smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N2CCN(CC(=O)NCc3ccc(N(C)C)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000012819336 132367607 /nfs/dbraw/zinc/36/76/07/132367607.db2.gz VBTVYCMFMVNWKO-UHFFFAOYSA-N 1 2 410.566 2.413 50 10 HECALO COc1ccc2c3c(n(N4CC[NH+](C)CC4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405297 568492665 /nfs/dbraw/zinc/49/26/65/568492665.db2.gz YQEARBSDJYOSDN-UHFFFAOYSA-N 1 2 405.454 2.114 50 10 HECALO COC(=O)C1=CN(C2CC2)c2cc(N3CC[NH+](C(C)C)CC3)c(F)cc2S1(=O)=O ZINC000033140734 132777299 /nfs/dbraw/zinc/77/72/99/132777299.db2.gz CISYBHKBSZDMSG-UHFFFAOYSA-N 1 2 423.510 2.127 50 10 HECALO O=C(CCN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)NCCc1c[nH+]c[nH]1 ZINC000005208986 560538748 /nfs/dbraw/zinc/53/87/48/560538748.db2.gz JTPCAHYGVWLYDN-DHDCSXOGSA-N 1 2 404.492 2.499 50 10 HECALO O=C(CCN1C(=O)C(=Cc2ccc(F)cc2)SC1=S)NCCc1c[nH]c[nH+]1 ZINC000005208986 560538750 /nfs/dbraw/zinc/53/87/50/560538750.db2.gz JTPCAHYGVWLYDN-DHDCSXOGSA-N 1 2 404.492 2.499 50 10 HECALO O=c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccc(O)c(O)c2o1 ZINC000019370031 569124407 /nfs/dbraw/zinc/12/44/07/569124407.db2.gz JTLVZXSRKQAEIN-UHFFFAOYSA-N 1 2 410.426 2.251 50 10 biogenic HECALO O=c1cc(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(O)c(O)c2o1 ZINC000019370031 569124408 /nfs/dbraw/zinc/12/44/08/569124408.db2.gz JTLVZXSRKQAEIN-UHFFFAOYSA-N 1 2 410.426 2.251 50 10 biogenic HECALO CC(C)CNc1cc(N2CC[NH+](CCO)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000020572874 519749573 /nfs/dbraw/zinc/74/95/73/519749573.db2.gz OUNILBZVXSCVEE-UHFFFAOYSA-N 1 2 422.529 2.226 50 10 HECALO COc1ccc(N2CCN(C3=[NH+][C@@H](C(=O)Nc4cccc(C)c4)CC(=O)N3)CC2)cc1 ZINC000004973724 536693463 /nfs/dbraw/zinc/69/34/63/536693463.db2.gz UFNAFIYHIQAMHL-HXUWFJFHSA-N 1 2 421.501 2.009 50 10 HECALO O=C(c1cc2ccccc2c(C[NH+]2CCN(C(=O)C3CC3)CC2)c1O)N1CCOCC1 ZINC000012790210 558465095 /nfs/dbraw/zinc/46/50/95/558465095.db2.gz RIBHNVIVGZCIQJ-UHFFFAOYSA-N 1 2 423.513 2.072 50 10 HECALO CC(C)[C@@H]1[NH2+]C2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000013115724 558516056 /nfs/dbraw/zinc/51/60/56/558516056.db2.gz WNJRJDCMWAWMBB-BZSNNMDCSA-N 1 2 406.413 2.377 50 10 HECALO COc1ccc(N2CCN(C(=O)C[NH+]3CCN(c4ccccc4C)CC3)CC2)cc1 ZINC000057438467 568836617 /nfs/dbraw/zinc/83/66/17/568836617.db2.gz GDZKNOXMZCUIAQ-UHFFFAOYSA-N 1 2 408.546 2.474 50 10 HECALO CC[NH+](CC)CCCNC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000001865169 535507890 /nfs/dbraw/zinc/50/78/90/535507890.db2.gz USVHUOYIVVDVEW-NTCAYCPXSA-N 1 2 423.311 2.237 50 10 HECALO