZVCRSA-N 1 0 276.424 2.966 50 10 CFCARO Oc1ccc2ccccc2c1C[N@H+]1CCC[C@H](O)C1 ZINC000007011661 170262366 /nfs/dbraw/zinc/26/23/66/170262366.db2.gz VILKJYVGSKHXON-ZDUSSCGKSA-N 1 0 257.333 2.502 50 10 CFCARO COc1ccc(C[NH2+]Cc2ccc(N(C)C)cc2)cc1O ZINC000020146007 171032083 /nfs/dbraw/zinc/03/20/83/171032083.db2.gz DRZPNMJOANVXNN-UHFFFAOYSA-N 1 0 286.375 2.757 50 10 CFCARO CN(C)c1ccc([C@H](C[NH3+])N2CCc3ccccc32)cc1 ZINC000022223799 171379766 /nfs/dbraw/zinc/37/97/66/171379766.db2.gz XQCDZEWIWQFYKM-SFHVURJKSA-N 1 0 281.403 2.815 50 10 CFCARO CCC[N@H+](Cc1ccncc1)Cc1ccc(O)c(O)c1 ZINC000067817262 175794469 /nfs/dbraw/zinc/79/44/69/175794469.db2.gz HOPQBFYIGUNSRY-UHFFFAOYSA-N 1 0 272.348 2.905 50 10 CFCARO CC(C)([NH3+])Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000005481620 346211952 /nfs/dbraw/zinc/21/19/52/346211952.db2.gz RKYLDOXFRUCEGA-UHFFFAOYSA-N 1 0 280.327 2.569 50 10 CFCARO CC[C@@H]([NH2+]C[C@@H](O)C(C)(C)C)c1ccccc1O ZINC000155809809 347988641 /nfs/dbraw/zinc/98/86/41/347988641.db2.gz AJPHWXIWMXEWSO-TZMCWYRMSA-N 1 0 251.370 2.840 50 10 CFCARO COc1ccc(C[NH2+]Cc2ccc3c(c2)CCO3)cc1OC ZINC000107828171 186193929 /nfs/dbraw/zinc/19/39/29/186193929.db2.gz RQFUALDHHPPYQG-UHFFFAOYSA-N 1 0 299.370 2.929 50 10 CFCARO CN(C)c1ccc(C[N@H+](C)CCc2ccccn2)cc1 ZINC000000211438 371559771 /nfs/dbraw/zinc/55/97/71/371559771.db2.gz RNIBTSWDTQXXAX-UHFFFAOYSA-N 1 0 269.392 2.822 50 10 CFCARO Cc1cnn([C@@H](C)[C@@H](C)[NH2+]Cc2ccc3c(c2)CCO3)c1 ZINC000069458728 374065219 /nfs/dbraw/zinc/06/52/19/374065219.db2.gz TYHHQEFLQBMPCE-KGLIPLIRSA-N 1 0 285.391 2.866 50 10 CFCARO OC[C@@]1([NH2+]Cc2ccc3c(c2)CCO3)CCc2ccccc21 ZINC000095429775 375444939 /nfs/dbraw/zinc/44/49/39/375444939.db2.gz WPKCANWHDKXZSZ-IBGZPJMESA-N 1 0 295.382 2.545 50 10 CFCARO CC[C@@H](NC(=O)c1ccn2c[nH+]cc2c1)c1ccccc1O ZINC000095445916 375452243 /nfs/dbraw/zinc/45/22/43/375452243.db2.gz KYTQCAKAAHLWNE-OAHLLOKOSA-N 1 0 295.342 2.921 50 10 CFCARO CCN(CC)c1ccc(C[NH2+]C[C@@H]2CCCO2)cc1 ZINC000000378566 169623412 /nfs/dbraw/zinc/62/34/12/169623412.db2.gz NGJVPKOSAHIGHX-INIZCTEOSA-N 1 0 262.397 2.801 50 10 CFCARO CCOC(=O)C1CC[NH+](Cc2c(C)cc(C)cc2O)CC1 ZINC000006594720 170218033 /nfs/dbraw/zinc/21/80/33/170218033.db2.gz KCYLQZXXVAINKU-UHFFFAOYSA-N 1 0 291.391 2.784 50 10 CFCARO