smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CNC[C@H]2O[C@H](Cc3cc(-c4cccc(O)c4)on3)CC[C@@H]2O)cc1 ZINC000077263210 291240372 /nfs/dbraw/zinc/24/03/72/291240372.db2.gz TUNROAWDFHGNOT-WPFOTENUSA-N 0 3 424.497 3.297 10 0 biogenic HGAEHN COc1cccc(CNCCCSc2nnnn2C)c1OCc1ccc(C)cc1 ZINC000020874023 558418358 /nfs/dbraw/zinc/41/83/58/558418358.db2.gz IPPLUEOPQQNLFW-UHFFFAOYSA-N 0 3 413.547 3.378 10 0 HGAEHN COc1ccc(CNCc2ccncc2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000012298767 568463193 /nfs/dbraw/zinc/46/31/93/568463193.db2.gz BPACBUXOCZRRLS-HSZRJFAPSA-N 0 3 421.541 3.252 10 0 HGAEHN COc1ccc(CNCc2ccncc2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000012298766 568463237 /nfs/dbraw/zinc/46/32/37/568463237.db2.gz BPACBUXOCZRRLS-QHCPKHFHSA-N 0 3 421.541 3.252 10 0 HGAEHN CCN1CCC[C@@H]1CNC(=O)c1c(N2CCCC2=O)c2cc(F)ccc2n1CC ZINC000015681856 568968273 /nfs/dbraw/zinc/96/82/73/568968273.db2.gz VMIOMQNEUJMOSN-MRXNPFEDSA-N 0 3 400.498 3.141 10 0 HGAEHN CC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccccc2S[C@H]1c1ccc(O)cc1 ZINC000013650942 558558089 /nfs/dbraw/zinc/55/80/89/558558089.db2.gz ALISTFINEQANJP-UXHICEINSA-N 0 3 400.500 3.066 10 0 in-vitro HGAEHN COc1ccc(CN2C(=O)N(C)C3(CCN(CCc4ccccc4)CC3)C2=O)cc1 ZINC000014740608 558666658 /nfs/dbraw/zinc/66/66/58/558666658.db2.gz VWKIEKIXRKBIIM-UHFFFAOYSA-N 0 3 407.514 3.167 10 0 HGAEHN COc1ccccc1N1CCN([C@H]2CCCN(Cc3cc(CC(C)C)n[nH]3)C2)CC1 ZINC000020363394 568601113 /nfs/dbraw/zinc/60/11/13/568601113.db2.gz CFIWRKHRFHKQCF-QFIPXVFZSA-N 0 3 411.594 3.403 10 0 HGAEHN COc1ccccc1N1CCN([C@H]2CCCN(Cc3cc(CC(C)C)[nH]n3)C2)CC1 ZINC000020363394 568601114 /nfs/dbraw/zinc/60/11/14/568601114.db2.gz CFIWRKHRFHKQCF-QFIPXVFZSA-N 0 3 411.594 3.403 10 0 HGAEHN COc1ccc(CN2CCC[C@@H](n3cc(C(=O)NC4CCCC4)nn3)C2)c(C)c1C ZINC000020542000 524027960 /nfs/dbraw/zinc/02/79/60/524027960.db2.gz KAFRYKKTZHHXQF-HXUWFJFHSA-N 0 3 411.550 3.413 10 0 HGAEHN COCCCN(Cc1ccc(OC)c(OC)c1)C[C@@H](O)COc1ccccc1C ZINC000036095928 569090002 /nfs/dbraw/zinc/09/00/02/569090002.db2.gz GRPPLFFOXGENKZ-HXUWFJFHSA-N 0 3 403.519 3.291 10 0 HGAEHN Cc1ccc(C)c(CN(CCN2CCOCC2)C[C@H](O)COc2ccccc2C)c1 ZINC000036103815 569092399 /nfs/dbraw/zinc/09/23/99/569092399.db2.gz PWULIEWOMVRGHI-DEOSSOPVSA-N 0 3 412.574 3.186 10 0 HGAEHN CC(=O)Oc1c(C)cc(OC[C@@H](O)CN[C@@H](C)COc2ccccc2)c(C)c1C ZINC000048533618 569358403 /nfs/dbraw/zinc/35/84/03/569358403.db2.gz GZQYXLXLUVSHSX-JXFKEZNVSA-N 0 3 401.503 3.334 10 0 HGAEHN O=C(N[C@@H]1CCCN(C2Cc3ccccc3C2)C1)c1cccc(N2CCCC2=O)c1 ZINC000012197734 558350234 /nfs/dbraw/zinc/35/02/34/558350234.db2.gz AUJMYIALFBUAQU-OAQYLSRUSA-N 0 3 403.526 3.175 10 0 HGAEHN COc1cccc(CCCN2CCC(OC)(c3nc(-c4cnccn4)no3)CC2)c1 ZINC000225839405 568782938 /nfs/dbraw/zinc/78/29/38/568782938.db2.gz YPSXHMSTCUDBAA-UHFFFAOYSA-N 0 3 409.490 3.106 10 0 HGAEHN CCCCN(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000169774711 569172113 /nfs/dbraw/zinc/17/21/13/569172113.db2.gz ZWIKNYLSGHOILV-PKTZIBPZSA-N 0 3 405.542 3.372 10 0 HGAEHN CC(C)N(C)c1cnn([C@@H]2CCCN(Cc3ccc(-n4cccn4)cc3)C2)c(=O)c1 ZINC000328605657 569418136 /nfs/dbraw/zinc/41/81/36/569418136.db2.gz ONUIADFOROLHDL-OAQYLSRUSA-N 0 3 406.534 3.111 10 0 HGAEHN CCCCN(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000004597960 558833997 /nfs/dbraw/zinc/83/39/97/558833997.db2.gz ZWIKNYLSGHOILV-DHIUTWEWSA-N 0 3 405.542 3.372 10 0 HGAEHN COC1CCN(Cc2ccc(OC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1 ZINC000019146889 568862240 /nfs/dbraw/zinc/86/22/40/568862240.db2.gz BAIHGOMIWUQWGU-HSZRJFAPSA-N 0 3 410.558 3.095 10 0 HGAEHN CCC(=O)N1c2ccc(S(=O)(=O)NCCCN3C[C@H](C)C[C@H](C)C3)cc2C[C@@H]1C ZINC000006730323 569102889 /nfs/dbraw/zinc/10/28/89/569102889.db2.gz RGDVRTYGKWNFCT-KSZLIROESA-N 0 3 421.607 3.021 10 0 HGAEHN O=C(N[C@H]1CCCN(C2Cc3ccccc3C2)C1)c1cccc(N2CCCC2=O)c1 ZINC000012197739 558350308 /nfs/dbraw/zinc/35/03/08/558350308.db2.gz AUJMYIALFBUAQU-NRFANRHFSA-N 0 3 403.526 3.175 10 0 HGAEHN Cc1ccnc(N2CCC[C@@H](C(=O)NCCN3CCC(Cc4ccccc4)CC3)C2)n1 ZINC000035454324 558792057 /nfs/dbraw/zinc/79/20/57/558792057.db2.gz XSGUABLFZQWVIN-HSZRJFAPSA-N 0 3 421.589 3.072 10 0 HGAEHN CCOC(=O)CNC(=S)N1CCN(Cc2ccc(C)cc2)C2(CCCCC2)C1 ZINC000020665376 568639482 /nfs/dbraw/zinc/63/94/82/568639482.db2.gz UJEOYVBHYDNMRY-UHFFFAOYSA-N 0 3 403.592 3.253 10 0 HGAEHN COc1ccc(OC[C@H](O)CN(Cc2cccc(OC)c2)C[C@@H]2CCCO2)cc1 ZINC000036100284 569091319 /nfs/dbraw/zinc/09/13/19/569091319.db2.gz HWRHVVKGPJBHOZ-XXBNENTESA-N 0 3 401.503 3.125 10 0 HGAEHN CCN(Cc1ccncc1)[C@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1 ZINC000011664926 558268407 /nfs/dbraw/zinc/26/84/07/558268407.db2.gz YVOQEIXVSBJTHA-QFIPXVFZSA-N 0 3 406.530 3.335 10 0 HGAEHN CCCCN(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000169774713 569172152 /nfs/dbraw/zinc/17/21/52/569172152.db2.gz ZWIKNYLSGHOILV-GOTSBHOMSA-N 0 3 405.542 3.372 10 0 HGAEHN CC(=O)Oc1c(C)cc(OC[C@H](O)CN[C@@H](C)COc2ccccc2)c(C)c1C ZINC000048533616 569358470 /nfs/dbraw/zinc/35/84/70/569358470.db2.gz GZQYXLXLUVSHSX-OXJNMPFZSA-N 0 3 401.503 3.334 10 0 HGAEHN CC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccc2)c2ccccc2O3)CC1 ZINC000096111786 291231770 /nfs/dbraw/zinc/23/17/70/291231770.db2.gz WENUQGKIXCUIHB-GMAHTHKFSA-N 0 3 419.525 3.066 10 0 biogenic HGAEHN CC1(C)C[C@H](NCc2ccc(CO)o2)[C@@]2(CCC(=O)NC3CC3)CC[C@](C)(O)C[C@@H]12 ZINC000012531679 291233568 /nfs/dbraw/zinc/23/35/68/291233568.db2.gz LGSIMNUQSIDOTL-TZYAJKAJSA-N 0 3 418.578 3.256 10 0 biogenic HGAEHN