smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(F)cc1CN(C)CCO 159459684 538034987 /nfs/dbraw/zinc/03/49/87/538034987.db2.gz OMYRJKGHBSXTCS-UHFFFAOYSA-N 0 3 197.253 1.558 20 70 ADIDHN CCn1cc(CNC2(C)CCC2)cn1 160006810 538038306 /nfs/dbraw/zinc/03/83/06/538038306.db2.gz LKWNBYFPBCOTRO-UHFFFAOYSA-N 0 3 193.294 1.935 20 70 ADIDHN C[C@H](NCc1cn(C)nn1)C1CCC1 160176114 538038471 /nfs/dbraw/zinc/03/84/71/538038471.db2.gz HWMSRVWSJYBOMR-QMMMGPOBSA-N 0 3 194.282 1.093 20 70 ADIDHN C[C@@H](NCc1ncc[nH]1)C1CCC1 160182378 538039219 /nfs/dbraw/zinc/03/92/19/538039219.db2.gz ONGYSWDQUATOFH-MRVPVSSYSA-N 0 3 179.267 1.688 20 70 ADIDHN C[C@H](NCc1ccn(C)n1)C1CCC1 160175581 538040604 /nfs/dbraw/zinc/04/06/04/538040604.db2.gz FPKFFRGAWDJLSY-VIFPVBQESA-N 0 3 193.294 1.698 20 70 ADIDHN CCn1ccnc1CNC1(C)CCC1 160005818 538040713 /nfs/dbraw/zinc/04/07/13/538040713.db2.gz YWOXTLCWWYRUSJ-UHFFFAOYSA-N 0 3 193.294 1.935 20 70 ADIDHN C[C@H](NCc1ncc[nH]1)C1CCC1 160182244 538041038 /nfs/dbraw/zinc/04/10/38/538041038.db2.gz ONGYSWDQUATOFH-QMMMGPOBSA-N 0 3 179.267 1.688 20 70 ADIDHN CC1(NCc2ccc(CO)o2)CCC1 160007097 538042115 /nfs/dbraw/zinc/04/21/15/538042115.db2.gz MNYLZDOTMLAFQY-UHFFFAOYSA-N 0 3 195.262 1.804 20 70 ADIDHN C[C@@H](NCc1ccn(C)n1)C1CCC1 160175709 538042260 /nfs/dbraw/zinc/04/22/60/538042260.db2.gz FPKFFRGAWDJLSY-SECBINFHSA-N 0 3 193.294 1.698 20 70 ADIDHN C[C@@H](NCc1cnnn1C)C1CCC1 160181302 538042317 /nfs/dbraw/zinc/04/23/17/538042317.db2.gz VHKFUSXFSBIHIG-MRVPVSSYSA-N 0 3 194.282 1.093 20 70 ADIDHN Cn1ccc(CNC2(CO)CCC2)c1 160691197 538047516 /nfs/dbraw/zinc/04/75/16/538047516.db2.gz MBOWZAPJKWXGHS-UHFFFAOYSA-N 0 3 194.278 1.030 20 70 ADIDHN C[C@H](CC(N)=O)N[C@H](C)c1ccoc1 160677651 538047882 /nfs/dbraw/zinc/04/78/82/538047882.db2.gz XMTZJQSQMPAJKF-HTQZYQBOSA-N 0 3 196.250 1.194 20 70 ADIDHN C[C@@H](CC(N)=O)N[C@@H](C)c1ccoc1 160677257 538049705 /nfs/dbraw/zinc/04/97/05/538049705.db2.gz XMTZJQSQMPAJKF-YUMQZZPRSA-N 0 3 196.250 1.194 20 70 ADIDHN COCC(C)(C)NCc1ccn(C)c1 160683469 538049831 /nfs/dbraw/zinc/04/98/31/538049831.db2.gz VDOFTUSZLSIHLL-UHFFFAOYSA-N 