CN(C)c1ccc(C[NH2+]C[C@@H](O)c2ccccc2)cc1 ZINC000035539896 172246371 /nfs/dbraw/zinc/24/63/71/172246371.db2.gz MBKKQBCPOLHWAT-QGZVFWFLSA-N 1 0 270.376 2.576 50 10 CFCARO COc1ccc(O)c([C@H](C)[NH2+]C[C@H]2CCSC2)c1 ZINC000228558310 524771760 /nfs/dbraw/zinc/77/17/60/524771760.db2.gz BNIWOVRHDHNZMA-WDEREUQCSA-N 1 0 267.394 2.805 50 10 CFCARO COc1ccc(O)c([C@@H](C)[NH2+]Cc2cccnc2C)c1 ZINC000705526574 781141703 /nfs/dbraw/zinc/14/17/03/781141703.db2.gz DIAVTVXNTVSEKR-GFCCVEGCSA-N 1 0 272.348 2.955 50 10 CFCARO Cc1nn(-c2ccccc2)c2c1C(=O)C([N+]#N)C(C)(C)C2 ZINC000004461576 282242180 /nfs/dbraw/zinc/24/21/80/282242180.db2.gz FUWDAYKZUPWYSJ-UHFFFAOYSA-N 1 0 280.331 2.617 50 10 CFCARO CC[C@@H]([NH2+][C@@H]1CCc2nc(C)cn2C1)c1ccccc1O ZINC000155518306 188212388 /nfs/dbraw/zinc/21/23/88/188212388.db2.gz VOYDZZPERZUGIS-UKRRQHHQSA-N 1 0 285.391 2.953 50 10 CFCARO CCOC(=O)[C@H]1CCC[N@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000000238150 371565186 /nfs/dbraw/zinc/56/51/86/371565186.db2.gz YMLXGPHEORTYAX-HNNXBMFYSA-N 1 0 290.407 2.528 50 10 CFCARO C[NH+](C)Cc1cc(C(C)(C)C)cc(C[NH+](C)C)c1[O-] ZINC000000610623 371643614 /nfs/dbraw/zinc/64/36/14/371643614.db2.gz HFYDSFHQXIJOCT-UHFFFAOYSA-N 1 0 264.413 2.813 50 10 in-vitro CFCARO O=[N+]([O-])c1ccc([C@@H]2C[NH2+][C@H](c3ccccc3O)O2)cc1 ZINC000019798883 372190104 /nfs/dbraw/zinc/19/01/04/372190104.db2.gz PBOFWEIDAMJOSD-GJZGRUSLSA-N 1 0 286.287 2.660 50 10 CFCARO Cn1c(/C=C/C=C/[NH+]2CCCC2)nc2ccccc2c1=O ZINC000059602423 373684120 /nfs/dbraw/zinc/68/41/20/373684120.db2.gz IPVUQJUHRMMYAN-ZVSIBQGLSA-N 1 0 281.359 2.556 50 10 CFCARO C[N@H+](Cc1cc(F)ccc1O)CC1(CO)CCCC1 ZINC000067921788 374014729 /nfs/dbraw/zinc/01/47/29/374014729.db2.gz AMAHPQWIXFBKMD-UHFFFAOYSA-N 1 0 267.344 2.516 50 10 CFCARO C[C@H](C(=O)N(C)C)[N@H+](C)Cc1cc(C(C)(C)C)ccc1O ZINC000067675996 373992613 /nfs/dbraw/zinc/99/26/13/373992613.db2.gz QNQFLFZRHIJOGC-GFCCVEGCSA-N 1 0 292.423 2.598 50 10 CFCARO COc1cc2c(cc1OC)[C@@H](Cc1ccc(N)cc1)[NH2+]CC2 ZINC000071772918 274102626 /nfs/dbraw/zinc/10/26/26/274102626.db2.gz JFUCIADNJXISGH-MRXNPFEDSA-N 1 0 298.386 2.716 50 10 CFCARO c1ccc2c(c1)C[C@H]([NH2+]Cc1ccc3c(c1)CCO3)CO2 ZINC000019787952 651293955 /nfs/dbraw/zinc/29/39/55/651293955.db2.gz BSWJNBXSPLEUSR-INIZCTEOSA-N 1 0 281.355 2.715 50 10 CFCARO