CN(C)c1ccc([C@@H](CNS(C)(=O)=O)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022666351 557719755 /nfs/dbraw/zinc/71/97/55/557719755.db2.gz KNBYVFILGYKEIF-OAQYLSRUSA-N 1 2 420.554 2.304 50 10 HECALO CC1CCC2(CC1)NC(=O)N(C[N@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023653347 558565217 /nfs/dbraw/zinc/56/52/17/558565217.db2.gz JKIQZHJZQZUQIC-UHFFFAOYSA-N 1 2 400.523 2.413 50 10 HECALO CC1CCC2(CC1)NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023653347 558565220 /nfs/dbraw/zinc/56/52/20/558565220.db2.gz JKIQZHJZQZUQIC-UHFFFAOYSA-N 1 2 400.523 2.413 50 10 HECALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCC(=O)OC(C)C)co3)CC2)cc1 ZINC000036359456 569150729 /nfs/dbraw/zinc/15/07/29/569150729.db2.gz HPYSQTCRAQGYFY-UHFFFAOYSA-N 1 2 416.474 2.301 50 10 HECALO COc1ccc(N2CCN(C(=O)CSc3nnc(C[NH+]4CCCC4)o3)CC2)cc1 ZINC000008229712 132328951 /nfs/dbraw/zinc/32/89/51/132328951.db2.gz UEKCWDHPETYBOI-UHFFFAOYSA-N 1 2 417.535 2.115 50 10 HECALO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)c4cc(C(C)=O)n[nH]4)C3)CC2)cc1 ZINC000032577773 524435532 /nfs/dbraw/zinc/43/55/32/524435532.db2.gz CKDWFNQIVOWNGB-SFHVURJKSA-N 1 2 411.506 2.048 50 10 HECALO C[C@@H](C(=O)NCCc1c[nH+]c[nH]1)N1C(=O)C(=Cc2cccc(F)c2)SC1=S ZINC000013569491 558541798 /nfs/dbraw/zinc/54/17/98/558541798.db2.gz YYAKONUNISDLTD-UXYFDLPDSA-N 1 2 404.492 2.497 50 10 HECALO C[C@@H](C(=O)NCCc1c[nH]c[nH+]1)N1C(=O)C(=Cc2cccc(F)c2)SC1=S ZINC000013569491 558541800 /nfs/dbraw/zinc/54/18/00/558541800.db2.gz YYAKONUNISDLTD-UXYFDLPDSA-N 1 2 404.492 2.497 50 10 HECALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)c3c[nH]c4ccccc43)CC2)cc1 ZINC000056896014 558886642 /nfs/dbraw/zinc/88/66/42/558886642.db2.gz NKTQWWQIQMVQHT-UHFFFAOYSA-N 1 2 406.486 2.298 50 10 HECALO CCOC(=O)c1ccc(OCC(=O)c2ccc(O)c(C[NH+]3CCOCC3)c2O)cc1 ZINC000023135367 559018606 /nfs/dbraw/zinc/01/86/06/559018606.db2.gz LHONXSAVJJUOMG-UHFFFAOYSA-N 1 2 415.442 2.368 50 10 HECALO COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c[nH]c[nH+]1 ZINC000100190985 559131725 /nfs/dbraw/zinc/13/17/25/559131725.db2.gz CHQYABRKEOPDKI-PDGQHHTCSA-N 1 2 424.486 2.391 50 10 HECALO COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c[nH+]c[nH]1 ZINC000100190985 559131727 /nfs/dbraw/zinc/13/17/27/559131727.db2.gz CHQYABRKEOPDKI-PDGQHHTCSA-N 1 2 424.486 2.391 50 10 HECALO COc1ccc(CCN2C(=O)C[C@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000102337967 560810043 /nfs/dbraw/zinc/81/00/43/560810043.db2.gz OSBRTIDBXVTMDC-QFIPXVFZSA-N 1 2 423.513 2.196 50 10 HECALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccccc3Cl)CC2)cc1 ZINC000056997816 568822964 /nfs/dbraw/zinc/82/29/64/568822964.db2.gz