c1ccc(-n2nnnc2SCCNCc2cccc(Oc3ncccn3)c2)cc1 ZINC000013731667 558586837 /nfs/dbraw/zinc/58/68/37/558586837.db2.gz JQEQJGYKTCTXTF-UHFFFAOYSA-N 0 3 405.487 3.127 10 0 HGAEHN Cc1ccnc(N2CCC[C@H](C(=O)NCCN3CCC(Cc4ccccc4)CC3)C2)n1 ZINC000035454321 558792041 /nfs/dbraw/zinc/79/20/41/558792041.db2.gz XSGUABLFZQWVIN-QHCPKHFHSA-N 0 3 421.589 3.072 10 0 HGAEHN COc1cc(CNCCOCCO)cc(Br)c1OCc1ccc(C)cc1 ZINC000010436322 568416362 /nfs/dbraw/zinc/41/63/62/568416362.db2.gz RHJYTBSUFNNYNP-UHFFFAOYSA-N 0 3 424.335 3.444 10 0 HGAEHN CCN1CCN(CCCNC(=O)c2cc3occc3c(Nc3ccccc3)n2)CC1 ZINC000085651212 569005891 /nfs/dbraw/zinc/00/58/91/569005891.db2.gz KBARYWVXRUQVCQ-UHFFFAOYSA-N 0 3 407.518 3.329 10 0 HGAEHN CC(C)N(C)c1cnn([C@H]2CCCN(Cc3ccc(-n4cccn4)cc3)C2)c(=O)c1 ZINC000328605656 569418116 /nfs/dbraw/zinc/41/81/16/569418116.db2.gz ONUIADFOROLHDL-NRFANRHFSA-N 0 3 406.534 3.111 10 0 HGAEHN COCCN1C(=O)C[C@@H](CNCc2cnc(C3CC3)s2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328606618 569418503 /nfs/dbraw/zinc/41/85/03/569418503.db2.gz SDZHKLWLYOJYJE-OXJNMPFZSA-N 0 3 417.579 3.124 10 0 HGAEHN Cc1c(C(=O)NCc2ccc(CN3CCCCCC3)o2)sc2[nH]cnc(=O)c12 ZINC000033073406 558867380 /nfs/dbraw/zinc/86/73/80/558867380.db2.gz NBQQLMCYZYZRIO-UHFFFAOYSA-N 0 3 400.504 3.192 10 0 HGAEHN COc1ccccc1N1CCN([C@@H]2CCCN(Cc3cc(CC(C)C)n[nH]3)C2)CC1 ZINC000020363392 568601050 /nfs/dbraw/zinc/60/10/50/568601050.db2.gz CFIWRKHRFHKQCF-JOCHJYFZSA-N 0 3 411.594 3.403 10 0 HGAEHN COc1ccccc1N1CCN([C@@H]2CCCN(Cc3cc(CC(C)C)[nH]n3)C2)CC1 ZINC000020363392 568601052 /nfs/dbraw/zinc/60/10/52/568601052.db2.gz CFIWRKHRFHKQCF-JOCHJYFZSA-N 0 3 411.594 3.403 10 0 HGAEHN CC(=O)Oc1c(C)cc(OC[C@H](O)CN[C@H](C)COc2ccccc2)c(C)c1C ZINC000048533621 569358430 /nfs/dbraw/zinc/35/84/30/569358430.db2.gz GZQYXLXLUVSHSX-OXQOHEQNSA-N 0 3 401.503 3.334 10 0 HGAEHN CC[C@@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-n2nnc3cccnc32)cc1 ZINC000064896434 569363736 /nfs/dbraw/zinc/36/37/36/569363736.db2.gz BWYYRWSIFBXVQG-FQEVSTJZSA-N 0 3 414.513 3.456 10 0 HGAEHN COCCN1C(=O)C[C@@H](CNCc2ccccc2Cl)[C@@H]1c1cnn(C(C)C)c1 ZINC000328606991 569418710 /nfs/dbraw/zinc/41/87/10/569418710.db2.gz UMBVAMHLPWJNGT-LAUBAEHRSA-N 0 3 404.942 3.443 10 0 HGAEHN CCNC(=O)[C@@H]1C[C@@H](NCc2ccc(F)cc2F)CN1Cc1ccccc1Cl ZINC000032577667 521744767 /nfs/dbraw/zinc/74/47/67/521744767.db2.gz NGPYNAQWFXUODB-XLIONFOSSA-N 0 3 407.892 3.487 10 0 HGAEHN COc1ccc(C(=O)Cn2c3ccccc3n(CCN3CCCCC3)c2=N)cc1OC ZINC000032600511 523595805 /nfs/dbraw/zinc/59/58/05/523595805.db2.gz GYXYIPBPNASSHB-UHFFFAOYSA-N 0 3 422.529 3.308 10 0 HGAEHN CCC(=O)N1c2ccc(S(=O)(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)cc2C[C@H]1C ZINC000020209183 569017592 /nfs/dbraw/zinc/01/75/92/569017592.db2.gz RGDVRTYGKWNFCT-KZNAEPCWSA-N 