smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC1=[N+](CC)CCn2c(C)ccc21 ZINC000000499183 346897051 /nfs/dbraw/zinc/89/70/51/346897051.db2.gz DKJNKHUVLAYULT-UHFFFAOYSA-N 1 0 205.325 2.432 50 10 BECARO CN(C)c1ccc([C@H](C[NH3+])N2CCCCC2)cc1 ZINC000032497022 343236204 /nfs/dbraw/zinc/23/62/04/343236204.db2.gz JRZFNDSCZVTJGQ-HNNXBMFYSA-N 1 0 247.386 2.238 50 10 BECARO CC1(C)COCC[N@@H+]1Cc1ccccc1O ZINC000095981485 371370356 /nfs/dbraw/zinc/37/03/56/371370356.db2.gz MKJYPNARTCHQSE-UHFFFAOYSA-N 1 0 221.300 2.003 50 10 BECARO Oc1ccc2ccccc2c1C[NH+]1CCOCC1 ZINC000019229538 183284883 /nfs/dbraw/zinc/28/48/83/183284883.db2.gz VNKDDFRRCCZWOU-UHFFFAOYSA-N 1 0 243.306 2.378 50 10 BECARO CC(=O)c1ccc[n+](C(=O)Cc2ccccc2)c1 ZINC000000386973 383861683 /nfs/dbraw/zinc/86/16/83/383861683.db2.gz QPVCBXIAZPENPC-UHFFFAOYSA-N 1 0 240.282 2.060 50 10 BECARO CCN(CC)c1ccc(C[NH2+]CCOC)cc1 ZINC000004676824 384074528 /nfs/dbraw/zinc/07/45/28/384074528.db2.gz DAURESXJEQKKQF-UHFFFAOYSA-N 1 0 236.359 2.269 50 10 BECARO Nc1ccc(N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000008030943 132318564 /nfs/dbraw/zinc/31/85/64/132318564.db2.gz YMVUWEKIXPWCKX-UHFFFAOYSA-N 1 0 245.370 2.333 50 10 BECARO C[C@@H]1C[N@@H+](Cc2ccc(N(C)C)cc2)C[C@H](C)O1 ZINC000023115176 177263231 /nfs/dbraw/zinc/26/32/31/177263231.db2.gz LNBIUOJXVXIDOK-BETUJISGSA-N 1 0 248.370 2.362 50 10 BECARO Oc1ccc(Cl)cc1C[N@H+]1CCC[C@H](O)C1 ZINC000023281509 343777307 /nfs/dbraw/zinc/77/73/07/343777307.db2.gz GRWOVTMLVYKQCY-NSHDSACASA-N 1 0 241.718 2.002 50 10 BECARO CN(C)c1ccc(C[NH+]2CCCC2)cc1 ZINC000004981144 346608784 /nfs/dbraw/zinc/60/87/84/346608784.db2.gz VUEBZBJBEKJKAX-UHFFFAOYSA-N 1 0 204.317 2.348 50 10 BECARO C[C@@H]([NH2+]C1CCC(O)CC1)c1ccccc1O ZINC000019918660 384559782 /nfs/dbraw/zinc/55/97/82/384559782.db2.gz IBENYMQKHMECRB-VOMCLLRMSA-N 1 0 235.327 2.346 50 10 BECARO C[C@@H]1CCCN(c2ccc(C[NH3+])cc2)C1 ZINC000011757269 132320436 /nfs/dbraw/zinc/32/04/36/132320436.db2.gz LEWCLURGXMYKCP-LLVKDONJSA-N 1 0 204.317 2.382 50 10 BECARO CCCN1CCCc2cc(C[NH3+])ccc21 ZINC000000846374 534915466 /nfs/dbraw/zinc/91/54/66/534915466.db2.gz HMHYSHNUJGNYIX-UHFFFAOYSA-N 1 0 204.317 2.308 50 10 BECARO CN(C)c1ccc([C@H]2[NH2+]CCS2)cc1 ZINC000000245513 342681186 /nfs/dbraw/zinc/68/11/86/342681186.db2.gz ISSWNDGJXPGDPC-NSHDSACASA-N 1 0 208.330 2.088 50 10 BECARO Nc1ccc(NC(=O)C[NH+]2CCCCCC2)cc1 ZINC000022152489 343042480 /nfs/dbraw/zinc/04/24/80/343042480.db2.gz XRTWYRGWBPNOAM-UHFFFAOYSA-N 1 0 247.342 2.083 50 10 BECARO Oc1ccc(Cl)cc1C[NH2+]C[C@@H]1CCCO1 ZINC000000819562 183273120 /nfs/dbraw/zinc/27/31/20/183273120.db2.gz NQTHKICQVNXBEE-NSHDSACASA-N 1 0 241.718 2.314 50 10 BECARO Oc1ccccc1C[NH2+]Cc1ccccn1 ZINC000004677193 183303170 /nfs/dbraw/zinc/30/31/70/183303170.db2.gz QKSKEROUBXANPB-UHFFFAOYSA-N 1 0 214.268 2.077 50 10 BECARO O=c1[nH][n+](-c2ccccc2)cc2ccccc21 ZINC000015768177 183304967 /nfs/dbraw/zinc/30/49/67/183304967.db2.gz QLSKIUACEWMRCT-UHFFFAOYSA-O 1 0 223.255 2.217 50 10 BECARO N#[N+]C1=C2C=CCC=C2C(=O)c2ccccc21 ZINC000004531955 183317141 /nfs/dbraw/zinc/31/71/41/183317141.db2.gz ZAMUDYFFFFHBNY-UHFFFAOYSA-N 1 0 220.231 2.298 50 10 BECARO Cc1ccc(O)c(C[NH2+][C@@H](C)[C@@H]2CCCO2)c1 ZINC000071406860 388443152 /nfs/dbraw/zinc/44/31/52/388443152.db2.gz SYYXXXJUCWVIEI-FZMZJTMJSA-N 1 0 235.327 2.358 50 10 BECARO CCC[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000069323062 132390076 /nfs/dbraw/zinc/39/00/76/132390076.db2.gz JKUHTHXPMNJJGR-UHFFFAOYSA-N 1 0 248.370 2.365 50 10 BECARO C[N@@H+]1CCCC[C@H]1COc1ccc(N)cc1 ZINC000002538742 173009179 /nfs/dbraw/zinc/00/91/79/173009179.db2.gz WCUBDONLPUMSJK-LBPRGKRZSA-N 1 0 220.316 2.132 50 10 BECARO Cc1cc(O)c(C[N@@H+]2CCO[C@H](C)C2)cc1C ZINC000012942860 178196296 /nfs/dbraw/zinc/19/62/96/178196296.db2.gz NJHVIQLZAFFDQZ-GFCCVEGCSA-N 1 0 235.327 2.230 50 10 BECARO C[C@@H]1C[C@@H]1[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000052272510 350977336 /nfs/dbraw/zinc/97/73/36/350977336.db2.gz BNLDBZOMLUERKT-DOMZBBRYSA-N 1 0 246.354 2.021 50 10 BECARO C[C@@H]1C[C@H]1[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000052272515 350977350 /nfs/dbraw/zinc/97/73/50/350977350.db2.gz BNLDBZOMLUERKT-IUODEOHRSA-N 1 0 246.354 2.021 50 10 BECARO Oc1ccc(Cl)cc1C[N@H+]1CCC[C@@H](O)C1 ZINC000023281507 356640364 /nfs/dbraw/zinc/64/03/64/356640364.db2.gz GRWOVTMLVYKQCY-LLVKDONJSA-N 1 0 241.718 2.002 50 10 BECARO Oc1ccccc1C[NH2+]Cc1ccccc1O ZINC000001628259 183303154 /nfs/dbraw/zinc/30/31/54/183303154.db2.gz ARMZYJYJGIRLRX-UHFFFAOYSA-N 1 0 229.279 2.388 50 10 in-vitro BECARO Oc1ccccc1C[NH2+]Cc1ccco1 ZINC000003277975 183304109 /nfs/dbraw/zinc/30/41/09/183304109.db2.gz SAVJAEPQZMRVHE-UHFFFAOYSA-N 1 0 203.241 2.275 50 10 BECARO C[NH+](C)Cc1c(O)ccc2c1CCCC2 ZINC000071790870 384180304 /nfs/dbraw/zinc/18/03/04/384180304.db2.gz AOAZGRJQCNGUBY-UHFFFAOYSA-N 1 0 205.301 2.333 50 10 BECARO CC1CCN(c2ccc(C[NH3+])cc2)CC1 ZINC000002538800 132315126 /nfs/dbraw/zinc/31/51/26/132315126.db2.gz PTNLGUVQBDMODF-UHFFFAOYSA-N 1 0 204.317 2.382 50 10 BECARO CC[NH2+]Cc1cc(Br)ccc1O ZINC000032024673 170124207 /nfs/dbraw/zinc/12/42/07/170124207.db2.gz IHDCKEKALDGXGZ-UHFFFAOYSA-N 