0 3 196.294 1.540 20 70 ADIDHN C[C@H](N[C@H](C)CC(N)=O)c1ccoc1 160677378 538051187 /nfs/dbraw/zinc/05/11/87/538051187.db2.gz XMTZJQSQMPAJKF-SFYZADRCSA-N 0 3 196.250 1.194 20 70 ADIDHN C[C@@H](CC(N)=O)N[C@H](C)c1ccoc1 160677520 538051566 /nfs/dbraw/zinc/05/15/66/538051566.db2.gz XMTZJQSQMPAJKF-JGVFFNPUSA-N 0 3 196.250 1.194 20 70 ADIDHN CCN(CCCO)Cc1ccsc1 161300930 538057793 /nfs/dbraw/zinc/05/77/93/538057793.db2.gz VFDFIHATVDGISB-UHFFFAOYSA-N 0 3 199.319 1.952 20 70 ADIDHN COc1cc(CNCCO)ccc1C 161130713 538053580 /nfs/dbraw/zinc/05/35/80/538053580.db2.gz XKJKHPCTYXRSOM-UHFFFAOYSA-N 0 3 195.262 1.086 20 70 ADIDHN CC(C)CN(C)Cc1ccc(CO)o1 161157065 538057466 /nfs/dbraw/zinc/05/74/66/538057466.db2.gz LREUSBKKTQIABV-UHFFFAOYSA-N 0 3 197.278 1.860 20 70 ADIDHN CN(Cc1ccc(CO)o1)C1CCC1 161283445 538058677 /nfs/dbraw/zinc/05/86/77/538058677.db2.gz MBSAWHSRFIAYAC-UHFFFAOYSA-N 0 3 195.262 1.756 20 70 ADIDHN C[C@H](O)CCN(C)Cc1cccs1 161284672 538058735 /nfs/dbraw/zinc/05/87/35/538058735.db2.gz FTGGAUZXEZMZQG-VIFPVBQESA-N 0 3 199.319 1.951 20 70 ADIDHN OCCNCc1cc2ccccc2[nH]1 161134696 538059186 /nfs/dbraw/zinc/05/91/86/538059186.db2.gz CBQKLRWXUKONLA-UHFFFAOYSA-N 0 3 190.246 1.250 20 70 ADIDHN Cc1ccc(CNCCO)cc1Cl 161135480 538059411 /nfs/dbraw/zinc/05/94/11/538059411.db2.gz CNHOGUMLVLZIRB-UHFFFAOYSA-N 0 3 199.681 1.730 20 70 ADIDHN CCN(CCCO)Cc1ccc(C)o1 161299585 538060544 /nfs/dbraw/zinc/06/05/44/538060544.db2.gz KSSXNHKMXVLKNX-UHFFFAOYSA-N 0 3 197.278 1.792 20 70 ADIDHN Cc1cc(F)ccc1CN(C)CCO 161228674 538060989 /nfs/dbraw/zinc/06/09/89/538060989.db2.gz CKNTZPSRZXMLEB-UHFFFAOYSA-N 0 3 197.253 1.558 20 70 ADIDHN CCN(Cc1ccc(CO)o1)C1CC1 161158078 538061370 /nfs/dbraw/zinc/06/13/70/538061370.db2.gz TUZJTZNIHGNYCI-UHFFFAOYSA-N 0 3 195.262 1.756 20 70 ADIDHN C[C@@H](O)CCN(C)Cc1cccs1 161284795 538061704 /nfs/dbraw/zinc/06/17/04/538061704.db2.gz FTGGAUZXEZMZQG-SECBINFHSA-N 0 3 199.319 1.951 20 70 ADIDHN CC(C)(C)CCNC(=O)CNC1CC1 159616745 486973162 /nfs/dbraw/zinc/97/31/62/486973162.db2.gz ACSGFAZXURLVAC-UHFFFAOYSA-N 0 3 198.310 1.291 20 70 ADIDHN CCC(CC)CNC(=O)CNC1CC1 