0 3 421.607 3.021 10 0 HGAEHN CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)C(C)(C)C)cnc1N1CCNCC1 ZINC000065025400 569156339 /nfs/dbraw/zinc/15/63/39/569156339.db2.gz CEJKWNRGDAYELG-UHFFFAOYSA-N 0 3 423.561 3.138 10 0 HGAEHN CCN(CC)CCn1c2ccccc2n(CC(=O)c2ccc(OC)c(OC)c2)c1=N ZINC000032600733 520713796 /nfs/dbraw/zinc/71/37/96/520713796.db2.gz HLAKLPMUBDJDAV-UHFFFAOYSA-N 0 3 410.518 3.164 10 0 HGAEHN CCC(=O)N1c2ccc(S(=O)(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)cc2C[C@@H]1C ZINC000020209179 521167161 /nfs/dbraw/zinc/16/71/61/521167161.db2.gz RGDVRTYGKWNFCT-KURKYZTESA-N 0 3 421.607 3.021 10 0 HGAEHN CCNC(=O)[C@@H]1C[C@H](NCc2ccc(F)c(F)c2)CN1Cc1ccc(Cl)cc1 ZINC000032558288 521744920 /nfs/dbraw/zinc/74/49/20/521744920.db2.gz FRVNGSVCEUBCFM-PXNSSMCTSA-N 0 3 407.892 3.487 10 0 HGAEHN O[C@@H](CN1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1)c1c(F)cccc1F ZINC000328604633 569417601 /nfs/dbraw/zinc/41/76/01/569417601.db2.gz KMBVYRSSOAGOJA-FXCLAUTBSA-N 0 3 412.440 3.497 10 0 HGAEHN COc1ccc(CNCCSc2nnnn2-c2ccccc2)cc1Br ZINC000020927724 558423889 /nfs/dbraw/zinc/42/38/89/558423889.db2.gz DMNUAHLNYSAHMT-UHFFFAOYSA-N 0 3 420.336 3.315 10 0 HGAEHN COc1c(C)cc(CN2CCC(OC)(c3nc(-c4cnccn4)no3)CC2)cc1C ZINC000225839464 568782917 /nfs/dbraw/zinc/78/29/17/568782917.db2.gz MBVJJPPHVFKCLU-UHFFFAOYSA-N 0 3 409.490 3.290 10 0 HGAEHN CN1CCN(C[C@@H](CO)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1 ZINC000536953726 569064427 /nfs/dbraw/zinc/06/44/27/569064427.db2.gz LPIVVHXERSMXMC-SANMLTNESA-N 0 3 415.581 3.176 10 0 HGAEHN C[C@H]1/C(=C/C(=O)OCCN(C)C)CC[C@H]2[C@H]1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@@]12C ZINC000016343400 291241873 /nfs/dbraw/zinc/24/18/73/291241873.db2.gz JKPVSFQJGXEMSU-CHEGSHICSA-N 0 3 407.595 3.248 10 0 biogenic,in-vitro HGAEHN O=S(=O)([N-]c1ccc(N2CCC([NH2+]C[C@@H]3CCCO3)CC2)cc1)c1ccccc1 ZINC000012246659 132357795 /nfs/dbraw/zinc/35/77/95/132357795.db2.gz RRMDNGMUXKMGFN-NRFANRHFSA-N 0 3 415.559 3.225 10 0 HGAEHN O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1 ZINC000019359343 560545468 /nfs/dbraw/zinc/54/54/68/560545468.db2.gz GHAMYXPEZSUOCU-PKTZIBPZSA-N 0 3 408.521 3.045 10 0 in-vitro HGAEHN O=S(=O)(N[C@@H]1CCCC[C@H]1N1CCN(C2CCCCC2)CC1)c1ccccc1 ZINC000020441650 560700682 /nfs/dbraw/zinc/70/06/82/560700682.db2.gz SWQJKINKTVELDM-FGZHOGPDSA-N 0 3 405.608 3.226 10 0 HGAEHN O=S(=O)(N[C@@H]1CCCC[C@@H]1N1CCN(C2CCCCC2)CC1)c1ccccc1 ZINC000020441642 560700701 /nfs/dbraw/zinc/70/07/01/560700701.db2.gz SWQJKINKTVELDM-YADHBBJMSA-N 0 3 405.608 3.226 10 0 HGAEHN Cc1ccc(-n2c(CC(=O)NCCN3CCCCCC3)c3[nH]cccc-3c2=O)cc1 ZINC000096386975 568743743 /nfs/dbraw/zinc/74/37/43/568743743.db2.gz GZMPMWPHDOKAHJ-NRFANRHFSA-N 0 3 406.530 3.474 10 