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](C)Nc1ccc(N[C@@H](C)CC)cc1 ZINC000000057576 188272292 /nfs/dbraw/zinc/27/22/92/188272292.db2.gz FSWDLYNGJBGFJH-RYUDHWBXSA-N 1 0 220.360 4.107 50 0 BIAARO c1ccc(NC2=[NH+]c3ccccc3CCC2)cc1 ZINC000000196632 383841005 /nfs/dbraw/zinc/84/10/05/383841005.db2.gz LMKYXBWUCQEVEF-UHFFFAOYSA-N 1 0 236.318 4.165 50 0 BIAARO C[C@H]([NH2+]Cc1ccc(Cl)cc1)c1ccccc1 ZINC000000251195 383847884 /nfs/dbraw/zinc/84/78/84/383847884.db2.gz OQLCAYPQNQXBKW-LBPRGKRZSA-N 1 0 245.753 4.191 50 0 BIAARO C[C@@H]([NH2+]Cc1ccc(Cl)cc1)c1ccccc1 ZINC000000251200 383847446 /nfs/dbraw/zinc/84/74/46/383847446.db2.gz OQLCAYPQNQXBKW-GFCCVEGCSA-N 1 0 245.753 4.191 50 0 BIAARO Clc1ccc(C[NH+]2CCCCCCC2)cc1 ZINC000000293747 342682313 /nfs/dbraw/zinc/68/23/13/342682313.db2.gz JLBYTIIALXZRKA-UHFFFAOYSA-N 1 0 237.774 4.106 50 0 BIAARO CN(c1ccc(N(C)C(C)(C)C)cc1)C(C)(C)C ZINC000000345936 342684385 /nfs/dbraw/zinc/68/43/85/342684385.db2.gz JIYMTJFAHSJKJZ-UHFFFAOYSA-N 1 0 248.414 4.156 50 0 BIAARO C[C@H]([NH2+]Cc1ccccc1Cl)c1ccccc1 ZINC000000357586 383858055 /nfs/dbraw/zinc/85/80/55/383858055.db2.gz LOSJSCRCNLVTTA-LBPRGKRZSA-N 1 0 245.753 4.191 50 0 BIAARO C[C@@H]([NH2+]Cc1ccccc1Cl)c1ccccc1 ZINC000000357587 342684671 /nfs/dbraw/zinc/68/46/71/342684671.db2.gz LOSJSCRCNLVTTA-GFCCVEGCSA-N 1 0 245.753 4.191 50 0 BIAARO CC[NH+](CC)P(OC(C)(C)C)OC(C)(C)C ZINC000000388502 342685882 /nfs/dbraw/zinc/68/58/82/342685882.db2.gz KUKSUQKELVOKBH-UHFFFAOYSA-N 1 0 249.335 4.185 50 0 in-vitro BIAARO c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1 ZINC000000968311 183389626 /nfs/dbraw/zinc/38/96/26/183389626.db2.gz JTJMJGYZQZDUJJ-UHFFFAOYSA-N 1 0 243.394 4.332 50 0 in-man BIAARO CC1=[NH+]C2(Cc3ccccc31)CCCCCC2 ZINC000001024352 168132694 /nfs/dbraw/zinc/13/26/94/168132694.db2.gz SCPQSEUKSNMINR-UHFFFAOYSA-N 1 0 227.351 4.145 50 0 BIAARO CC1=[N+](c2ccccc2)c2ccccc2C1(C)C ZINC000001234782 168138978 /nfs/dbraw/zinc/13/89/78/168138978.db2.gz HZTKETUQPFIBLB-UHFFFAOYSA-N 1 0 236.338 4.273 50 0 BIAARO c1ccc2c(c1)ccc1c2CC2(CCCC2)[NH+]=C1 ZINC000001249303 386084100 /nfs/dbraw/zinc/08/41/00/386084100.db2.gz OBCPXMJVXDYXOY-UHFFFAOYSA-N 1 0 235.330 4.128 50 0 BIAARO C[C@H]([NH2+][C@@H](C)c1ccccc1)c1ccccc1 ZINC000001729680 383930776 /nfs/dbraw/zinc/93/07/76/383930776.db2.gz NXLACVVNHYIYJN-KBPBESRZSA-N 1 0 225.335 4.098 50 0 BIAARO C[C@@H]([NH2+][C@@H](C)c1ccccc1)c1ccccc1 ZINC000001729681 342711526 /nfs/dbraw/zinc/71/15/26/342711526.db2.gz NXLACVVNHYIYJN-OKILXGFUSA-N 1 0 225.335 4.098 50 0 BIAARO C[C@@H]([NH2+][C@H](C)c1ccccc1)c1ccccc1 ZINC000001729683 342711554 /nfs/dbraw/zinc/71/15/54/342711554.db2.gz NXLACVVNHYIYJN-ZIAGYGMSSA-N 1 0 225.335 4.098 50 0 BIAARO Cc1nc(-c2cc(Cl)cc(Cl)c2)c(C)[nH]1 ZINC000001742759 384451455 /nfs/dbraw/zinc/45/14/55/384451455.db2.gz XCZLLRSEQUZOAF-UHFFFAOYSA-N 1 0 241.121 4.000 50 0 BIAARO CC1CCC2(CC1)C[C@@H](C)c1ccccc1C[NH2+]2 ZINC000001822551 168169042 /nfs/dbraw/zinc/16/90/42/168169042.db2.gz UITAOUZBUTUXDC-XOYHFGRZSA-N 1 0 243.394 4.232 50 0 BIAARO CC1CCC2(CC1)C[C@H](C)c1ccccc1C[NH2+]2 ZINC000001822552 168169403 /nfs/dbraw/zinc/16/94/03/168169403.db2.gz