1 0 230.105 2.264 50 10 BECARO CC(C)N1CCCc2cc(C[NH3+])ccc21 ZINC000000807970 535179264 /nfs/dbraw/zinc/17/92/64/535179264.db2.gz CDFBEIUSTOPZHQ-UHFFFAOYSA-N 1 0 204.317 2.306 50 10 BECARO Nc1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000004938418 342754723 /nfs/dbraw/zinc/75/47/23/342754723.db2.gz VTBHKDHFDNLZNG-UHFFFAOYSA-N 1 0 220.316 2.134 50 10 BECARO C[C@H]([NH2+][C@@H]1CCC[C@H]1O)c1cc(F)ccc1O ZINC000248533103 355488943 /nfs/dbraw/zinc/48/89/43/355488943.db2.gz YZRSGAZIRQRZRX-RLCGTCKNSA-N 1 0 239.290 2.095 50 10 BECARO Oc1ccc(F)cc1C[NH2+]Cc1ccccn1 ZINC000083358639 183275139 /nfs/dbraw/zinc/27/51/39/183275139.db2.gz WWZFWMFSYOLNBI-UHFFFAOYSA-N 1 0 232.258 2.216 50 10 BECARO Cc1ccc(O)c(C[NH2+][C@H](C)[C@H]2CCCO2)c1 ZINC000071406863 388443056 /nfs/dbraw/zinc/44/30/56/388443056.db2.gz SYYXXXJUCWVIEI-BXUZGUMPSA-N 1 0 235.327 2.358 50 10 BECARO CC[NH+](CC)Cc1cc(NC(C)=O)ccc1O ZINC000000041095 342670958 /nfs/dbraw/zinc/67/09/58/342670958.db2.gz BOUCRWJEKAGKKG-UHFFFAOYSA-N 1 0 236.315 2.192 50 10 in-vitro BECARO CCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000039317689 534931022 /nfs/dbraw/zinc/93/10/22/534931022.db2.gz BXDRXWBCUJCURL-UHFFFAOYSA-N 1 0 234.343 2.227 50 10 BECARO C[C@H]1C[C@@H]1[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000052272512 350977108 /nfs/dbraw/zinc/97/71/08/350977108.db2.gz BNLDBZOMLUERKT-WFASDCNBSA-N 1 0 246.354 2.021 50 10 BECARO CN(C)c1ccc(/C=C/c2cc[n+](C)n2C)cc1 ZINC000004014793 188276063 /nfs/dbraw/zinc/27/60/63/188276063.db2.gz VJSJGFNJNLGVCP-UHFFFAOYSA-N 1 0 242.346 2.086 50 10 BECARO Oc1ccc(O)c(C[NH+]2CCCCCC2)c1 ZINC000000127433 183276399 /nfs/dbraw/zinc/27/63/99/183276399.db2.gz SZTCEKGTPSYSNP-UHFFFAOYSA-N 1 0 221.300 2.474 50 10 BECARO CCN(CC)c1ccc([C@@H]2[NH2+]CCO2)cc1 ZINC000004794207 383976269 /nfs/dbraw/zinc/97/62/69/383976269.db2.gz XPGULLTZJPRARC-CYBMUJFWSA-N 1 0 220.316 2.151 50 10 BECARO C[C@@H]([NH3+])c1ccc(N2CCCC2)c(F)c1 ZINC000019871949 384543915 /nfs/dbraw/zinc/54/39/15/384543915.db2.gz DOCVWDPHZQAAFV-SECBINFHSA-N 1 0 208.280 2.446 50 10 BECARO O=C(C[NH2+]C1CCCCC1)c1ccc(O)c(O)c1 ZINC000053175092 384770701 /nfs/dbraw/zinc/77/07/01/384770701.db2.gz ITQFZQPBSLIEMU-UHFFFAOYSA-N 1 0 249.310 2.203 50 10 BECARO COc1ccc(C[NH2+]CCN(C)C2CC2)cc1C ZINC000061994521 175106731 /nfs/dbraw/zinc/10/67/31/175106731.db2.gz FBKUXKCNQKOUJH-UHFFFAOYSA-N 1 0 248.370 2.187 50 10 BECARO Nc1ccc(NC(=O)CC[NH+]2CCCCC2)cc1 ZINC000022167080 343042670 /nfs/dbraw/zinc/04/26/70/343042670.db2.gz KZXUNCAOQFLCBW-UHFFFAOYSA-N 1 0 247.342 2.083 50 10 BECARO