0 HGAEHN CCN1CCC[C@H]1CNC(=O)c1c(N2CCCC2=O)c2cc(F)ccc2n1CC ZINC000015681857 568968285 /nfs/dbraw/zinc/96/82/85/568968285.db2.gz VMIOMQNEUJMOSN-INIZCTEOSA-N 0 3 400.498 3.141 10 0 HGAEHN Cc1ccc(C)c(CN(CCN2CCOCC2)C[C@@H](O)COc2ccccc2C)c1 ZINC000036103817 569092383 /nfs/dbraw/zinc/09/23/83/569092383.db2.gz PWULIEWOMVRGHI-XMMPIXPASA-N 0 3 412.574 3.186 10 0 HGAEHN CNC(=O)[C@@H]1C[C@H](NCc2c(OC)ccc3ccccc32)CN1Cc1ccccc1 ZINC000039552576 571133140 /nfs/dbraw/zinc/13/31/40/571133140.db2.gz CMFKBNBXFBXKKJ-REWPJTCUSA-N 0 3 403.526 3.327 10 0 HGAEHN C=C1C(NCCCN2C[C@H](C)C[C@@H](C)C2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000009286538 571245069 /nfs/dbraw/zinc/24/50/69/571245069.db2.gz LJFOSVWIILVOFO-HZPDHXFCSA-N 0 3 405.564 3.126 10 0 HGAEHN Cc1ccc(-n2cc(C3=CCN(CC(=O)NCCN4CCCCC4)CC3)cn2)cc1C ZINC000035403677 569035575 /nfs/dbraw/zinc/03/55/75/569035575.db2.gz GGZFMYBICBOPRY-UHFFFAOYSA-N 0 3 421.589 3.180 10 0 HGAEHN O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCCN(Cc2cccc3ccccc32)C1 ZINC000328603547 569417078 /nfs/dbraw/zinc/41/70/78/569417078.db2.gz GLCFFZGWHDCSIA-NRFANRHFSA-N 0 3 418.541 3.195 10 0 HGAEHN COc1ccc(OC[C@H](O)CN(Cc2cccc(OC)c2)C[C@H]2CCCO2)cc1 ZINC000245343199 571226035 /nfs/dbraw/zinc/22/60/35/571226035.db2.gz HWRHVVKGPJBHOZ-AUSIDOKSSA-N 0 3 401.503 3.125 10 0 HGAEHN O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(C2CCCCC2)CC1)c1ccccc1 ZINC000020441646 560700686 /nfs/dbraw/zinc/70/06/86/560700686.db2.gz SWQJKINKTVELDM-VXKWHMMOSA-N 0 3 405.608 3.226 10 0 HGAEHN CCCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC ZINC000020968233 568460862 /nfs/dbraw/zinc/46/08/62/568460862.db2.gz RSKFJRGVFLHCSB-UHFFFAOYSA-N 0 3 401.345 3.058 10 0 HGAEHN CCCCN(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000002456087 569409974 /nfs/dbraw/zinc/40/99/74/569409974.db2.gz ZWIKNYLSGHOILV-XZOQPEGZSA-N 0 3 405.542 3.372 10 0 HGAEHN COc1ccc(CN2CCC[C@H](n3cc(C(=O)NC4CCCC4)nn3)C2)c(C)c1C ZINC000020542004 524030062 /nfs/dbraw/zinc/03/00/62/524030062.db2.gz KAFRYKKTZHHXQF-FQEVSTJZSA-N 0 3 411.550 3.413 10 0 HGAEHN Cc1cc(Br)ccc1-c1ccc(CNCCSc2nnnn2C)o1 ZINC000020875929 558419114 /nfs/dbraw/zinc/41/91/14/558419114.db2.gz IKERXJYBPPHBLM-UHFFFAOYSA-N 0 3 408.325 3.423 10 0 HGAEHN CC(C)c1ccc(CN2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cc1 ZINC000583621930 560777388 /nfs/dbraw/zinc/77/73/88/560777388.db2.gz VFCOMTSSVOSJTB-OAQYLSRUSA-N 0 3 410.562 3.165 10 0 HGAEHN COc1cc(CNCCOCCO)cc(Br)c1OCc1ccccc1 ZINC000010435650 568416336 /nfs/dbraw/zinc/41/63/36/568416336.db2.gz HTLAWKABDZKLKA-UHFFFAOYSA-N 0 3 410.308 3.135 10 0 HGAEHN COCCCN(Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccccc1C ZINC000036095930 569090107 /nfs/dbraw/zinc/09/01/07/569090107.db2.gz