KJOCLHMSSSSSCF-UHFFFAOYSA-N 1 2 416.909 2.226 50 10 HECALO O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000025286236 558636839 /nfs/dbraw/zinc/63/68/39/558636839.db2.gz COXUMQOUEHNIFM-UHFFFAOYSA-N 1 2 410.879 2.281 50 10 HECALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cc(C)ccc3C)CC2)cc1 ZINC000056997822 568822892 /nfs/dbraw/zinc/82/28/92/568822892.db2.gz IXZDZVGGSQYOPS-UHFFFAOYSA-N 1 2 410.518 2.189 50 10 HECALO COc1ccc(CC(=O)c2ccc(O)c(C[NH+]3CCN(C)CC3)c2O)cc1OC ZINC000022854461 569066357 /nfs/dbraw/zinc/06/63/57/569066357.db2.gz XPGHZGAQTYULHK-UHFFFAOYSA-N 1 2 400.475 2.288 50 10 HECALO C[C@@H](C(=O)NCCc1c[nH+]c[nH]1)N1C(=O)C(=Cc2cccc(F)c2)SC1=S ZINC000009187746 571235235 /nfs/dbraw/zinc/23/52/35/571235235.db2.gz YYAKONUNISDLTD-LWHXSLQUSA-N 1 2 404.492 2.497 50 10 HECALO C[C@@H](C(=O)NCCc1c[nH]c[nH+]1)N1C(=O)C(=Cc2cccc(F)c2)SC1=S ZINC000009187746 571235237 /nfs/dbraw/zinc/23/52/37/571235237.db2.gz YYAKONUNISDLTD-LWHXSLQUSA-N 1 2 404.492 2.497 50 10 HECALO COc1ccc(N2CCN(C(=O)C[N@H+](C)Cc3ccc(OC)cc3OC)CC2)cc1 ZINC000007493867 536681143 /nfs/dbraw/zinc/68/11/43/536681143.db2.gz MPQYAFCPVOAFSF-UHFFFAOYSA-N 1 2 413.518 2.493 50 10 HECALO COc1ccc(N2CCN(C(=O)C[N@@H+](C)Cc3ccc(OC)cc3OC)CC2)cc1 ZINC000007493867 536681149 /nfs/dbraw/zinc/68/11/49/536681149.db2.gz MPQYAFCPVOAFSF-UHFFFAOYSA-N 1 2 413.518 2.493 50 10 HECALO COc1ccc(N2CCN(c3nc(N4CCCC4)[nH+]c(N4CCCC4)n3)CC2)cc1 ZINC000000717833 536702390 /nfs/dbraw/zinc/70/23/90/536702390.db2.gz OIRAJUJEVQTKIH-UHFFFAOYSA-N 1 2 409.538 2.407 50 10 HECALO COc1ccc(N2CCN(c3nc(N4CCCC4)nc(N4CCCC4)[nH+]3)CC2)cc1 ZINC000000717833 536702396 /nfs/dbraw/zinc/70/23/96/536702396.db2.gz OIRAJUJEVQTKIH-UHFFFAOYSA-N 1 2 409.538 2.407 50 10 HECALO CN(C)c1ccc([C@H](CNC(=O)COc2ccc(F)cc2)[NH+]2CCOCC2)cc1 ZINC000022664915 557713827 /nfs/dbraw/zinc/71/38/27/557713827.db2.gz UAGNVCUPIDJEEH-NRFANRHFSA-N 1 2 401.482 2.460 50 10 HECALO COc1ccccc1/C=C1\SC(=S)N(CC(=O)NCCCn2cc[nH+]c2)C1=O ZINC000006660840 569085075 /nfs/dbraw/zinc/08/50/75/569085075.db2.gz QYLMUBKIXRLFAF-WJDWOHSUSA-N 1 2 416.528 2.299 50 10 HECALO COc1ccc(CC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733193 557807146 /nfs/dbraw/zinc/80/71/46/557807146.db2.gz SGBBZJBXCMNDCE-QHCPKHFHSA-N 1 2 409.530 2.420 50 10 HECALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccccc3N3CCOCC3)CC2)cc1 ZINC000057547934 568852787 /nfs/dbraw/zinc/85/27/87/568852787.db2.gz AWQGXNNIMYLKNR-UHFFFAOYSA-N 1 2 410.518 2.293 50 10 HECALO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)c4cc(C(C)=O)n[nH]4)C3)CC2)cc1 ZINC000032577772 524432632 /nfs/dbraw/zinc/43/26/32/524432632.db2.gz