Oc1ccc(F)cc1C[NH2+]Cc1cccnc1 ZINC000083358635 183274726 /nfs/dbraw/zinc/27/47/26/183274726.db2.gz WFGOYXURXFUREH-UHFFFAOYSA-N 1 0 232.258 2.216 50 10 BECARO Cc1ccc(O)c(C[NH2+][C@H](C)[C@@H]2CCCO2)c1 ZINC000071406861 388442921 /nfs/dbraw/zinc/44/29/21/388442921.db2.gz SYYXXXJUCWVIEI-RISCZKNCSA-N 1 0 235.327 2.358 50 10 BECARO [NH3+][C@H]1CCCN(c2ccc(OC(F)F)cc2)C1 ZINC000043471030 132353434 /nfs/dbraw/zinc/35/34/34/132353434.db2.gz XVEVMUDJQHFOGF-VIFPVBQESA-N 1 0 242.269 2.216 50 10 BECARO CC(C)C[NH2+]Cc1ccc(N(C)C)cc1 ZINC000005817290 167007712 /nfs/dbraw/zinc/00/77/12/167007712.db2.gz BPMQYKSUQGMISR-UHFFFAOYSA-N 1 0 206.333 2.498 50 10 BECARO COc1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000004986434 175158200 /nfs/dbraw/zinc/15/82/00/175158200.db2.gz IOGLVKPXYMONBP-UHFFFAOYSA-N 1 0 221.300 2.387 50 10 BECARO COc1ccc(C[NH2+]C2CCN(C)CC2)cc1C ZINC000035052743 490317499 /nfs/dbraw/zinc/31/74/99/490317499.db2.gz NNMNRVLCPLEQBY-UHFFFAOYSA-N 1 0 248.370 2.187 50 10 BECARO O[C@@H]1CCCC[C@H]1[NH2+]Cc1ccc2c(c1)CCO2 ZINC000052001209 183191039 /nfs/dbraw/zinc/19/10/39/183191039.db2.gz FBZILXMMRMXCFY-ZIAGYGMSSA-N 1 0 247.338 2.015 50 10 BECARO Oc1cccc(Cl)c1C[NH2+]C[C@@H]1CCCO1 ZINC000083551322 183292658 /nfs/dbraw/zinc/29/26/58/183292658.db2.gz MTVBRBGUYQXSTH-VIFPVBQESA-N 1 0 241.718 2.314 50 10 BECARO Nc1ccc(N2CC[NH+](CC3CCC3)CC2)cc1 ZINC000088133466 383881913 /nfs/dbraw/zinc/88/19/13/383881913.db2.gz KXNIBLBYCUGKLH-UHFFFAOYSA-N 1 0 245.370 2.191 50 10 BECARO C[C@H]([NH2+]C1CCC(O)CC1)c1ccccc1O ZINC000019918662 384559567 /nfs/dbraw/zinc/55/95/67/384559567.db2.gz IBENYMQKHMECRB-UNXYVOJBSA-N 1 0 235.327 2.346 50 10 BECARO COC[C@@H](C)[NH2+]Cc1ccc(OC)c(C)c1 ZINC000000275581 384991244 /nfs/dbraw/zinc/99/12/44/384991244.db2.gz YTDQYAFWVQNSKP-LLVKDONJSA-N 1 0 223.316 2.128 50 10 BECARO [NH3+][C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1 ZINC000043471032 132353390 /nfs/dbraw/zinc/35/33/90/132353390.db2.gz XVEVMUDJQHFOGF-SECBINFHSA-N 1 0 242.269 2.216 50 10 BECARO C[N@@H+]1CCCC[C@@H]1COc1ccc(N)cc1 ZINC000012351317 173004999 /nfs/dbraw/zinc/00/49/99/173004999.db2.gz WCUBDONLPUMSJK-GFCCVEGCSA-N 1 0 220.316 2.132 50 10 BECARO C[C@H]([NH3+])c1ccc(N2CCCC2)c(F)c1 ZINC000019871951 176776551 /nfs/dbraw/zinc/77/65/51/176776551.db2.gz DOCVWDPHZQAAFV-VIFPVBQESA-N 1 0 208.280 2.446 50 10 BECARO CN(C)c1ccc(C[NH2+]C[C@@H]2CCCO2)cc1 ZINC000000360148 342684989 /nfs/dbraw/zinc/68/49/89/342684989.db2.gz SEMLVZRNPBKHTM-AWEZNQCLSA-N 1 0 234.343 2.021 50 10 BECARO O[C@H]1CCCC[C@@H]1[NH2+]Cc1ccc2c(c1)CCO2 ZINC000052001207 183231850 /nfs/dbraw/zinc/23/18/50/183231850.db2.gz FBZILXMMRMXCFY-KBPBESRZSA-N 1 0 247.338 2.015 50 10 BECARO O[C@H]1CCCC[C@H]1[NH2+]Cc1ccc2c(c1)CCO2 ZINC000052001205 183233692 /nfs/dbraw/zinc/23/36/92/183233692.db2.gz FBZILXMMRMXCFY-KGLIPLIRSA-N 1 0 247.338 2.015 50 10 BECARO Oc1ccc(F)cc1C[NH2+]Cc1ccncc1 ZINC000083358643 183274419 /nfs/dbraw/zinc/27/44/19/183274419.db2.gz GVRMUXVTMXOBAY-UHFFFAOYSA-N 1 0 232.258 2.216 50 10 BECARO C[NH2+]Cc1ccc(N2CCCCC2)cc1 ZINC000003880952 132315798 /nfs/dbraw/zinc/31/57/98/132315798.db2.gz ABHBNGLDUNAXSR-UHFFFAOYSA-N 1 0 204.317 2.396 50 10 in-vitro BECARO COc1cccc(C[NH2+]Cc2cccnc2)c1O ZINC000004677199 175265921 /nfs/dbraw/zinc/26/59/21/175265921.db2.gz IAXVZYQZYZFOEI-UHFFFAOYSA-N 1 0 244.294 2.086 50 10 BECARO C[NH+](C)Cc1ccc(C(F)(F)F)cc1O ZINC000002540354 342723498 /nfs/dbraw/zinc/72/34/98/342723498.db2.gz ACGHPOOIDADYOS-UHFFFAOYSA-N 1 0 219.206 2.473 50 10 BECARO CN(C)c1ccc(C[NH2+]CC2CC2)cc1 ZINC000019884598 342961302 /nfs/dbraw/zinc/96/13/02/342961302.db2.gz HZQQWPSUZAMEES-UHFFFAOYSA-N 1 0 204.317 2.252 50 10 BECARO CN(C)c1ccc([C@@H](C[NH3+])N2CCCCC2)cc1 ZINC000032497021 343236000 /nfs/dbraw/zinc/23/60/00/343236000.db2.gz JRZFNDSCZVTJGQ-OAHLLOKOSA-N 1 0 247.386 2.238 50 10 BECARO Oc1ccccc1C[NH2+]Cc1ccncc1 ZINC000020139788 183303501 /nfs/dbraw/zinc/30/35/01/183303501.db2.gz FYWOWHQABIJWDI-UHFFFAOYSA-N 1 0 214.268 2.077 50 10 BECARO Oc1ccccc1C[NH2+]Cc1cccnc1 ZINC000020140708 183304125 /nfs/dbraw/zinc/30/41/25/183304125.db2.gz ZRTDIWGXVLIKSR-UHFFFAOYSA-N 1 0 214.268 2.077 50 10 BECARO CN(CC[NH+](C)C)Cc1cc(Cl)ccc1O ZINC000019632630 384993241 /nfs/dbraw/zinc/99/32/41/384993241.db2.gz YRZZDSDKMZJWIU-UHFFFAOYSA-N 1 0 242.750 2.039 50 10 BECARO Cc1nc(N(C)C)cc(Nc2ccc(N)cc2)[nH+]1 ZINC000206579610 384994917 /nfs/dbraw/zinc/99/49/17/384994917.db2.gz PUGSPBNIJIPSDU-UHFFFAOYSA-N 1 0 243.314 2.177 50 10 BECARO C[NH+](C)CC1CCN(c2ccc(N)cc2)CC1 ZINC000058945855 132368563 /nfs/dbraw/zinc/36/85/63/132368563.db2.gz RQZFRKKVDQQMAD-UHFFFAOYSA-N 1 0 233.359 2.047 50 10 BECARO CN(C)c1ccc(C[NH2+]CCCCCO)cc1 ZINC000013718344 342870925 /nfs/dbraw/zinc/87/09/25/342870925.db2.gz FFSXPAGDUBNZTH-UHFFFAOYSA-N 1 0 236.359 2.005 50 10 BECARO C[n+]1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1 ZINC000030677691 343193335 /nfs/dbraw/zinc/19/33/35/343193335.db2.gz GOIDWENYDLOTSK-UHFFFAOYSA-N 1 0 238.314 2.348 50 10 BECARO Nc1cccc2c1C(=[NH2+])c1ccccc1C2=O ZINC000005342206 181208174 /nfs/dbraw/zinc/20/81/74/181208174.db2.gz QRKOHQULMICIPX-UHFFFAOYSA-N 1 0 222.247 2.229 50 10 BECARO O=c1[nH][n+](-c2ccc(F)cc2)cc2ccccc21 