159616889 486973307 /nfs/dbraw/zinc/97/33/07/486973307.db2.gz OTECEYOUENXRHE-UHFFFAOYSA-N 0 3 198.310 1.291 20 70 ADIDHN O=C(CNC1CC1)NCCCC1CC1 159624862 486974384 /nfs/dbraw/zinc/97/43/84/486974384.db2.gz RSHHCLCERYTVOL-UHFFFAOYSA-N 0 3 196.294 1.045 20 70 ADIDHN CCCC(C)(C)NC(=O)CNC1CC1 159618482 486975353 /nfs/dbraw/zinc/97/53/53/486975353.db2.gz RDSUZFUSSGPLLN-UHFFFAOYSA-N 0 3 198.310 1.433 20 70 ADIDHN CCOCCNCc1ccncc1C 160606141 486976100 /nfs/dbraw/zinc/97/61/00/486976100.db2.gz OANWEDNPFBTFFX-UHFFFAOYSA-N 0 3 194.278 1.516 20 70 ADIDHN COC[C@@H](C)NCc1ccncc1C 160599013 486976234 /nfs/dbraw/zinc/97/62/34/486976234.db2.gz URVPGRZHGLKRNJ-SNVBAGLBSA-N 0 3 194.278 1.515 20 70 ADIDHN CC[C@H](O)CNCc1ccncc1C 160605143 486976470 /nfs/dbraw/zinc/97/64/70/486976470.db2.gz MSSQGPOVADOKPB-NSHDSACASA-N 0 3 194.278 1.251 20 70 ADIDHN CC[C@@H](O)CNCc1ccncc1C 160605288 486976486 /nfs/dbraw/zinc/97/64/86/486976486.db2.gz MSSQGPOVADOKPB-LLVKDONJSA-N 0 3 194.278 1.251 20 70 ADIDHN Cc1cc(Cl)cc(CNCCO)c1 161146733 486978609 /nfs/dbraw/zinc/97/86/09/486978609.db2.gz FMNIGHUNRGWLKS-UHFFFAOYSA-N 0 3 199.681 1.730 20 70 ADIDHN CCc1cccc(CNCCO)c1 218247531 487028848 /nfs/dbraw/zinc/02/88/48/487028848.db2.gz VCGIVMXOKJPXDC-UHFFFAOYSA-N 0 3 179.263 1.331 20 70 ADIDHN CCn1nccc1CNCC1CC1 160641037 582700997 /nfs/dbraw/zinc/70/09/97/582700997.db2.gz PHXRYQHBUVHTMC-UHFFFAOYSA-N 0 3 179.267 1.403 20 70 ADIDHN CC[C@H](C)N1CCc2ncncc2C1 217806963 583490712 /nfs/dbraw/zinc/49/07/12/583490712.db2.gz GJKCKIXVDAEFDK-VIFPVBQESA-N 0 3 191.278 1.633 20 70 ADIDHN CC[C@@H](C)N1CCc2ncncc2C1 217806870 583490742 /nfs/dbraw/zinc/49/07/42/583490742.db2.gz GJKCKIXVDAEFDK-SECBINFHSA-N 0 3 191.278 1.633 20 70 ADIDHN Cc1ccnc(N(C)CCN(C)C)c1 217489632 490067644 /nfs/dbraw/zinc/06/76/44/490067644.db2.gz NQSOAVVLJCNGBX-UHFFFAOYSA-N 0 3 193.294 1.388 20 70 ADIDHN CC(C)N(CC(=O)N(C)C)C(C)C 218709750 490069933 /nfs/dbraw/zinc/06/99/33/490069933.db2.gz PKRNLENTUWLIAK-UHFFFAOYSA-N 0 3 186.299 1.193 20 70 ADIDHN COCCCCCNCc1ncc[nH]1 218240715 344410659 /nfs/dbraw/zinc/41/06/59/344410659.db2.gz