CN1CCCc2cc([C@@H](C[NH3+])N3CCCCC3)ccc21 ZINC000034936236 372518461 /nfs/dbraw/zinc/51/84/61/372518461.db2.gz UXIXWMYPKBHCIF-QGZVFWFLSA-N 1 0 273.424 2.555 50 10 CFCARO Oc1ccc(F)cc1C[NH2+][C@@H]1CCO[C@@]2(CCSC2)C1 ZINC000180838893 380704089 /nfs/dbraw/zinc/70/40/89/380704089.db2.gz NEQBYYYDHYOBOA-HIFRSBDPSA-N 1 0 297.395 2.676 50 10 CFCARO CN(C)c1ccc([C@@H]2[NH2+]CC[C@@]3(O)CCCC[C@H]23)cc1 ZINC000005797939 170141282 /nfs/dbraw/zinc/14/12/82/170141282.db2.gz CJWFTHZGKMRDJR-IKGGRYGDSA-N 1 0 274.408 2.708 50 10 CFCARO Oc1ccc2ccccc2c1C[N@H+]1CCC[C@@H](O)C1 ZINC000007011662 170262241 /nfs/dbraw/zinc/26/22/41/170262241.db2.gz VILKJYVGSKHXON-CYBMUJFWSA-N 1 0 257.333 2.502 50 10 CFCARO CN(C)c1ccc(C[NH2+]C[C@H](O)c2ccccc2)cc1 ZINC000035539893 172246139 /nfs/dbraw/zinc/24/61/39/172246139.db2.gz MBKKQBCPOLHWAT-KRWDZBQOSA-N 1 0 270.376 2.576 50 10 CFCARO COc1ccccc1N1CC[NH+](Cc2ccccc2O)CC1 ZINC000055292350 524557180 /nfs/dbraw/zinc/55/71/80/524557180.db2.gz RGOCWRJQFQNXHM-UHFFFAOYSA-N 1 0 298.386 2.723 50 10 CFCARO COc1ccc(O)c([C@H](C)[NH2+]C[C@@H]2CCSC2)c1 ZINC000228558298 524771463 /nfs/dbraw/zinc/77/14/63/524771463.db2.gz BNIWOVRHDHNZMA-QWRGUYRKSA-N 1 0 267.394 2.805 50 10 CFCARO CC[C@@H]([NH2+]CCC(=O)NC1CCCC1)c1ccccc1O ZINC000095985120 185055611 /nfs/dbraw/zinc/05/56/11/185055611.db2.gz MSUGKHJQDFXLBI-OAHLLOKOSA-N 1 0 290.407 2.882 50 10 CFCARO Cc1cccc(N2CC[NH+](Cc3ccc(N)cc3)CC2)c1 ZINC000019386994 372157840 /nfs/dbraw/zinc/15/78/40/372157840.db2.gz KHQHXBNAKCNBCB-UHFFFAOYSA-N 1 0 281.403 2.899 50 10 CFCARO CCCN1CCCc2cc(C[NH2+]CCOC)ccc21 ZINC000032919787 372476556 /nfs/dbraw/zinc/47/65/56/372476556.db2.gz WDTYYYHJDYGTKB-UHFFFAOYSA-N 1 0 262.397 2.585 50 10 CFCARO Oc1ccc(Cl)cc1C[NH2+]CC[C@@H]1CCCO1 ZINC000038095592 174109289 /nfs/dbraw/zinc/10/92/89/174109289.db2.gz FGKVGYGPNNIJQS-LBPRGKRZSA-N 1 0 255.745 2.704 50 10 CFCARO COc1ccc(C[NH2+][C@H](CO)c2ccccc2)cc1C ZINC000063000310 524089948 /nfs/dbraw/zinc/08/99/48/524089948.db2.gz UPJUADCPVPXEAK-MRXNPFEDSA-N 1 0 271.360 2.827 50 10 CFCARO CN(C)c1ccc(/C=C/C[N@@H+]2CCCC[C@H]2CO)cc1 ZINC000023282256 618358683 /nfs/dbraw/zinc/35/86/83/618358683.db2.gz OLOARAINLSJXOR-RTRPANQVSA-N 1 0 274.408 2.613 50 10 CFCARO CC[C@H]([NH2+]CCC(=O)NC1CCCC1)c1ccccc1O ZINC000095985119 185055069 /nfs/dbraw/zinc/05/50/69/185055069.db2.gz MSUGKHJQDFXLBI-HNNXBMFYSA-N 1 0 290.407 2.882 50 10 CFCARO CC(C)CC[NH2+]Cc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000236733152 348236061 /nfs/dbraw/zinc/23/60/61/348236061.db2.gz DGDMFRYAUAQNJV-UHFFFAOYSA-N 1 0 294.414 2.923 50 10 CFCARO CN(C)c1ccc(/C=C/C[NH+]2CCSCC2)cc1 ZINC000000219746 371561197 /nfs/dbraw/zinc/56/11/97/371561197.db2.gz YJKLYNPDUNGBFB-ONEGZZNKSA-N 1 0 262.422 2.815 50 10 CFCARO CC[NH+](CC)CCN(C)Cc1ccc(N(C)C)cc1 ZINC000019637299 372177806 /nfs/dbraw/zinc/17/78/06/372177806.db2.gz ZXHPOBWSDCCXDR-UHFFFAOYSA-N 1 0 263.429 2.526 50 10 CFCARO COc1ccc(N2CC[NH+](Cc3ccc(O)cc3)CC2)cc1 ZINC000067519081 373981271 /nfs/dbraw/zinc/98/12/71/373981271.db2.gz WGQXHFLNDUDANR-UHFFFAOYSA-N 1 0 298.386 2.723 50 10 CFCARO CN(C)c1ccc(C[N@@H+]2CCC[C@@H]2Cn2ccnc2)cc1 ZINC000195573506 382769969 /nfs/dbraw/zinc/76/99/69/382769969.db2.gz BTUGQNWEUWAWGA-QGZVFWFLSA-N 1 0 284.407 2.614 50 10 CFCARO CC[N@H+](CCN(C)C)Cc1cc(-c2cccnc2)ccc1O ZINC000020211353 171074832 /nfs/dbraw/zinc/07/48/32/171074832.db2.gz HLWFSGULZMJZKN-UHFFFAOYSA-N 1 0 299.418 2.838 50 10 CFCARO c1cc2c(c(C[NH2+]Cc3ccc4c(c3)CCO4)c1)OCO2 ZINC000040667256 174367207 /nfs/dbraw/zinc/36/72/07/174367207.db2.gz PGGBIDUVWPNEKB-UHFFFAOYSA-N 1 0 283.327 2.640 50 10 CFCARO CC1CC[NH+](Cc2c(O)ccc3c2CCC(=O)N3)CC1 ZINC000015525093 275941436 /nfs/dbraw/zinc/94/14/36/275941436.db2.gz GXEMRDCFTQYSQJ-UHFFFAOYSA-N 1 0 274.364 2.509 50 10 CFCARO CN(C)c1ccc([C@@H]2[NH2+]CC[C@]3(O)CCCC[C@@H]23)cc1 ZINC000015799410 326848535 /nfs/dbraw/zinc/84/85/35/326848535.db2.gz CJWFTHZGKMRDJR-YESZJQIVSA-N 1 0 274.408 2.708 50 10 CFCARO Cc1cn2c(n1)[C@@H](C[NH2+]Cc1ccc3c(c1)CCO3)CCC2 ZINC000095402060 347698322 /nfs/dbraw/zinc/69/83/22/347698322.db2.gz HFUCWFQORAQQBY-MRXNPFEDSA-N 1 0 297.402 2.794 50 10 CFCARO Cc1cn2c(n1)[C@H](C[NH2+]Cc1ccc3c(c1)CCO3)CCC2 ZINC000095402059 347698532 /nfs/dbraw/zinc/69/85/32/347698532.db2.gz HFUCWFQORAQQBY-INIZCTEOSA-N 1 0 297.402 2.794 50 10 CFCARO CCOC(=O)c1c(C)oc2ccc(O)c(C[NH+](C)C)c21 ZINC000000083554 371524920 /nfs/dbraw/zinc/52/49/20/371524920.db2.gz GATPAACXDAABQH-UHFFFAOYSA-N 1 0 277.320 2.685 50 10 CFCARO CN(C)c1ccc([C@@H](C[NH3+])N2CCc3ccccc3C2)cc1 ZINC000020226084 372235145 /nfs/dbraw/zinc/23/51/45/372235145.db2.gz