GRPPLFFOXGENKZ-FQEVSTJZSA-N 0 3 403.519 3.291 10 0 HGAEHN CCC(=O)N1c2ccc(S(=O)(=O)NCCCN3C[C@H](C)C[C@H](C)C3)cc2C[C@H]1C ZINC000009676656 571279045 /nfs/dbraw/zinc/27/90/45/571279045.db2.gz RGDVRTYGKWNFCT-FGTMMUONSA-N 0 3 421.607 3.021 10 0 HGAEHN CCC(CC)CN1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1 ZINC000011840449 132351336 /nfs/dbraw/zinc/35/13/36/132351336.db2.gz KXDHOIXRXCBJKE-UHFFFAOYSA-N 0 3 409.578 3.429 10 0 HGAEHN COCc1ccc(CN2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3)C2)o1 ZINC000020538211 522972309 /nfs/dbraw/zinc/97/23/09/522972309.db2.gz VNSUITFGNNSJNZ-IBGZPJMESA-N 0 3 400.519 3.466 10 0 HGAEHN Cc1oc(-c2ccccc2C)nc1CN1CCC[C@@H](C(=O)NCCN2CCCC2)C1 ZINC000005055847 559237667 /nfs/dbraw/zinc/23/76/67/559237667.db2.gz SVZLCCIFTAEOCZ-HXUWFJFHSA-N 0 3 410.562 3.382 10 0 HGAEHN O=S(=O)(N[C@H]1CCCC[C@H]1N1CCN(C2CCCCC2)CC1)c1ccccc1 ZINC000020441654 560700690 /nfs/dbraw/zinc/70/06/90/560700690.db2.gz SWQJKINKTVELDM-FCHUYYIVSA-N 0 3 405.608 3.226 10 0 HGAEHN Cc1ccc(CN(CCN2CCOCC2)C[C@@H](O)COc2ccccc2C)c(C)c1 ZINC000036098875 569091055 /nfs/dbraw/zinc/09/10/55/569091055.db2.gz WTFTWRJUFYVIMY-XMMPIXPASA-N 0 3 412.574 3.186 10 0 HGAEHN CC(=O)Oc1c(C)cc(OC[C@@H](O)CN[C@H](C)COc2ccccc2)c(C)c1C ZINC000048533624 569358462 /nfs/dbraw/zinc/35/84/62/569358462.db2.gz GZQYXLXLUVSHSX-UZLBHIALSA-N 0 3 401.503 3.334 10 0 HGAEHN NC1=C(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C(=O)CN1CCN1CCCC1 ZINC000035932241 571317021 /nfs/dbraw/zinc/31/70/21/571317021.db2.gz QGRHCCSTFAUKSS-UHFFFAOYSA-N 0 3 422.476 3.437 10 0 HGAEHN CCN(Cc1ccncc1)[C@@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1 ZINC000011664925 558268391 /nfs/dbraw/zinc/26/83/91/558268391.db2.gz YVOQEIXVSBJTHA-JOCHJYFZSA-N 0 3 406.530 3.335 10 0 HGAEHN Cc1cc(-c2ccc(CNCCSc3nnnn3C)o2)ccc1Br ZINC000020875797 558419191 /nfs/dbraw/zinc/41/91/91/558419191.db2.gz JYSZMZDQKWQVMR-UHFFFAOYSA-N 0 3 408.325 3.423 10 0 HGAEHN COc1cccc(CNCCN2CCOCC2)c1OCc1ccc(F)cc1Cl ZINC000020876249 558419330 /nfs/dbraw/zinc/41/93/30/558419330.db2.gz ZCFISFXWPHNATN-UHFFFAOYSA-N 0 3 408.901 3.489 10 0 HGAEHN CC(C)c1ccc(CN2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cc1 ZINC000583621929 560777395 /nfs/dbraw/zinc/77/73/95/560777395.db2.gz VFCOMTSSVOSJTB-NRFANRHFSA-N 0 3 410.562 3.165 10 0 HGAEHN COc1ccc(OC[C@@H](O)CN(Cc2cccc(OC)c2)C[C@@H]2CCCO2)cc1 ZINC000036100285 569091401 /nfs/dbraw/zinc/09/14/01/569091401.db2.gz HWRHVVKGPJBHOZ-CVDCTZTESA-N 0 3 401.503 3.125 10 0 HGAEHN COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCCN1CCCCCC1 ZINC000007005443 569198557 /nfs/dbraw/zinc/19/85/57/569198557.db2.gz MHVPQMIRIAYEHZ-UHFFFAOYSA-N 0 3 407.536 3.203 10 0 HGAEHN CN1CCN(C[C@H](CO)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1 