UITAOUZBUTUXDC-UUCFBXCCSA-N 1 0 243.394 4.232 50 0 BIAARO CC(C)CC[NH+](CCC(C)C)CCC(C)C ZINC000001845869 383938855 /nfs/dbraw/zinc/93/88/55/383938855.db2.gz QKVUSSUOYHTOFQ-UHFFFAOYSA-N 1 0 227.436 4.427 50 0 BIAARO CCCCCC[NH2+]Cc1ccc(C(C)C)cc1 ZINC000001998621 342714240 /nfs/dbraw/zinc/71/42/40/342714240.db2.gz WTZWMWVWLKKOOX-UHFFFAOYSA-N 1 0 233.399 4.480 50 0 BIAARO CC(C)[C@H]([NH2+]C1CCCCC1)c1ccccc1 ZINC000002027709 187245354 /nfs/dbraw/zinc/24/53/54/187245354.db2.gz BUNCMRCBZVMPEI-INIZCTEOSA-N 1 0 231.383 4.306 50 0 BIAARO CC(C)[C@@H]([NH2+]C1CCCCC1)c1ccccc1 ZINC000002027711 387235028 /nfs/dbraw/zinc/23/50/28/387235028.db2.gz BUNCMRCBZVMPEI-MRXNPFEDSA-N 1 0 231.383 4.306 50 0 BIAARO Clc1ccc(C[NH2+]CCC2=CCCCC2)cc1 ZINC000002132380 342716067 /nfs/dbraw/zinc/71/60/67/342716067.db2.gz FDVZEDBPEOPECS-UHFFFAOYSA-N 1 0 249.785 4.320 50 0 BIAARO C1=C(CC[NH2+]CC2CCCCC2)CCCC1 ZINC000002132398 187409573 /nfs/dbraw/zinc/40/95/73/187409573.db2.gz TWUKNQAZFDORMZ-UHFFFAOYSA-N 1 0 221.388 4.047 50 0 BIAARO CC1(C)CC2(CCCCC2)[NH2+]Cc2ccccc21 ZINC000002134137 167888888 /nfs/dbraw/zinc/88/88/88/167888888.db2.gz GQVKSTMGJSYOTF-UHFFFAOYSA-N 1 0 243.394 4.160 50 0 BIAARO C[C@H]1CC2(CCCCCC2)[NH2+]Cc2ccccc21 ZINC000002134151 177067882 /nfs/dbraw/zinc/06/78/82/177067882.db2.gz SCTQGWGHNXRRAS-AWEZNQCLSA-N 1 0 243.394 4.376 50 0 BIAARO CCCCCC[NH2+]Cc1c(F)cccc1Cl ZINC000002178097 383954029 /nfs/dbraw/zinc/95/40/29/383954029.db2.gz IAUFVOKMWCLFLH-UHFFFAOYSA-N 1 0 243.753 4.149 50 0 BIAARO c1ccc(SCCCC[NH2+]C2CCCC2)cc1 ZINC000002191178 383957195 /nfs/dbraw/zinc/95/71/95/383957195.db2.gz FSEKCPHVZIYIFF-UHFFFAOYSA-N 1 0 249.423 4.091 50 0 BIAARO Cc1cc2ccccc2cc1C[NH+]1CCCCC1 ZINC000002227881 178297213 /nfs/dbraw/zinc/29/72/13/178297213.db2.gz XFFWFHZKQYRQNR-UHFFFAOYSA-N 1 0 239.362 4.134 50 0 BIAARO CC(C)/C=C1\CCCC[C@H]1[NH2+]C1CCCCC1 ZINC000002271580 388581227 /nfs/dbraw/zinc/58/12/27/388581227.db2.gz NAEBAWFRAHQZMM-WCRPCQDQSA-N 1 0 235.415 4.434 50 0 BIAARO CC(C)/C=C1\CCCC[C@@H]1[NH2+]C1CCCCC1 ZINC000002271582 388581196 /nfs/dbraw/zinc/58/11/96/388581196.db2.gz NAEBAWFRAHQZMM-GRNBYLDVSA-N 1 0 235.415 4.434 50 0 BIAARO CC(C)=CCC(C)(C)C[NH2+]C1CCCCC1 ZINC000002273373 527392523 /nfs/dbraw/zinc/39/25/23/527392523.db2.gz WWBSEVNFESOZFY-UHFFFAOYSA-N 1 0 223.404 4.291 50 0 BIAARO CC1=C[C@H](C)[C@@H](C[NH2+]C2CCCCC2)[C@H](C)C1 ZINC000002275018 168130346 /nfs/dbraw/zinc/13/03/46/168130346.db2.gz SCIDAAFYEQBFPN-SQWLQELKSA-N 1 0 235.415 4.147 50 0 BIAARO CC(C)=C[C@H]1CCCC[C@H]1[NH2+]C1CCCCC1 ZINC000002275473 191114196 /nfs/dbraw/zinc/11/41/96/191114196.db2.gz ZKPJTWZLPBQWMW-GDBMZVCRSA-N 1 0 235.415 4.434 50 0 BIAARO CC(C)=C[C@@H]1CCCC[C@H]1[NH2+]C1CCCCC1 ZINC000002275474 368302171 /nfs/dbraw/zinc/30/21/71/368302171.db2.gz ZKPJTWZLPBQWMW-GOEBONIOSA-N 1 0 235.415 4.434 50 0 BIAARO CC(C)=C[C@H]1CCCC[C@@H]1[NH2+]C1CCCCC1 ZINC000002275475 368302422 /nfs/dbraw/zinc/30/24/22/368302422.db2.gz ZKPJTWZLPBQWMW-ZBFHGGJFSA-N 1 0 235.415 4.434 50 0 BIAARO CC(C)=C[C@@H]1CCCC[C@@H]1[NH2+]C1CCCCC1 ZINC000002275476 187986848 /nfs/dbraw/zinc/98/68/48/187986848.db2.gz ZKPJTWZLPBQWMW-HOCLYGCPSA-N 1 0 235.415 