UHUGNEUVSCYPMH-LJQANCHMSA-N 1 0 295.430 2.811 50 10 CFCARO COc1cccc(C[NH+]2CCN(c3ccccc3)CC2)c1O ZINC000057537496 373598365 /nfs/dbraw/zinc/59/83/65/373598365.db2.gz VEKVWLDGESNUCV-UHFFFAOYSA-N 1 0 298.386 2.723 50 10 CFCARO COc1cccc(C[N@H+](C)[C@H](C)c2ccncc2)c1O ZINC000065384257 373862190 /nfs/dbraw/zinc/86/21/90/373862190.db2.gz JSBWVDDTUJCSMP-GFCCVEGCSA-N 1 0 272.348 2.989 50 10 CFCARO C[C@H]([NH2+]Cc1ccc2c(c1)CCO2)[C@H](C)n1cccn1 ZINC000069418478 374062374 /nfs/dbraw/zinc/06/23/74/374062374.db2.gz FBJQAANNVUPZEF-STQMWFEESA-N 1 0 271.364 2.557 50 10 CFCARO C[N@@H+]1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3 ZINC000000155525 393448396 /nfs/dbraw/zinc/44/83/96/393448396.db2.gz VMWNQDUVQKEIOC-ZDUSSCGKSA-N 1 0 267.328 2.850 50 10 in-man CFCARO C[C@H]([C@H](C)[NH2+]Cc1ccc2c(c1)CCO2)n1cccn1 ZINC000069418474 393637055 /nfs/dbraw/zinc/63/70/55/393637055.db2.gz FBJQAANNVUPZEF-QWHCGFSZSA-N 1 0 271.364 2.557 50 10 CFCARO COc1ccc(C[NH2+]Cc2cccc(OC)c2O)cc1 ZINC000004715519 170004252 /nfs/dbraw/zinc/00/42/52/170004252.db2.gz UGWRONXZBTXQLN-UHFFFAOYSA-N 1 0 273.332 2.699 50 10 CFCARO CN(C)c1ccc([C@@H](CNC(=O)C(C)(C)C)[NH+](C)C)cc1 ZINC000005097790 170065635 /nfs/dbraw/zinc/06/56/35/170065635.db2.gz WJBHSURBFBMKMY-OAHLLOKOSA-N 1 0 291.439 2.518 50 10 CFCARO COc1cccc(C[NH2+]Cc2ccc(F)cc2F)c1O ZINC000040477123 174283088 /nfs/dbraw/zinc/28/30/88/174283088.db2.gz VBUAIXHKTNHEFY-UHFFFAOYSA-N 1 0 279.286 2.969 50 10 CFCARO CN(C)c1ccc([C@@H]2[NH2+]CC[C@]3(O)CCCC[C@H]23)cc1 ZINC000002576547 289411527 /nfs/dbraw/zinc/41/15/27/289411527.db2.gz CJWFTHZGKMRDJR-IXDOHACOSA-N 1 0 274.408 2.708 50 10 CFCARO CC[C@H]([NH2+][C@@H](CO)c1ccco1)c1ccccc1O ZINC000156135649 347992718 /nfs/dbraw/zinc/99/27/18/347992718.db2.gz MAYSEHOUWFJMRY-STQMWFEESA-N 1 0 261.321 2.760 50 10 CFCARO CC[C@@H]([NH2+]CC1(OC)CCOCC1)c1ccccc1O ZINC000156829767 188283414 /nfs/dbraw/zinc/28/34/14/188283414.db2.gz ZKWXKHIRMRKECH-CQSZACIVSA-N 1 0 279.380 2.629 50 10 CFCARO CN(C)C(=O)[C@@H]1CCC[N@@H+]1Cc1c(O)ccc2ccccc21 ZINC000083843975 540185683 /nfs/dbraw/zinc/18/56/83/540185683.db2.gz QXKJICSVMCESGK-INIZCTEOSA-N 1 0 298.386 2.598 50 10 CFCARO C[NH2+]Cc1ccccc1Sc1ccc(O)c(O)c1 ZINC000000347787 371590868 /nfs/dbraw/zinc/59/08/68/371590868.db2.gz RQBUZXVFWISQFD-UHFFFAOYSA-N 1 0 261.346 