ZINC000008762868 183304684 /nfs/dbraw/zinc/30/46/84/183304684.db2.gz SYZGUNBSDWAMQC-UHFFFAOYSA-O 1 0 241.245 2.356 50 10 BECARO CC[C@@H](C)Oc1ccc(N2CC[NH2+]CC2)cc1 ZINC000019688464 386466357 /nfs/dbraw/zinc/46/63/57/386466357.db2.gz GBVPLZZDVNEWBZ-GFCCVEGCSA-N 1 0 234.343 2.274 50 10 BECARO COc1cccc(C[NH+]2CCCCC2)c1O ZINC000004987546 175256750 /nfs/dbraw/zinc/25/67/50/175256750.db2.gz OAUFAYLSMALGMM-UHFFFAOYSA-N 1 0 221.300 2.387 50 10 BECARO Cc1cc2oc(=O)cc(C)c2c([O-])c1C[NH+](C)C ZINC000094993478 178306972 /nfs/dbraw/zinc/30/69/72/178306972.db2.gz MGZLHHLLODBZHB-UHFFFAOYSA-N 1 0 247.294 2.177 50 10 BECARO CC[NH+](CC)Cc1cc(OC)ccc1O ZINC000001768406 342712517 /nfs/dbraw/zinc/71/25/17/342712517.db2.gz LHWYIGTXOZCFPM-UHFFFAOYSA-N 1 0 209.289 2.243 50 10 BECARO CN(C)c1ccc(N=[N+]=c2n(C)ccn2C)cc1 ZINC000005161587 342759064 /nfs/dbraw/zinc/75/90/64/342759064.db2.gz YLNDNABNWASMFD-UHFFFAOYSA-N 1 0 244.322 2.331 50 10 BECARO CN(C)c1ccc2c(c1)C[N@@H+](CC1CC1)CCO2 ZINC000409420226 344963711 /nfs/dbraw/zinc/96/37/11/344963711.db2.gz XYANAKDUDZWHND-UHFFFAOYSA-N 1 0 246.354 2.357 50 10 BECARO C[C@H]1C[C@H]1[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000052272517 350977154 /nfs/dbraw/zinc/97/71/54/350977154.db2.gz BNLDBZOMLUERKT-SWLSCSKDSA-N 1 0 246.354 2.021 50 10 BECARO Oc1ccc(Cl)cc1C[NH2+]C[C@H]1CCCO1 ZINC000000819561 183272969 /nfs/dbraw/zinc/27/29/69/183272969.db2.gz NQTHKICQVNXBEE-LLVKDONJSA-N 1 0 241.718 2.314 50 10 BECARO Oc1cccc(Cl)c1C[NH2+]C[C@H]1CCCO1 ZINC000083551324 183293165 /nfs/dbraw/zinc/29/31/65/183293165.db2.gz MTVBRBGUYQXSTH-SECBINFHSA-N 1 0 241.718 2.314 50 10 BECARO Cc1ccc(O)c(C[NH2+][C@@H](C)[C@H]2CCCO2)c1 ZINC000071406862 383858033 /nfs/dbraw/zinc/85/80/33/383858033.db2.gz SYYXXXJUCWVIEI-SMDDNHRTSA-N 1 0 235.327 2.358 50 10 BECARO COC[C@H](C)[NH2+]Cc1ccc(OC)c(C)c1 ZINC000000275578 174549873 /nfs/dbraw/zinc/54/98/73/174549873.db2.gz YTDQYAFWVQNSKP-NSHDSACASA-N 1 0 223.316 2.128 50 10 BECARO C[C@H]1C[NH+](Cc2ccc(N(C)C)cc2)C[C@H](C)O1 ZINC000023115177 632040437 /nfs/dbraw/zinc/04/04/37/632040437.db2.gz LNBIUOJXVXIDOK-STQMWFEESA-N 1 0 248.370 2.362 50 10 BECARO C[C@@H]1C[NH+](Cc2ccc(N(C)C)cc2)C[C@@H](C)O1 ZINC000023115174 632040950 /nfs/dbraw/zinc/04/09/50/632040950.db2.gz LNBIUOJXVXIDOK-CHWSQXEVSA-N 1 0 248.370 2.362 50 10 BECARO Cc1cc(O)c(C[N@@H+]2CCO[C@@H](C)C2)cc1C ZINC000012942866 178194604 /nfs/dbraw/zinc/19/46/04/178194604.db2.gz NJHVIQLZAFFDQZ-LBPRGKRZSA-N 1 0 235.327 2.230 50 10 BECARO CN(C)c1ccc([C@@H]2[NH2+]CCS2)cc1 ZINC000000245516 342681129 /nfs/dbraw/zinc/68/11/29/342681129.db2.gz