4.434 50 0 BIAARO CCCC[NH2+]CCCCCCOc1ccccc1 ZINC000002380026 133444452 /nfs/dbraw/zinc/44/44/52/133444452.db2.gz LNCYCPJQUXZQML-UHFFFAOYSA-N 1 0 249.398 4.016 50 0 BIAARO CCCC[N@H+](Cc1ccco1)Cc1ccccc1 ZINC000002479768 384946870 /nfs/dbraw/zinc/94/68/70/384946870.db2.gz AJWUTRBNKPIMEY-UHFFFAOYSA-N 1 0 243.350 4.082 50 0 BIAARO CC(C)C[PH+](CC(C)C)CC(C)C ZINC000002560570 383977024 /nfs/dbraw/zinc/97/70/24/383977024.db2.gz DAGQYUCAQQEEJD-UHFFFAOYSA-N 1 0 202.322 4.436 50 0 BIAARO c1ccc(-c2ccccc2[C@@H]2CCCC[NH2+]2)cc1 ZINC000002582625 183381355 /nfs/dbraw/zinc/38/13/55/183381355.db2.gz PCMRTTOHRPGDLD-KRWDZBQOSA-N 1 0 237.346 4.168 50 0 BIAARO c1ccc(-c2ccc([C@@H]3CCCC[NH2+]3)cc2)cc1 ZINC000002582626 183379848 /nfs/dbraw/zinc/37/98/48/183379848.db2.gz WQIHYIUYBRGORU-KRWDZBQOSA-N 1 0 237.346 4.168 50 0 BIAARO CC(C)(C)c1ccc([C@@H]2CCCCC[NH2+]2)cc1 ZINC000002582654 187410371 /nfs/dbraw/zinc/41/03/71/187410371.db2.gz WAWDVBKVSNHTBJ-HNNXBMFYSA-N 1 0 231.383 4.189 50 0 BIAARO Clc1ccc([C@@H]2CCCCC[NH2+]2)cc1Cl ZINC000002582662 342725850 /nfs/dbraw/zinc/72/58/50/342725850.db2.gz GCJBQLBLGXVIAK-LBPRGKRZSA-N 1 0 244.165 4.198 50 0 BIAARO CCCC[PH+](CCCC)N(CC)CC ZINC000002810054 631783194 /nfs/dbraw/zinc/78/31/94/631783194.db2.gz GNHFWGGSDKGSIO-UHFFFAOYSA-N 1 0 217.337 4.325 50 0 BIAARO Clc1cccc(C[NH+]2CCCCCCC2)c1 ZINC000002811256 342727397 /nfs/dbraw/zinc/72/73/97/342727397.db2.gz QYJLIEHXCDROAJ-UHFFFAOYSA-N 1 0 237.774 4.106 50 0 BIAARO CCCCc1[nH+]c2ccccc2c(N)c1CCC ZINC000002981388 169027134 /nfs/dbraw/zinc/02/71/34/169027134.db2.gz WTXZTZYEYWCLKZ-UHFFFAOYSA-N 1 0 242.366 4.112 50 0 BIAARO CC(C)CCC[C@@H](C)CC[NH2+]C(C)(C)C ZINC000003121667 383999259 /nfs/dbraw/zinc/99/92/59/383999259.db2.gz VPIHVFYAYCJFPS-CYBMUJFWSA-N 1 0 213.409 4.227 50 0 BIAARO CC(C)CCC[C@H](C)CC[NH2+]C(C)(C)C ZINC000003121668 383999943 /nfs/dbraw/zinc/99/99/43/383999943.db2.gz VPIHVFYAYCJFPS-ZDUSSCGKSA-N 1 0 213.409 4.227 50 0 BIAARO CC(C)c1ccc(NC2=[NH+]CCCCC2)cc1 ZINC000003183530 371906281 /nfs/dbraw/zinc/90/62/81/371906281.db2.gz XSSWOQRQYYXANA-UHFFFAOYSA-N 1 0 230.355 4.194 50 0 BIAARO C/C=C/C1([NH2+]CCc2ccccc2)CCCCC1 ZINC000003629122 386658277 /nfs/dbraw/zinc/65/82/77/386658277.db2.gz YUIMDBRBPZGHLI-SWGQDTFXSA-N 1 0 243.394 4.098 50 0 BIAARO CCCCC1([NH+]2CCCCC2)CCCCC1 ZINC000003634763 352322040 /nfs/dbraw/zinc/32/20/40/352322040.db2.gz UVOCTPSBTXSDGC-UHFFFAOYSA-N 1 0 223.404 4.365 50 0 BIAARO c1ccc(-c2ccc([C@H]3CCCC[NH2+]3)cc2)cc1 ZINC000003734599 183379778 /nfs/dbraw/zinc/37/97/78/183379778.db2.gz WQIHYIUYBRGORU-QGZVFWFLSA-N 1 0 237.346 4.168 50 0 BIAARO c1ccc(-c2ccccc2[C@H]2CCCC[NH2+]2)cc1 ZINC000003734600 183380755 /nfs/dbraw/zinc/38/07/55/183380755.db2.gz PCMRTTOHRPGDLD-QGZVFWFLSA-N 1 0 237.346 4.168 50 0 BIAARO CC(C)(C)c1ccc([C@H]2CCCCC[NH2+]2)cc1 ZINC000003734878 384026569 /nfs/dbraw/zinc/02/65/69/384026569.db2.gz WAWDVBKVSNHTBJ-OAHLLOKOSA-N 1 0 231.383 4.189 50 0 BIAARO c1ccc2c(c1)cccc2[C@H]1CCCCC[NH2+]1 ZINC000003734971 384026268 /nfs/dbraw/zinc/02/62/68/384026268.db2.gz QMIHOXXZQNCPJA-MRXNPFEDSA-N 1 0 225.335 4.045 50 0 BIAARO c1ccc2c(c1)cccc2[C@@H]1CCCCC[NH2+]1 ZINC000003734972 