2.968 50 10 CFCARO Cc1n[nH]cc1C[NH2+]Cc1ccc(N2CCCCC2)cc1 ZINC000037989215 372751786 /nfs/dbraw/zinc/75/17/86/372751786.db2.gz YJJBEQPBOUHXKT-UHFFFAOYSA-N 1 0 284.407 2.998 50 10 CFCARO COc1cccc(C[N@H+](C)Cc2ccc(C)o2)c1O ZINC000065381145 373861754 /nfs/dbraw/zinc/86/17/54/373861754.db2.gz QTDWLZPAVJLCBX-UHFFFAOYSA-N 1 0 261.321 2.934 50 10 CFCARO COc1cccc(C[N@H+](C)[C@@H](C)c2ccncc2)c1O ZINC000065384255 373862227 /nfs/dbraw/zinc/86/22/27/373862227.db2.gz JSBWVDDTUJCSMP-LBPRGKRZSA-N 1 0 272.348 2.989 50 10 CFCARO Oc1cc2c(cc1C[N@@H+]1CCc3ccccc3C1)OCO2 ZINC000005066513 170063173 /nfs/dbraw/zinc/06/31/73/170063173.db2.gz YCUHIRYZHUOVFM-UHFFFAOYSA-N 1 0 283.327 2.679 50 10 CFCARO Cc1cc([C@H]2[NH2+]CCc3nc[nH]c32)ccc1N1CCCC1 ZINC000065394951 775284347 /nfs/dbraw/zinc/28/43/47/775284347.db2.gz PLLHJAXDKISJJT-MRXNPFEDSA-N 1 0 282.391 2.553 50 10 CFCARO CC[C@H]([NH2+][C@@H]1CCc2nc(C)cn2C1)c1ccccc1O ZINC000155518217 188212083 /nfs/dbraw/zinc/21/20/83/188212083.db2.gz VOYDZZPERZUGIS-HIFRSBDPSA-N 1 0 285.391 2.953 50 10 CFCARO CCOC(=O)C1CC[NH+](Cc2ccc(N(C)C)cc2)CC1 ZINC000000238460 371564733 /nfs/dbraw/zinc/56/47/33/371564733.db2.gz CMZWPHXJBDKOEM-UHFFFAOYSA-N 1 0 290.407 2.528 50 10 CFCARO c1ccc(COc2ccc(N3CC[NH2+]CC3)cc2)cc1 ZINC000002556736 371736519 /nfs/dbraw/zinc/73/65/19/371736519.db2.gz BSYHPGDHIZWPSR-UHFFFAOYSA-N 1 0 268.360 2.675 50 10 CFCARO CC1(C)C(c2ccccc2)[N+](=O)[C@H](c2ccccc2O)N1O ZINC000002865164 371760633 /nfs/dbraw/zinc/76/06/33/371760633.db2.gz WHHJIPZDQPPKOH-INIZCTEOSA-N 1 0 298.342 2.874 50 10 CFCARO CCCCNC(=O)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000004690803 371874003 /nfs/dbraw/zinc/87/40/03/371874003.db2.gz MQLZPZBKSTVHRM-UHFFFAOYSA-N 1 0 290.407 2.521 50 10 CFCARO COc1ccc(CC[NH2+]Cc2ccccc2O)cc1OC ZINC000004932679 371877780 /nfs/dbraw/zinc/87/77/80/371877780.db2.gz DVWHVPFVGDDNEB-UHFFFAOYSA-N 1 0 287.359 2.742 50 10 CFCARO Oc1ccccc1C[NH+]1CCN(c2ccccc2F)CC1 ZINC000023281411 372256610 /nfs/dbraw/zinc/25/66/10/372256610.db2.gz UKFFZRJWKMGMTJ-UHFFFAOYSA-N 1 0 286.350 2.854 50 10 CFCARO CCOc1cccc(C[NH2+][C@@H]2c3ccccc3C[C@@H]2O)c1O ZINC000060332802 373691316 /nfs/dbraw/zinc/69/13/16/373691316.db2.gz VWWCRDCNYWCDFV-DOTOQJQBSA-N 1 0 299.370 2.539 50 10 CFCARO COc1cccc(C[N@H+](C)[C@H](C)Cc2ccccn2)c1O