ZINC000675058558 569258663 /nfs/dbraw/zinc/25/86/63/569258663.db2.gz LPIVVHXERSMXMC-AREMUKBSSA-N 0 3 415.581 3.176 10 0 HGAEHN COc1c(Br)cc(Br)cc1CNCCCN1CCCC1=O ZINC000013727826 558585193 /nfs/dbraw/zinc/58/51/93/558585193.db2.gz LFFXTKDOKCGDLB-UHFFFAOYSA-N 0 3 420.145 3.322 10 0 HGAEHN O=S(=O)([N-]c1ccc(N2CCC([NH2+]C[C@H]3CCCO3)CC2)cc1)c1ccccc1 ZINC000012246660 132357814 /nfs/dbraw/zinc/35/78/14/132357814.db2.gz RRMDNGMUXKMGFN-OAQYLSRUSA-N 0 3 415.559 3.225 10 0 HGAEHN COCc1ccc(CN2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3)C2)o1 ZINC000020538209 522971466 /nfs/dbraw/zinc/97/14/66/522971466.db2.gz VNSUITFGNNSJNZ-LJQANCHMSA-N 0 3 400.519 3.466 10 0 HGAEHN O[C@H](CN1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1)c1c(F)cccc1F ZINC000328604634 569417747 /nfs/dbraw/zinc/41/77/47/569417747.db2.gz KMBVYRSSOAGOJA-YBOAYWMSSA-N 0 3 412.440 3.497 10 0 HGAEHN C=C1C(NCCCN2C[C@H](C)C[C@H](C)C2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000009286536 571245073 /nfs/dbraw/zinc/24/50/73/571245073.db2.gz LJFOSVWIILVOFO-IYBDPMFKSA-N 0 3 405.564 3.126 10 0 HGAEHN CCN1CCN(CCCCNC(=O)c2cc3c(s2)c2ccccc2oc3=O)CC1 ZINC000020104804 568588206 /nfs/dbraw/zinc/58/82/06/568588206.db2.gz BQFUXMYENMPOIW-UHFFFAOYSA-N 0 3 413.543 3.155 10 0 HGAEHN CC(C)NC(=O)[C@@H]1C[C@@H](NCc2cccnc2)CN1Cc1ccc2ccccc2c1 ZINC000045291038 519714998 /nfs/dbraw/zinc/71/49/98/519714998.db2.gz JWMYDAYZOBYZFN-RPWUZVMVSA-N 0 3 402.542 3.492 10 0 HGAEHN Cc1cnc(CNC(=O)C2(N(C)CCc3ccccc3)Cc3ccccc3C2)cn1 ZINC000012316038 558379406 /nfs/dbraw/zinc/37/94/06/558379406.db2.gz HEMMGOHNZXCIRS-UHFFFAOYSA-N 0 3 400.526 3.113 10 0 HGAEHN CCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(C)cc1 ZINC000020874344 558418680 /nfs/dbraw/zinc/41/86/80/558418680.db2.gz VSOGYKOVCZEFLT-UHFFFAOYSA-N 0 3 413.547 3.378 10 0 HGAEHN Cn1nc(C(=O)NC2CCN(Cc3ccccc3)CC2)c2c1-c1ccccc1OC2 ZINC000015674283 568962804 /nfs/dbraw/zinc/96/28/04/568962804.db2.gz NPHGAIJZIMKDFW-UHFFFAOYSA-N 0 3 402.498 3.374 10 0 HGAEHN CCOC[C@@H](O)CN(CCc1nc(-c2cccc(OC)c2)no1)Cc1ccccc1 ZINC000036154778 569101014 /nfs/dbraw/zinc/10/10/14/569101014.db2.gz AHZDOVODTGFXRJ-FQEVSTJZSA-N 0 3 411.502 3.187 10 0 HGAEHN CN(C)CCNc1nc2nn(Cc3ccccc3)c(N)c2c(-c2cccc(F)c2)n1 ZINC000037361092 569283613 /nfs/dbraw/zinc/28/36/13/569283613.db2.gz TYSDLQMCWHTHNW-UHFFFAOYSA-N 0 3 405.481 3.236 10 0 HGAEHN O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCCN(Cc2cccc3ccccc32)C1 ZINC000328603548 569417066 /nfs/dbraw/zinc/41/70/66/569417066.db2.gz GLCFFZGWHDCSIA-OAQYLSRUSA-N 0 3 418.541 3.195 10 0 HGAEHN Cc1ccc(CN(CCN2CCOCC2)C[C@H](O)COc2ccccc2C)c(C)c1 ZINC000036098873 569090983 /nfs/dbraw/zinc/09/09/83/569090983.db2.gz WTFTWRJUFYVIMY-DEOSSOPVSA-N 0 3 412.574 