384025876 /nfs/dbraw/zinc/02/58/76/384025876.db2.gz QMIHOXXZQNCPJA-INIZCTEOSA-N 1 0 225.335 4.045 50 0 BIAARO Clc1ccc([C@H]2CCCCC[NH2+]2)c(Cl)c1 ZINC000003735013 342737397 /nfs/dbraw/zinc/73/73/97/342737397.db2.gz FSRIURIFQNNBGS-GFCCVEGCSA-N 1 0 244.165 4.198 50 0 BIAARO Clc1ccc([C@@H]2CCCCC[NH2+]2)c(Cl)c1 ZINC000003735014 342737373 /nfs/dbraw/zinc/73/73/73/342737373.db2.gz FSRIURIFQNNBGS-LBPRGKRZSA-N 1 0 244.165 4.198 50 0 BIAARO Clc1ccc([C@H]2CCCCC[NH2+]2)cc1Cl ZINC000003735017 342737338 /nfs/dbraw/zinc/73/73/38/342737338.db2.gz GCJBQLBLGXVIAK-GFCCVEGCSA-N 1 0 244.165 4.198 50 0 BIAARO c1ccc2cc([C@H]3CCCCC[NH2+]3)ccc2c1 ZINC000003735034 384026275 /nfs/dbraw/zinc/02/62/75/384026275.db2.gz LPKABEPCBJDWOR-MRXNPFEDSA-N 1 0 225.335 4.045 50 0 BIAARO c1ccc2cc([C@@H]3CCCCC[NH2+]3)ccc2c1 ZINC000003735035 183457578 /nfs/dbraw/zinc/45/75/78/183457578.db2.gz LPKABEPCBJDWOR-INIZCTEOSA-N 1 0 225.335 4.045 50 0 BIAARO C[C@@H]1CC2(CCCCCC2)[NH2+]Cc2ccccc21 ZINC000003882472 176057599 /nfs/dbraw/zinc/05/75/99/176057599.db2.gz SCTQGWGHNXRRAS-CQSZACIVSA-N 1 0 243.394 4.376 50 0 BIAARO CC(C)=CCC[C@H](C)CC[NH+]1CCCCC1 ZINC000004023982 188096734 /nfs/dbraw/zinc/09/67/34/188096734.db2.gz IMLLYBOTKNGIAF-HNNXBMFYSA-N 1 0 223.404 4.245 50 0 BIAARO CC(C)=CCC[C@@H](C)CC[NH+]1CCCCC1 ZINC000004023984 386642100 /nfs/dbraw/zinc/64/21/00/386642100.db2.gz IMLLYBOTKNGIAF-OAHLLOKOSA-N 1 0 223.404 4.245 50 0 BIAARO C[C@@H]1CC2(CCC[N@@H+]2Cc2ccccc2)C[C@H]1C ZINC000004168820 176058167 /nfs/dbraw/zinc/05/81/67/176058167.db2.gz VZWDJLJYGNRZGP-HUUCEWRRSA-N 1 0 243.394 4.087 50 0 BIAARO CC(C)[C@H]([NH3+])c1ccc(C2CCCCC2)cc1 ZINC000004207404 188457169 /nfs/dbraw/zinc/45/71/69/188457169.db2.gz DESGYLVMFUBARC-INIZCTEOSA-N 1 0 231.383 4.390 50 0 BIAARO CC(C)[C@@H]([NH3+])c1ccc(C2CCCCC2)cc1 ZINC000004207405 384043973 /nfs/dbraw/zinc/04/39/73/384043973.db2.gz DESGYLVMFUBARC-MRXNPFEDSA-N 1 0 231.383 4.390 50 0 BIAARO CCCCc1ccc([C@H]([NH3+])c2cccs2)cc1 ZINC000004207409 169022922 /nfs/dbraw/zinc/02/29/22/169022922.db2.gz IGBPAJWKBSRXCL-HNNXBMFYSA-N 1 0 245.391 4.139 50 0 BIAARO CCCCc1ccc([C@@H]([NH3+])c2cccs2)cc1 ZINC000004207410 169021776 /nfs/dbraw/zinc/02/17/76/169021776.db2.gz IGBPAJWKBSRXCL-OAHLLOKOSA-N 1 0 245.391 4.139 50 0 BIAARO CC[C@@H](C)c1ccc([C@H]([NH3+])c2cccs2)cc1 ZINC000004218252 384046506 /nfs/dbraw/zinc/04/65/06/384046506.db2.gz VBDAKYDKBDGKNF-ABAIWWIYSA-N 1 0 245.391 4.310 50 0 BIAARO CC[C@H](C)c1ccc([C@H]([NH3+])c2cccs2)cc1 ZINC000004218253 384048638 /nfs/dbraw/zinc/04/86/38/384048638.db2.gz VBDAKYDKBDGKNF-NHYWBVRUSA-N 1 0 245.391 4.310 50 0 BIAARO CC[C@@H](C)c1ccc([C@@H]([NH3+])c2cccs2)cc1 ZINC000004218254 384048574 /nfs/dbraw/zinc/04/85/74/384048574.db2.gz VBDAKYDKBDGKNF-IAQYHMDHSA-N 1 0 245.391 4.310 50 0 BIAARO CC[C@H](C)c1ccc([C@@H]([NH3+])c2cccs2)cc1 ZINC000004218255 384047651 /nfs/dbraw/zinc/04/76/51/384047651.db2.gz VBDAKYDKBDGKNF-XHDPSFHLSA-N 1 0 245.391 4.310 50 0 BIAARO CC(C)(C)c1ccc(C[C@@H]2CCCCC[NH2+]2)cc1 ZINC000004237819 187411273 /nfs/dbraw/zinc/41/12/73/187411273.db2.gz PUTKMSDCSSFNIQ-INIZCTEOSA-N 1 0 245.410 4.059 50 0 BIAARO CC(C)(C)c1ccc(C[C@H]2CCCCC[NH2+]2)cc1 