PGKVFBCKIIUIQV-UHFFFAOYSA-N 0 3 197.282 1.316 20 70 ADIDHN CCN(C)[C@H](CO)c1ccccc1 218378550 344412095 /nfs/dbraw/zinc/41/20/95/344412095.db2.gz RXSBYOBZUQNNPD-LLVKDONJSA-N 0 3 179.263 1.672 20 70 ADIDHN CCn1nccc1CNCCSC 160203461 344159653 /nfs/dbraw/zinc/15/96/53/344159653.db2.gz GPBGOHOUIDPWBE-UHFFFAOYSA-N 0 3 199.323 1.356 20 70 ADIDHN Cc1ccc(CNCCO)c(F)c1 161149333 344186138 /nfs/dbraw/zinc/18/61/38/344186138.db2.gz RCZMYXURODBFAI-UHFFFAOYSA-N 0 3 183.226 1.216 20 70 ADIDHN COCCN(CCO)[C@H]1C=CCCC1 161200755 344186733 /nfs/dbraw/zinc/18/67/33/344186733.db2.gz JKKVUGVBWCXZRA-NSHDSACASA-N 0 3 199.294 1.036 20 70 ADIDHN COCCN(CCO)[C@@H]1C=CCCC1 161200875 344186791 /nfs/dbraw/zinc/18/67/91/344186791.db2.gz JKKVUGVBWCXZRA-LLVKDONJSA-N 0 3 199.294 1.036 20 70 ADIDHN CN(Cc1cnc(N)s1)C1CCC1 161283565 344188669 /nfs/dbraw/zinc/18/86/69/344188669.db2.gz ZPVGHZVNLQNIEW-UHFFFAOYSA-N 0 3 197.307 1.710 20 70 ADIDHN CC(C)CN1CCO[C@@H]2CCC[C@@H]21 217511746 344402149 /nfs/dbraw/zinc/40/21/49/344402149.db2.gz KZOQPZSCTLHBBY-WDEREUQCSA-N 0 3 183.295 1.896 20 70 ADIDHN CC(C)CN1CCO[C@H]2CCC[C@@H]21 217511658 344402278 /nfs/dbraw/zinc/40/22/78/344402278.db2.gz KZOQPZSCTLHBBY-QWRGUYRKSA-N 0 3 183.295 1.896 20 70 ADIDHN CCCN1CC[C@@](C)(F)C1 217530558 344402863 /nfs/dbraw/zinc/40/28/63/344402863.db2.gz IWEATJMOUFHBJM-MRVPVSSYSA-N 0 3 145.221 1.830 20 70 ADIDHN CCCN1CC[C@](C)(F)C1 217530644 344402956 /nfs/dbraw/zinc/40/29/56/344402956.db2.gz IWEATJMOUFHBJM-QMMMGPOBSA-N 0 3 145.221 1.830 20 70 ADIDHN CCN1CCOC2(CCCC2)C1 217694755 344405095 /nfs/dbraw/zinc/40/50/95/344405095.db2.gz HRDUMDPLCYVUMS-UHFFFAOYSA-N 0 3 169.268 1.651 20 70 ADIDHN CCCCN1C[C@H](C)OC[C@@H]1C 218669421 344414731 /nfs/dbraw/zinc/41/47/31/344414731.db2.gz BRYLIXFBAVZYCU-UWVGGRQHSA-N 0 3 171.284 1.896 20 70 ADIDHN COc1cccnc1NCCN(C)C 160192060 351756011 /nfs/dbraw/zinc/75/60/11/351756011.db2.gz VXNAKLUCUNNBTM-UHFFFAOYSA-N 0 3 195.266 1.064 20 70 ADIDHN COC[C@H](C)NCc1ccncc1C 160598889 351757460 /nfs/dbraw/zinc/75/74/60/351757460.db2.gz URVPGRZHGLKRNJ-JTQLQIEISA-N 0 3 194.278 1.515 20 70 ADIDHN