ISSWNDGJXPGDPC-LLVKDONJSA-N 1 0 208.330 2.088 50 10 BECARO CC(C)(C)c1ccc(C(=O)C[N+]#N)cc1 ZINC000004752060 191120371 /nfs/dbraw/zinc/12/03/71/191120371.db2.gz NQQOGUWJUGFNRF-UHFFFAOYSA-N 1 0 202.257 2.467 50 10 BECARO CC(C)[NH2+]C(C)(C)C(=O)c1ccc(O)c(O)c1 ZINC000096027095 371381029 /nfs/dbraw/zinc/38/10/29/371381029.db2.gz KBIXQOLKSLZYTN-UHFFFAOYSA-N 1 0 237.299 2.057 50 10 BECARO Nc1ccc(NN=C2C=CC(=O)C=C2)c(N)[nH+]1 ZINC000100366617 384637798 /nfs/dbraw/zinc/63/77/98/384637798.db2.gz WVPIAVNLNVZYDZ-FOCLMDBBSA-N 1 0 229.243 2.367 50 10 BECARO Oc1c(C[NH+]2CCOCC2)ccc2ccccc21 ZINC000019229540 386985083 /nfs/dbraw/zinc/98/50/83/386985083.db2.gz XJKMEOFFCYJCGT-UHFFFAOYSA-N 1 0 243.306 2.378 50 10 BECARO C/C=C\C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000096927290 388828312 /nfs/dbraw/zinc/82/83/12/388828312.db2.gz QGCHIDVJVXOYBD-ARJAWSKDSA-N 1 0 246.354 2.393 50 10 BECARO Nc1ccc(N2CCC([NH+]3CCCC3)CC2)cc1 ZINC000086003122 132426432 /nfs/dbraw/zinc/42/64/32/132426432.db2.gz PDXQNOUULCGZJM-UHFFFAOYSA-N 1 0 245.370 2.333 50 10 BECARO CC1CC[NH+](CCOc2ccc(N)cc2)CC1 ZINC000004938420 168180344 /nfs/dbraw/zinc/18/03/44/168180344.db2.gz COHIJNCVLZYTDS-UHFFFAOYSA-N 1 0 234.343 2.380 50 10 BECARO CCOCCC[NH2+]Cc1ccc(N(C)C)cc1 ZINC000002178108 170381123 /nfs/dbraw/zinc/38/11/23/170381123.db2.gz NWALHKHBLFLIIF-UHFFFAOYSA-N 1 0 236.359 2.269 50 10 BECARO CCn1c(C)nc2c1ccc(O)c2C[NH+](C)C ZINC000000229605 642762615 /nfs/dbraw/zinc/76/26/15/642762615.db2.gz UFLCETROQCQXQD-UHFFFAOYSA-N 1 0 233.315 2.132 50 10 BECARO CC[N@@H+]1CCC[C@H](Oc2ccc(N)cc2)C1 ZINC000020351857 342982782 /nfs/dbraw/zinc/98/27/82/342982782.db2.gz PVYJMDBNFADGHY-ZDUSSCGKSA-N 1 0 220.316 2.132 50 10 BECARO CN(C)c1ccc(C[NH+]2CCSCC2)cc1 ZINC000000201550 345537493 /nfs/dbraw/zinc/53/74/93/345537493.db2.gz IGMFFSNCBGYUGY-UHFFFAOYSA-N 1 0 236.384 2.301 50 10 BECARO Nc1ccc(CCC[NH+]2CCCC2)cc1 ZINC000020192322 181705145 /nfs/dbraw/zinc/70/51/45/181705145.db2.gz AQBMSMUTFHUYKC-UHFFFAOYSA-N 1 0 204.317 2.297 50 10 BECARO CCN(CC)c1ccc([C@H]2[NH2+]CCO2)cc1 ZINC000004794210 383976310 /nfs/dbraw/zinc/97/63/10/383976310.db2.gz XPGULLTZJPRARC-ZDUSSCGKSA-N 1 0 220.316 2.151 50 10 BECARO COc1ccc(C[NH+]2CCCCC2)c(O)c1 ZINC000023281640 384994553 /nfs/dbraw/zinc/99/45/53/384994553.db2.gz XEGSSXDPIOGZPU-UHFFFAOYSA-N 1 0 221.300 2.387 50 10 BECARO CC1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000005067226 168183981 /nfs/dbraw/zinc/18/39/81/168183981.db2.gz GEGGKELFUVXYBL-UHFFFAOYSA-N 1 0 249.310 2.353 50 10 BECARO COCCC[NH2+]Cc1ccc(N2CCCC2)cc1 