ZINC000004237820 187585580 /nfs/dbraw/zinc/58/55/80/187585580.db2.gz PUTKMSDCSSFNIQ-MRXNPFEDSA-N 1 0 245.410 4.059 50 0 BIAARO C[C@H]([NH2+]Cc1ccccc1)c1ccccc1Cl ZINC000004240682 136208057 /nfs/dbraw/zinc/20/80/57/136208057.db2.gz XVZGYZCGLRIDQA-LBPRGKRZSA-N 1 0 245.753 4.191 50 0 BIAARO C[C@@H]([NH2+]Cc1ccccc1)c1ccccc1Cl ZINC000004240683 136208055 /nfs/dbraw/zinc/20/80/55/136208055.db2.gz XVZGYZCGLRIDQA-GFCCVEGCSA-N 1 0 245.753 4.191 50 0 BIAARO CC(C)c1ccc(C[NH2+]Cc2ccccc2)cc1 ZINC000004240712 342745224 /nfs/dbraw/zinc/74/52/24/342745224.db2.gz WXMQWRUCKUXXPJ-UHFFFAOYSA-N 1 0 239.362 4.100 50 0 BIAARO c1ccc(C[NH2+]Cc2cccc3ccccc32)cc1 ZINC000004240732 136208089 /nfs/dbraw/zinc/20/80/89/136208089.db2.gz KPAKEDUKXVSIAP-UHFFFAOYSA-N 1 0 247.341 4.130 50 0 BIAARO CC(C)[NH2+]Cc1cccc2c3ccccc3oc21 ZINC000004298825 167118939 /nfs/dbraw/zinc/11/89/39/167118939.db2.gz PXERYCIMGDQEDC-UHFFFAOYSA-N 1 0 239.318 4.084 50 0 BIAARO C[C@H]([NH3+])c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000004310949 176774290 /nfs/dbraw/zinc/77/42/90/176774290.db2.gz DNISYQIZVIFCRA-JTQLQIEISA-N 1 0 249.398 4.007 50 0 BIAARO C[C@@H]([NH3+])c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000004310950 388398237 /nfs/dbraw/zinc/39/82/37/388398237.db2.gz DNISYQIZVIFCRA-SNVBAGLBSA-N 1 0 249.398 4.007 50 0 BIAARO Cc1c(C)c(C)c(C[NH+]2CCCCC2)c(C)c1C ZINC000004322051 177575147 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CC[C@@H](C)[NH2+][C@@H](CC)c1ccc(Cl)cc1 ZINC000019882316 342961171 /nfs/dbraw/zinc/96/11/71/342961171.db2.gz QCXFXHPFOMLTGF-MFKMUULPSA-N 1 0 225.763 4.179 50 0 BIAARO CC[C@H](C)[NH2+][C@@H](CC)c1ccc(Cl)cc1 ZINC000019882317 171346323 /nfs/dbraw/zinc/34/63/23/171346323.db2.gz QCXFXHPFOMLTGF-GWCFXTLKSA-N 1 0 225.763 4.179 50 0 BIAARO CC[C@@H](C)[NH2+][C@H](CC)c1ccc(Cl)cc1 ZINC000019882318 342961331 /nfs/dbraw/zinc/96/13/31/342961331.db2.gz QCXFXHPFOMLTGF-ZWNOBZJWSA-N 1 0 225.763 4.179 50 0 BIAARO CC[C@@H]([NH2+][C@@H](C)CC)c1ccc(Cl)cc1 ZINC000019882320 171347933 /nfs/dbraw/zinc/34/79/33/171347933.db2.gz QCXFXHPFOMLTGF-GXFFZTMASA-N 1 0 225.763 4.179 50 0 BIAARO CC[C@@H](C)[NH2+][C@@H](C)c1ccc(Cl)c(Cl)c1 ZINC000019882859 342961125 /nfs/dbraw/zinc/96/11/25/342961125.db2.gz DQJVZIILUSGFCK-BDAKNGLRSA-N 1 0 246.181 4.443 50 0 BIAARO CC[C@H](C)[NH2+][C@@H](C)c1ccc(Cl)c(Cl)c1 ZINC000019882860 171345711 /nfs/dbraw/zinc/34/57/11/171345711.db2.gz DQJVZIILUSGFCK-IUCAKERBSA-N 1 0 246.181 4.443 50 0 BIAARO CC[C@@H](C)[NH2+][C@H](C)c1ccc(Cl)c(Cl)c1 ZINC000019882861 342961285 /nfs/dbraw/zinc/96/12/85/342961285.db2.gz DQJVZIILUSGFCK-RKDXNWHRSA-N 1 0 246.181 4.443 50 0 BIAARO CC[C@H](C)[NH2+][C@H](C)c1ccc(Cl)c(Cl)c1 ZINC000019882863 171347943 /nfs/dbraw/zinc/34/79/43/171347943.db2.gz DQJVZIILUSGFCK-DTWKUNHWSA-N 1 0 246.181 4.443 50 0 BIAARO C[C@@H]([NH2+]C1CCCC1)c1cc2ccccc2o1 ZINC000019883650 384549401 /nfs/dbraw/zinc/54/94/01/384549401.db2.gz JHRWDISKRNAPNZ-LLVKDONJSA-N 1 0 229.323 4.026 50 0 BIAARO C[C@H]([NH2+]C1CCCC1)c1cc2ccccc2o1 ZINC000019883652 176829132 /nfs/dbraw/zinc/82/91/32/176829132.db2.gz JHRWDISKRNAPNZ-NSHDSACASA-N 1 0 229.323 4.026 50 0 BIAARO