ZINC000065395140 373863786 /nfs/dbraw/zinc/86/37/86/373863786.db2.gz IFAIRVLRBVVQPL-CYBMUJFWSA-N 1 0 286.375 2.859 50 10 CFCARO Oc1ccc(F)cc1CN1CCC[N@@H+](C2CCCC2)CC1 ZINC000067787094 374002094 /nfs/dbraw/zinc/00/20/94/374002094.db2.gz BUGVITLONHPSEV-UHFFFAOYSA-N 1 0 292.398 2.982 50 10 CFCARO c1cnn(CC[NH2+]Cc2ccc(N3CCCCC3)cc2)c1 ZINC000048449596 412905633 /nfs/dbraw/zinc/90/56/33/412905633.db2.gz RDRWPPMINXHQMB-UHFFFAOYSA-N 1 0 284.407 2.663 50 10 CFCARO CN1CC[NH+](Cc2cc(-c3ccccc3)ccc2O)CC1 ZINC000299773474 382045775 /nfs/dbraw/zinc/04/57/75/382045775.db2.gz CGBSVSATTKLZNY-UHFFFAOYSA-N 1 0 282.387 2.807 50 10 CFCARO O=c1[nH][n+](-c2ccc(Cl)cc2)cc2ccccc21 ZINC000013395950 285398353 /nfs/dbraw/zinc/39/83/53/285398353.db2.gz WENMELRXJYNJOM-UHFFFAOYSA-O 1 0 257.700 2.871 50 10 CFCARO C[C@@H]1C[N@H+](Cc2cccc(C(C)(C)C)c2O)CCN1C ZINC000067884988 393634107 /nfs/dbraw/zinc/63/41/07/393634107.db2.gz BBTCAQFPANWOHS-CYBMUJFWSA-N 1 0 276.424 2.826 50 10 CFCARO COCC[NH2+]Cc1cc(C)n(-c2ccccc2)c1C ZINC000037329013 173130378 /nfs/dbraw/zinc/13/03/78/173130378.db2.gz OCYLXJJSBDWZLK-UHFFFAOYSA-N 1 0 258.365 2.830 50 10 CFCARO C[C@H]([NH2+]Cc1ccccc1O)c1ccc(-n2cncn2)cc1 ZINC000069563931 175839459 /nfs/dbraw/zinc/83/94/59/175839459.db2.gz HTHCXNQTTZSMPG-ZDUSSCGKSA-N 1 0 294.358 2.824 50 10 CFCARO COc1cc2c(cc1OC)[C@H](Cc1ccc(N)cc1)[NH2+]CC2 ZINC000071772917 274102726 /nfs/dbraw/zinc/10/27/26/274102726.db2.gz JFUCIADNJXISGH-INIZCTEOSA-N 1 0 298.386 2.716 50 10 CFCARO COc1ccc(O)c([C@H](C)[NH2+]Cc2cccnc2C)c1 ZINC000705526576 781142380 /nfs/dbraw/zinc/14/23/80/781142380.db2.gz DIAVTVXNTVSEKR-LBPRGKRZSA-N 1 0 272.348 2.955 50 10 CFCARO CN(C)c1ccc([C@H](N)[C@@H]([NH3+])c2ccc(N(C)C)cc2)cc1 ZINC000095532362 185004487 /nfs/dbraw/zinc/00/44/87/185004487.db2.gz XSUOYNMDPIEXBN-ROUUACIJSA-N 1 0 298.434 2.518 50 10 CFCARO CC[C@H]([NH2+]C[C@H](O)C(C)(C)C)c1ccccc1O ZINC000155809468 347988464 /nfs/dbraw/zinc/98/84/64/347988464.db2.gz AJPHWXIWMXEWSO-JSGCOSHPSA-N 1 0 251.370 2.840 50 10 CFCARO CC[C@@H]([NH2+][C@H](CO)c1ccco1)c1ccccc1O ZINC000156135996 347992956 /nfs/dbraw/zinc/99/29/56/347992956.db2.gz MAYSEHOUWFJMRY-CHWSQXEVSA-N 1 0 261.321 2.760 50 10 CFCARO C[N@H+]1Cc2sccc2[C@H](c2ccc(O)c(O)c2)C1 ZINC000025758418 283256615 /nfs/dbraw/zinc/25/66/15/283256615.db2.gz