ZINC000008733400 174248517 /nfs/dbraw/zinc/24/85/17/174248517.db2.gz CZMSQXADAFPXAD-UHFFFAOYSA-N 1 0 248.370 2.413 50 10 BECARO COc1cccc(C[NH2+]C2CCCC2)c1O ZINC000019883457 175262904 /nfs/dbraw/zinc/26/29/04/175262904.db2.gz UXZVPHLFAODMJP-UHFFFAOYSA-N 1 0 221.300 2.433 50 10 BECARO CC[N@@H+]1CCC[C@@H](Oc2ccc(N)cc2)C1 ZINC000020351856 342982712 /nfs/dbraw/zinc/98/27/12/342982712.db2.gz PVYJMDBNFADGHY-CYBMUJFWSA-N 1 0 220.316 2.132 50 10 BECARO COc1ccc(C[NH2+]C2CCOCC2)cc1C ZINC000037269649 188506292 /nfs/dbraw/zinc/50/62/92/188506292.db2.gz NDFLWBXAZGYDPM-UHFFFAOYSA-N 1 0 235.327 2.272 50 10 BECARO Oc1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000004742964 183276102 /nfs/dbraw/zinc/27/61/02/183276102.db2.gz XYMFUHXHJAHYEE-UHFFFAOYSA-N 1 0 207.273 2.084 50 10 BECARO C[N@H+](Cc1cc2c(cc1O)OCO2)C1CCCC1 ZINC000024044987 384810097 /nfs/dbraw/zinc/81/00/97/384810097.db2.gz DHOOMPBAHIAQNU-UHFFFAOYSA-N 1 0 249.310 2.495 50 10 BECARO CC[C@H](C)Oc1ccc(N2CC[NH2+]CC2)cc1 ZINC000019688466 386468606 /nfs/dbraw/zinc/46/86/06/386468606.db2.gz GBVPLZZDVNEWBZ-LBPRGKRZSA-N 1 0 234.343 2.274 50 10 BECARO C[C@H]1CCCN(c2ccc(C[NH3+])cc2)C1 ZINC000002538833 132315262 /nfs/dbraw/zinc/31/52/62/132315262.db2.gz LEWCLURGXMYKCP-NSHDSACASA-N 1 0 204.317 2.382 50 10 BECARO CN(C)c1ccc(C[NH2+]Cc2cccnc2)cc1 ZINC000000333238 342683678 /nfs/dbraw/zinc/68/36/78/342683678.db2.gz AGRJBHAHZGEPCV-UHFFFAOYSA-N 1 0 241.338 2.437 50 10 BECARO Nc1ccc(CC[NH+]2CCCCC2)cc1 ZINC000002599299 342726088 /nfs/dbraw/zinc/72/60/88/342726088.db2.gz BUEFNCLNVXCFFS-UHFFFAOYSA-N 1 0 204.317 2.297 50 10 BECARO C[N+]1=C(Cc2ccccc2)c2cccn2CC1 ZINC000002810102 342727192 /nfs/dbraw/zinc/72/71/92/342727192.db2.gz RYKSICJUGPBTFO-UHFFFAOYSA-N 1 0 225.315 2.176 50 10 BECARO O[C@@H]1CCCC[C@@H]1[NH2+]Cc1ccc2c(c1)CCO2 ZINC000052001212 183189086 /nfs/dbraw/zinc/18/90/86/183189086.db2.gz FBZILXMMRMXCFY-UONOGXRCSA-N 1 0 247.338 2.015 50 10 BECARO OCC[NH2+]Cc1cccc(-c2ccccc2)c1O ZINC000001706336 383925957 /nfs/dbraw/zinc/92/59/57/383925957.db2.gz YMNDAJYTDSUEQG-UHFFFAOYSA-N 1 0 243.306 2.141 50 10 BECARO [NH3+]C1CCN(c2ccc(OC(F)F)cc2)CC1 ZINC000036905641 132343084 /nfs/dbraw/zinc/34/30/84/132343084.db2.gz WDOFOKCKINDSCH-UHFFFAOYSA-N 1 0 242.269 2.216 50 10 BECARO CN(C)c1ccc(C[NH2+]C[C@H]2CCCO2)cc1 ZINC000000360146 172552475 /nfs/dbraw/zinc/55/24/75/172552475.db2.gz SEMLVZRNPBKHTM-CQSZACIVSA-N 1 0 234.343 2.021 50 10 BECARO CC[NH2+]Cc1ccc(N2CCC(OC)CC2)cc1 ZINC000037266676 535478088 /nfs/dbraw/zinc/47/80/88/535478088.db2.gz ATAZLXMCUDNBRS-UHFFFAOYSA-N 1 0 248.370 2.411 50 10 BECARO