CCC(CC)[NH2+][C@@H](C)c1ccccc1Cl ZINC000019883846 168390608 /nfs/dbraw/zinc/39/06/08/168390608.db2.gz OBVDJDYBTAYTME-JTQLQIEISA-N 1 0 225.763 4.179 50 0 BIAARO CCC(CC)[NH2+][C@H](C)c1ccccc1Cl ZINC000019883848 168392523 /nfs/dbraw/zinc/39/25/23/168392523.db2.gz OBVDJDYBTAYTME-SNVBAGLBSA-N 1 0 225.763 4.179 50 0 BIAARO CCCCCC[NH2+]Cc1ccc(OCCC)cc1 ZINC000019992608 342966070 /nfs/dbraw/zinc/96/60/70/342966070.db2.gz IRLSSRVRFHNRDE-UHFFFAOYSA-N 1 0 249.398 4.145 50 0 BIAARO c1ccc2c(c1)CCC[C@H]2[NH2+]CC1CCCCC1 ZINC000019994459 388753519 /nfs/dbraw/zinc/75/35/19/388753519.db2.gz RTJGMJPNUAHVKE-QGZVFWFLSA-N 1 0 243.394 4.234 50 0 BIAARO c1ccc2c(c1)CCC[C@@H]2[NH2+]CC1CCCCC1 ZINC000019994463 183442096 /nfs/dbraw/zinc/44/20/96/183442096.db2.gz RTJGMJPNUAHVKE-KRWDZBQOSA-N 1 0 243.394 4.234 50 0 BIAARO CCC1CCC([NH2+][C@@H](C)c2ccc(F)cc2)CC1 ZINC000020022265 342966337 /nfs/dbraw/zinc/96/63/37/342966337.db2.gz LYBFTYWXDUXOFN-FUJMWEONSA-N 1 0 249.373 4.445 50 0 BIAARO CCC1CCC([NH2+][C@H](C)c2ccc(F)cc2)CC1 ZINC000020022268 168521444 /nfs/dbraw/zinc/52/14/44/168521444.db2.gz LYBFTYWXDUXOFN-VEAWUBTESA-N 1 0 249.373 4.445 50 0 BIAARO C[C@@H](C[NH2+][C@@H](C)c1ccccc1)c1ccccc1 ZINC000020081832 176865371 /nfs/dbraw/zinc/86/53/71/176865371.db2.gz REPAKRQZOFEESX-GJZGRUSLSA-N 1 0 239.362 4.141 50 0 BIAARO C[C@H](C[NH2+][C@@H](C)c1ccccc1)c1ccccc1 ZINC000020081833 342968415 /nfs/dbraw/zinc/96/84/15/342968415.db2.gz REPAKRQZOFEESX-CABCVRRESA-N 1 0 239.362 4.141 50 0 BIAARO C[C@@H](C[NH2+][C@H](C)c1ccccc1)c1ccccc1 ZINC000020081835 342968466 /nfs/dbraw/zinc/96/84/66/342968466.db2.gz REPAKRQZOFEESX-LSDHHAIUSA-N 1 0 239.362 4.141 50 0 BIAARO C[C@@H]([NH2+]C[C@@H](C)c1ccccc1)c1ccccc1 ZINC000020081836 342968534 /nfs/dbraw/zinc/96/85/34/342968534.db2.gz REPAKRQZOFEESX-HUUCEWRRSA-N 1 0 239.362 4.141 50 0 BIAARO CC(C)[C@@H](C)Nc1ccnc2cc(Cl)ccc21 ZINC000020298721 167387365 /nfs/dbraw/zinc/38/73/65/167387365.db2.gz ZSBVDOWKCDSPBL-SNVBAGLBSA-N 1 0 248.757 4.345 50 0 BIAARO CCCCCC[C@@H](C)[NH2+]Cc1ccccc1OC ZINC000020305263 520116975 /nfs/dbraw/zinc/11/69/75/520116975.db2.gz ZIYFDXCYNVGUMZ-CQSZACIVSA-N 1 0 249.398 4.144 50 0 BIAARO CCCCCC[C@H](C)[NH2+]Cc1ccccc1OC ZINC000020305265 520129945 /nfs/dbraw/zinc/12/99/45/520129945.db2.gz ZIYFDXCYNVGUMZ-AWEZNQCLSA-N 1 0 249.398 4.144 50 0 BIAARO CC(C)[C@@H](C)[NH2+]Cc1ccc(Cl)c(Cl)c1 ZINC000020305339 167382122 /nfs/dbraw/zinc/38/21/22/167382122.db2.gz LERNFONGJWMQJN-SECBINFHSA-N 1 0 246.181 4.128 50 0 BIAARO CC(C)[C@H](C)[NH2+]Cc1ccc(Cl)c(Cl)c1 ZINC000020305341 384612699 /nfs/dbraw/zinc/61/26/99/384612699.db2.gz LERNFONGJWMQJN-VIFPVBQESA-N 1 0 246.181 4.128 50 0 BIAARO CC(C)[C@@H](C)[NH2+]Cc1ccc(Cl)cc1Cl ZINC000020306211 167382625 /nfs/dbraw/zinc/38/26/25/167382625.db2.gz ULWXAPWNOKBCDI-SECBINFHSA-N 1 0 246.181 4.128 50 0 BIAARO CC(C)[C@H](C)[NH2+]Cc1ccc(Cl)cc1Cl ZINC000020306212 188108889 /nfs/dbraw/zinc/10/88/89/188108889.db2.gz ULWXAPWNOKBCDI-VIFPVBQESA-N 1 0 246.181 4.128 50 0 BIAARO CC(C)[C@@H](C)[NH2+]Cc1cccc(Cl)c1Cl ZINC000020306214 167382748 /nfs/dbraw/zinc/38/27/48/167382748.db2.gz WQFPNHFLHKBJRC-SECBINFHSA-N 1 0 246.181 4.128 50 0 BIAARO