SYHALWYYSDMSLE-NSHDSACASA-N 1 0 261.346 2.737 50 10 CFCARO CCN(CC)c1ccc(C[NH2+]C[C@H]2CCCO2)cc1 ZINC000004535432 371862527 /nfs/dbraw/zinc/86/25/27/371862527.db2.gz NGJVPKOSAHIGHX-MRXNPFEDSA-N 1 0 262.397 2.801 50 10 CFCARO CCOC(=O)CC[NH2+]Cc1ccc(N(CC)CC)cc1 ZINC000019736879 372181786 /nfs/dbraw/zinc/18/17/86/372181786.db2.gz IZJCAHXKXUKDSG-UHFFFAOYSA-N 1 0 278.396 2.576 50 10 CFCARO CC[C@@H]1C[N@H+](Cc2c(O)ccc3ccncc32)CCO1 ZINC000027537821 372343886 /nfs/dbraw/zinc/34/38/86/372343886.db2.gz ITEKRGHJHCTCAE-CYBMUJFWSA-N 1 0 272.348 2.551 50 10 CFCARO COc1ccc(N2CC[N@H+](CCCSC)[C@@H](C)C2)cc1 ZINC000072168303 374234542 /nfs/dbraw/zinc/23/45/42/374234542.db2.gz FZHPKJRDDJMVEO-AWEZNQCLSA-N 1 0 294.464 2.959 50 10 CFCARO CCOc1ccc2[nH+]c3cc(N)ccc3c(N)c2c1 ZINC000018107429 393482793 /nfs/dbraw/zinc/48/27/93/393482793.db2.gz CIKWKGFPFXJVGW-UHFFFAOYSA-N 1 0 253.305 2.951 50 10 world CFCARO Oc1ccc(-c2ccccc2)cc1C[NH+]1CCOCC1 ZINC000019313380 372154558 /nfs/dbraw/zinc/15/45/58/372154558.db2.gz PHJXERQRCZRIMZ-UHFFFAOYSA-N 1 0 269.344 2.891 50 10 CFCARO Cc1cc(O)c(C[N@@H+](C)[C@H]2CCN(C)[C@H](C)C2)cc1C ZINC000093644182 375280561 /nfs/dbraw/zinc/28/05/61/375280561.db2.gz XLHUNOZTGQWCHW-ZBFHGGJFSA-N 1 0 276.424 2.924 50 10 CFCARO Cc1cc(O)c(C[NH+]2CCC([C@@H](C)O)CC2)cc1C ZINC000095400110 375431751 /nfs/dbraw/zinc/43/17/51/375431751.db2.gz CZGRBULMLIFGDF-CYBMUJFWSA-N 1 0 263.381 2.602 50 10 CFCARO CC[C@H]([NH2+][C@@H]1CCCC[C@H]1C(=O)NC)c1ccccc1O ZINC000252537737 383417798 /nfs/dbraw/zinc/41/77/98/383417798.db2.gz MEGVWQYWCCYYOG-QLFBSQMISA-N 1 0 290.407 2.738 50 10 CFCARO O=c1[nH][n+](-c2ccccc2Cl)cc2ccccc21 ZINC000019872619 285398476 /nfs/dbraw/zinc/39/84/76/285398476.db2.gz RTTNNVQLTZUBJR-UHFFFAOYSA-O 1 0 257.700 2.871 50 10 CFCARO COc1ccccc1C[NH2+]Cc1ccc2c(c1)CCO2 ZINC000037362423 260095177 /nfs/dbraw/zinc/09/51/77/260095177.db2.gz ITDOTNOHFYMZGJ-UHFFFAOYSA-N 1 0 269.344 2.920 50 10 CFCARO CC[C@H]([NH2+][C@H]1CCCC[C@@H]1C(=O)NC)c1ccccc1O ZINC000156817734 288087833 /nfs/dbraw/zinc/08/78/33/288087833.db2.gz MEGVWQYWCCYYOG-KKUMJFAQSA-N 1 0 290.407 2.738 50 10 CFCARO CN(C)c1ccc([C@@H](N)[C@H]([NH3+])c2ccc(N(C)C)cc2)cc1 ZINC000095532359 289411555 /nfs/dbraw/zinc/41/15/55/289411555.db2.gz XSUOYNMDPIEXBN-QZTJIDSGSA-N 1 0 298.434 2.518 50 10 CFCARO