3.186 10 0 HGAEHN CCOC[C@H](O)CN(CCc1nc(-c2cccc(OC)c2)no1)Cc1ccccc1 ZINC000036154775 569100954 /nfs/dbraw/zinc/10/09/54/569100954.db2.gz AHZDOVODTGFXRJ-HXUWFJFHSA-N 0 3 411.502 3.187 10 0 HGAEHN O=C(c1cccc2[nH]cc(CN3CCSCC3)c21)N1CCN(C2CCCC2)CC1 ZINC000065135861 569184118 /nfs/dbraw/zinc/18/41/18/569184118.db2.gz VPLOYPRPTQMBDC-UHFFFAOYSA-N 0 3 412.603 3.417 10 0 HGAEHN COc1ccc(OC[C@@H](O)CN(Cc2cccc(OC)c2)C[C@H]2CCCO2)cc1 ZINC000245343200 571226049 /nfs/dbraw/zinc/22/60/49/571226049.db2.gz HWRHVVKGPJBHOZ-WMZHIEFXSA-N 0 3 401.503 3.125 10 0 HGAEHN c1ccc2c(c1)CCN(C1CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC1)C2 ZINC000012430336 558405043 /nfs/dbraw/zinc/40/50/43/558405043.db2.gz BZPZMJHUKWUGGN-UHFFFAOYSA-N 0 3 418.497 3.488 10 0 HGAEHN CC1CCN(C(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCOCC2)CC1 ZINC000014988492 558693574 /nfs/dbraw/zinc/69/35/74/558693574.db2.gz LNPRORXQXDXQHR-BJKOFHAPSA-N 0 3 413.606 3.248 10 0 HGAEHN Cc1nc(C(=O)NCCCN2CCCc3ccccc32)c(C)n1C1CCN(C)CC1 ZINC000065257292 558728289 /nfs/dbraw/zinc/72/82/89/558728289.db2.gz BIBLSZKOOZNVIZ-UHFFFAOYSA-N 0 3 409.578 3.339 10 0 HGAEHN Cc1oc(-c2ccccc2C)nc1CN1CCC[C@H](C(=O)NCCN2CCCC2)C1 ZINC000005055839 559237685 /nfs/dbraw/zinc/23/76/85/559237685.db2.gz SVZLCCIFTAEOCZ-FQEVSTJZSA-N 0 3 410.562 3.382 10 0 HGAEHN Cc1ccc(-n2c(CC(=O)NCCN3CCCCCC3)c3[nH]cccc-3c2=O)cc1 ZINC000096386974 568743685 /nfs/dbraw/zinc/74/36/85/568743685.db2.gz GZMPMWPHDOKAHJ-OAQYLSRUSA-N 0 3 406.530 3.474 10 0 HGAEHN COC1CCN(Cc2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)CC1 ZINC000019146885 568862186 /nfs/dbraw/zinc/86/21/86/568862186.db2.gz BAIHGOMIWUQWGU-QHCPKHFHSA-N 0 3 410.558 3.095 10 0 HGAEHN CCCCN1CCN(C(=O)c2cccc(-c3ccc(N4CCN(C)CC4)nc3)c2)CC1 ZINC000064757238 569090117 /nfs/dbraw/zinc/09/01/17/569090117.db2.gz UZSNCPWGTPOXAC-UHFFFAOYSA-N 0 3 421.589 3.058 10 0 HGAEHN CC[C@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-n2nnc3cccnc32)cc1 ZINC000064896435 569363751 /nfs/dbraw/zinc/36/37/51/569363751.db2.gz BWYYRWSIFBXVQG-HXUWFJFHSA-N 0 3 414.513 3.456 10 0 HGAEHN CCCOc1c(Br)cc(CNCCOCCO)cc1Br ZINC000020926972 558423897 /nfs/dbraw/zinc/42/38/97/558423897.db2.gz RGFNWAJMDLRWSB-UHFFFAOYSA-N 0 3 411.134 3.099 10 0 HGAEHN CCCOc1c(CNCCCN2CCOCC2)cc(Br)cc1OC ZINC000020968373 558425265 /nfs/dbraw/zinc/42/52/65/558425265.db2.gz HCJNJHJGYIBHNU-UHFFFAOYSA-N 0 3 401.345 3.058 10 0 HGAEHN CCOc1cccc(CNCCSc2nnnn2C)c1OCc1ccccc1F ZINC000013729965 558586057 /nfs/dbraw/zinc/58/60/57/558586057.db2.gz DGWAMJNOLDOFQJ-UHFFFAOYSA-N 0 3 417.510 3.209 10 0 HGAEHN CN(C)CCNC(=O)c1coc(CN(Cc2ccccc2)Cc2ccccc2F)n1 ZINC000036073076 569086363 /nfs/dbraw/zinc/08/63/63/569086363.db2.gz PHOBFOYMBDFGBU-UHFFFAOYSA-N 0 3 410.493 3.308 10 0 HGAEHN