CC(C)[C@H](C)[NH2+]Cc1cccc(Cl)c1Cl ZINC000020306216 384614335 /nfs/dbraw/zinc/61/43/35/384614335.db2.gz WQFPNHFLHKBJRC-VIFPVBQESA-N 1 0 246.181 4.128 50 0 BIAARO C[C@@H]([NH2+]C1CCCCCC1)c1cccs1 ZINC000020561438 175860110 /nfs/dbraw/zinc/86/01/10/175860110.db2.gz MICKHYSRVOEHEO-LLVKDONJSA-N 1 0 223.385 4.122 50 0 BIAARO C[C@H]([NH2+]C1CCCCCC1)c1cccs1 ZINC000020561441 384623819 /nfs/dbraw/zinc/62/38/19/384623819.db2.gz MICKHYSRVOEHEO-NSHDSACASA-N 1 0 223.385 4.122 50 0 BIAARO Cc1ccsc1C[NH2+]CCC1=CCCCC1 ZINC000020565291 342990722 /nfs/dbraw/zinc/99/07/22/342990722.db2.gz XFTZQYSXRRQZDW-UHFFFAOYSA-N 1 0 235.396 4.037 50 0 BIAARO CCC[NH2+]Cc1ccc(-c2ccccc2Cl)o1 ZINC000020876024 169267338 /nfs/dbraw/zinc/26/73/38/169267338.db2.gz AJKSSEMGNBWGSR-UHFFFAOYSA-N 1 0 249.741 4.100 50 0 BIAARO CC[NH2+]Cc1ccc(-c2ccc(C)c(Cl)c2)o1 ZINC000020876591 170126535 /nfs/dbraw/zinc/12/65/35/170126535.db2.gz XXYKUPVGSHSEBW-UHFFFAOYSA-N 1 0 249.741 4.018 50 0 BIAARO CCCCCC[NH2+]Cc1ccccc1OCCC ZINC000020924444 342998579 /nfs/dbraw/zinc/99/85/79/342998579.db2.gz CQVUIOOVTDIFDH-UHFFFAOYSA-N 1 0 249.398 4.145 50 0 BIAARO CCCCCC[NH2+]Cc1cccc(OCCC)c1 ZINC000020924870 342998458 /nfs/dbraw/zinc/99/84/58/342998458.db2.gz QHUSNJFYIPIJIW-UHFFFAOYSA-N 1 0 249.398 4.145 50 0 BIAARO Cc1cccc(C[NH2+]C2CCCCCCC2)c1 ZINC000021010966 179090858 /nfs/dbraw/zinc/09/08/58/179090858.db2.gz GMBJFDNUCODGAI-UHFFFAOYSA-N 1 0 231.383 4.198 50 0 BIAARO CC(C)[C@@H](C)[NH2+][C@@H](C)c1ccc(Cl)cc1 ZINC000021506908 167384712 /nfs/dbraw/zinc/38/47/12/167384712.db2.gz VNLSLDIFZLYNTO-MNOVXSKESA-N 1 0 225.763 4.035 50 0 BIAARO CC(C)[C@H](C)[NH2+][C@@H](C)c1ccc(Cl)cc1 ZINC000021506910 343014753 /nfs/dbraw/zinc/01/47/53/343014753.db2.gz VNLSLDIFZLYNTO-QWRGUYRKSA-N 1 0 225.763 4.035 50 0 BIAARO CC(C)[C@@H](C)[NH2+][C@H](C)c1ccc(Cl)cc1 ZINC000021506911 167385870 /nfs/dbraw/zinc/38/58/70/167385870.db2.gz VNLSLDIFZLYNTO-GHMZBOCLSA-N 1 0 225.763 4.035 50 0 BIAARO CC(C)[C@H](C)[NH2+][C@H](C)c1ccc(Cl)cc1 ZINC000021506913 384667900 /nfs/dbraw/zinc/66/79/00/384667900.db2.gz VNLSLDIFZLYNTO-WDEREUQCSA-N 1 0 225.763 4.035 50 0 BIAARO CCC[C@@H]([NH3+])c1ccc(Oc2ccccc2)cc1 ZINC000021507149 169394182 /nfs/dbraw/zinc/39/41/82/169394182.db2.gz CHDHZIACYPQLDY-MRXNPFEDSA-N 1 0 241.334 4.279 50 0 BIAARO CCC[C@H]([NH3+])c1ccc(Oc2ccccc2)cc1 ZINC000021507151 343014720 /nfs/dbraw/zinc/01/47/20/343014720.db2.gz CHDHZIACYPQLDY-INIZCTEOSA-N 1 0 241.334 4.279 50 0 BIAARO CCC(CC)[NH2+]Cc1cccc(Cl)c1Cl ZINC000021518096 168390198 /nfs/dbraw/zinc/39/01/98/168390198.db2.gz QUUGYXJISBCPOL-UHFFFAOYSA-N 1 0 246.181 4.272 50 0 BIAARO CCC(CC)[NH2+]Cc1ccc(Cl)cc1Cl ZINC000021818252 168389646 /nfs/dbraw/zinc/38/96/46/168389646.db2.gz CHZQLWKLQIAOCA-UHFFFAOYSA-N 1 0 246.181 4.272 50 0 BIAARO COc1ccc(N[C@@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000032105468 368373433 /nfs/dbraw/zinc/37/34/33/368373433.db2.gz ACZKBVOMPHZHCA-NSHDSACASA-N 1 0 247.382 4.178 50 0 BIAARO COc1ccc(N[C@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000032105470 368372515 /nfs/dbraw/zinc/37/25/15/368372515.db2.gz ACZKBVOMPHZHCA-LLVKDONJSA-N 1 0 247.382 4.178 50 0 BIAARO C[C@H](c1cccc(-c2ccoc2)c1)[NH+]1CCCC1 ZINC000032523788 177035251 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/nfs/dbraw/zinc/21/04/00/385210400.db2.gz FYVVNPUXKJHWQN-AWEZNQCLSA-N 1 0 231.383 4.135 50 0 BIAARO CC(C)[NH2+]Cc1ccc(-c2ccc(F)cc2)s1 ZINC000034652666 167116773 /nfs/dbraw/zinc/11/67/73/167116773.db2.gz BJTSVIXOWFBJRY-UHFFFAOYSA-N 1 0 249.354 4.052 50 0 BIAARO CC(C)[NH2+]Cc1ccc(-c2ccccc2F)s1 ZINC000034652959 167118755 /nfs/dbraw/zinc/11/87/55/167118755.db2.gz XQMDGFBBBFNLBS-UHFFFAOYSA-N 1 0 249.354 4.052 50 0 BIAARO Cc1ccc(-c2ccc(C[NH2+]C(C)C)s2)cc1 ZINC000034670530 178324260 /nfs/dbraw/zinc/32/42/60/178324260.db2.gz GSAXDTOPJUDVRD-UHFFFAOYSA-N 1 0 245.391 4.222 50 0 BIAARO CC(C)[NH2+]Cc1ccc(-c2cccc(F)c2)s1 ZINC000034670640 167116833 /nfs/dbraw/zinc/11/68/33/167116833.db2.gz PHYQVSZTGVLQRN-UHFFFAOYSA-N 1 0 249.354 4.052 50 0 BIAARO Cc1cccc(-c2ccc(C[NH2+]C(C)C)s2)c1 ZINC000034670761 343277144 /nfs/dbraw/zinc/27/71/44/343277144.db2.gz DFYFUZLNYGZPQN-UHFFFAOYSA-N 1 0 245.391 4.222 50 0 BIAARO Cc1ccccc1-c1ccc(C[NH2+]C(C)C)s1 ZINC000034671051 179235751 /nfs/dbraw/zinc/23/57/51/179235751.db2.gz MWKHXBIMPVVKRG-UHFFFAOYSA-N 1 0 245.391 4.222 50 0 BIAARO CCCCCC[NH2+]Cc1ccccc1OC(C)C ZINC000034991071 343282372 /nfs/dbraw/zinc/28/23/72/343282372.db2.gz NXZOTXJKUHMSQB-UHFFFAOYSA-N 1 0 249.398 4.144 50 0 BIAARO C[C@H]([NH2+]C1CCCCC1)c1ccc(Cl)s1 ZINC000035232561 383845483 /nfs/dbraw/zinc/84/54/83/383845483.db2.gz IMWGOAJWIHFHJQ-VIFPVBQESA-N 1 0 243.803 4.385 50 0 BIAARO C[C@@H]([NH2+]C1CCCCC1)c1ccc(Cl)s1 ZINC000035232563 383844251 /nfs/dbraw/zinc/84/42/51/383844251.db2.gz IMWGOAJWIHFHJQ-SECBINFHSA-N 1 0 243.803 4.385 50 0 BIAARO Cc1cccc(C[NH2+]C(C)(C)CC(C)(C)C)c1 ZINC000035257257 179088640 /nfs/dbraw/zinc/08/86/40/179088640.db2.gz AHEKEHSAONOQAG-UHFFFAOYSA-N 1 0 233.399 4.299 50 0 BIAARO CCC(CC)[NH2+][C@@H](C)c1ccc(Cl)s1 ZINC000035285627 168391447 /nfs/dbraw/zinc/39/14/47/168391447.db2.gz XKQDFFXHAXTNAA-QMMMGPOBSA-N 1 0 231.792 4.241 50 0 BIAARO CCC(CC)[NH2+][C@H](C)c1ccc(Cl)s1 ZINC000035285628 168392900 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C[C@H]([NH2+]Cc1ccccc1)C12CCC(CC1)CC2 ZINC000408525936 384292821 /nfs/dbraw/zinc/29/28/21/384292821.db2.gz SDUMQRGCLNQHIH-UQPPLGOBSA-N 1 0 243.394 4.135 50 0 BIAARO C[C@@H]([NH2+]Cc1ccccc1)[C@H]1C[C@H](C)C[C@H](C)C1 ZINC000521398309 387922406 /nfs/dbraw/zinc/92/24/06/387922406.db2.gz GTQFWBBRMLLMNF-DLTWYDFYSA-N 1 0 245.410 4.237 50 0 BIAARO C[C@H]([NH2+]Cc1ccccc1)C1C[C@H](C)C[C@@H](C)C1 ZINC000521398310 387922738 /nfs/dbraw/zinc/92/27/38/387922738.db2.gz GTQFWBBRMLLMNF-KFWWJZLASA-N 1 0 245.410 4.237 50 0 BIAARO C[C@H]([NH2+]Cc1ccccc1)[C@H]1C[C@H](C)C[C@H](C)C1 ZINC000521398311 387921804 /nfs/dbraw/zinc/92/18/04/387921804.db2.gz GTQFWBBRMLLMNF-QSJFSLAZSA-N 1 0 245.410 4.237 50 0 BIAARO C[C@@H]([NH2+]Cc1ccccc1)C1C[C@H](C)C[C@@H](C)C1 ZINC000521398312 387922880 /nfs/dbraw/zinc/92/28/80/387922880.db2.gz GTQFWBBRMLLMNF-RBSFLKMASA-N 1 0 245.410 4.237 50 0 BIAARO CC(C)C(C(C)C)[S@@](=[NH2+])c1ccccc1 ZINC000585145537 345826388 /nfs/dbraw/zinc/82/63/88/345826388.db2.gz 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