CKDWFNQIVOWNGB-GOSISDBHSA-N 1 2 411.506 2.048 50 10 HECALO CN(C)c1ccc([C@H](CNC(=O)COc2ccccc2F)[NH+]2CCOCC2)cc1 ZINC000022664905 557713766 /nfs/dbraw/zinc/71/37/66/557713766.db2.gz QJNVJTYZUWBZDH-FQEVSTJZSA-N 1 2 401.482 2.460 50 10 HECALO O=C1NC(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000019997124 558317558 /nfs/dbraw/zinc/31/75/58/558317558.db2.gz GRSMEXVIWQNJOZ-GXDHUFHOSA-N 1 2 423.420 2.213 50 10 HECALO Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3cc4c(cc3O)OCO4)CC2)c1 ZINC000025315336 558637554 /nfs/dbraw/zinc/63/75/54/558637554.db2.gz CCRWGAPKIKCEDQ-UHFFFAOYSA-N 1 2 404.488 2.244 50 10 HECALO O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000006188160 132309486 /nfs/dbraw/zinc/30/94/86/132309486.db2.gz JTCLMBQNXRWZJY-UVTDQMKNSA-N 1 2 407.352 2.049 50 10 HECALO COc1ccc(OCC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000022664941 557713813 /nfs/dbraw/zinc/71/38/13/557713813.db2.gz KCADBAQSVWTTBY-JOCHJYFZSA-N 1 2 413.518 2.330 50 10 HECALO COc1ccccc1OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000022664920 557713819 /nfs/dbraw/zinc/71/38/19/557713819.db2.gz UHDRKPCVTPUIIU-HXUWFJFHSA-N 1 2 413.518 2.330 50 10 HECALO CN1CCc2cc([C@@H](CNC(=O)COc3ccccc3F)[NH+]3CCOCC3)ccc21 ZINC000022733557 557807450 /nfs/dbraw/zinc/80/74/50/557807450.db2.gz DNCYRQPQMSTZOL-OAQYLSRUSA-N 1 2 413.493 2.387 50 10 HECALO CCc1ccccc1NC(=O)C(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056997799 568822878 /nfs/dbraw/zinc/82/28/78/568822878.db2.gz MQNUYIUITXNHOM-UHFFFAOYSA-N 1 2 410.518 2.135 50 10 HECALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1 ZINC000057363062 568829112 /nfs/dbraw/zinc/82/91/12/568829112.db2.gz KCADZOWNUGUQBM-UHFFFAOYSA-N 1 2 408.502 2.348 50 10 HECALO CC(C)[C@@H]1[NH2+]C2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 ZINC000004313127 568961333 /nfs/dbraw/zinc/96/13/33/568961333.db2.gz WNJRJDCMWAWMBB-SQNIBIBYSA-N 1 2 406.413 2.377 50 10 HECALO O=c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cc(O)c(O)cc2o1 ZINC000019370022 569124526 /nfs/dbraw/zinc/12/45/26/569124526.db2.gz WAABALYPLUVPJC-UHFFFAOYSA-N 1 2 410.426 2.251 50 10 HECALO O=c1cc(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(O)c(O)cc2o1 ZINC000019370022 569124527 /nfs/dbraw/zinc/12/45/27/569124527.db2.gz WAABALYPLUVPJC-UHFFFAOYSA-N 1 2 410.426 2.251 50 10 HECALO CN1CCc2cc([C@H](CNC(=O)c3ccc4nsnc4c3)[NH+]3CCOCC3)ccc21 ZINC000038671935 571060588 /nfs/dbraw/zinc/06/05/88/571060588.db2.gz IASVKBMCHVYHIV-NRFANRHFSA-N 1 2 423.542 2.487 50 10 HECALO Cc1ccc(N2NC(=O)/C(=C/c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000005587885 132307043 /nfs/dbraw/zinc/30/70/43/132307043.db2.gz INIPTURXUWUYPJ-AQTBWJFISA-N 1 2 421.457 2.116 50 10 HECALO COc1ccccc1OCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000022664925 557713776 /nfs/dbraw/zinc/71/37/76/557713776.db2.gz UHDRKPCVTPUIIU-FQEVSTJZSA-N 1 2 413.518 2.330 50 10 HECALO CN(C)c1ccc([C@H](CNS(C)(=O)=O)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022666356 557719742 /nfs/dbraw/zinc/71/97/42/557719742.db2.gz KNBYVFILGYKEIF-NRFANRHFSA-N 1 2 420.554 2.304 50 10 HECALO O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000100796081 559268203 /nfs/dbraw/zinc/26/82/03/559268203.db2.gz JTCLMBQNXRWZJY-GXDHUFHOSA-N 1 2 407.352 2.049 50 10 HECALO CC(C)[C@@H]1[NH2+]C2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000102729180 560822080 /nfs/dbraw/zinc/82/20/80/560822080.db2.gz WNJRJDCMWAWMBB-KSZLIROESA-N 1 2 406.413 2.377 50 10 HECALO C[C@H](C(=O)NCCc1c[nH+]c[nH]1)N1C(=O)C(=Cc2cccc(F)c2)SC1=S ZINC000009187747 571235182 /nfs/dbraw/zinc/23/51/82/571235182.db2.gz YYAKONUNISDLTD-SHLUWWQESA-N 1 2 404.492 2.497 50 10 HECALO C[C@H](C(=O)NCCc1c[nH]c[nH+]1)N1C(=O)C(=Cc2cccc(F)c2)SC1=S ZINC000009187747 571235185 /nfs/dbraw/zinc/23/51/85/571235185.db2.gz YYAKONUNISDLTD-SHLUWWQESA-N 1 2 404.492 2.497 50 10 HECALO CN1CCc2cc([C@H](CNC(=O)COc3ccccc3F)[NH+]3CCOCC3)ccc21 ZINC000022733560 557807399 /nfs/dbraw/zinc/80/73/99/557807399.db2.gz DNCYRQPQMSTZOL-NRFANRHFSA-N 1 2 413.493 2.387 50 10 HECALO O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000006660783 569084950 /nfs/dbraw/zinc/08/49/50/569084950.db2.gz QXEJVBHWPKYOMP-GDNBJRDFSA-N 1 2 404.492 2.430 50 10 HECALO O=C(CCN1C(=O)C(=Cc2cccc(F)c2)SC1=S)NCCc1c[nH+]c[nH]1 ZINC000009187688 571235104 /nfs/dbraw/zinc/23/51/04/571235104.db2.gz ZJXOTGVHIQRMHZ-DHDCSXOGSA-N 1 2 404.492 2.499 50 10 HECALO O=C(CCN1C(=O)C(=Cc2cccc(F)c2)SC1=S)NCCc1c[nH]c[nH+]1 ZINC000009187688 571235105 /nfs/dbraw/zinc/23/51/05/571235105.db2.gz ZJXOTGVHIQRMHZ-DHDCSXOGSA-N 1 2 404.492 2.499 50 10 HECALO COCCNc1cc(N2CC[NH+](CCO)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020322419 568598965 /nfs/dbraw/zinc/59/89/65/568598965.db2.gz PKHSXJDVAHKRIL-UHFFFAOYSA-N 1 2 422.485 2.212 50 10 HECALO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCCN(C(=O)OC(C)(C)C)CC1)cc2=O ZINC000078623960 569414544 /nfs/dbraw/zinc/41/45/44/569414544.db2.gz UVWXZRQOYYTGAM-UHFFFAOYSA-N 1 2 419.482 2.054 50 10 HECALO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCCN(C(=O)OC(C)(C)C)CC1)cc2=O ZINC000078623960 569414546 /nfs/dbraw/zinc/41/45/46/569414546.db2.gz UVWXZRQOYYTGAM-UHFFFAOYSA-N 1 2 419.482 2.054 50 10 HECALO CS(=O)(=O)N1CC[NH+](Cc2c3c(C(=O)c4ccccc4)coc3ccc2O)CC1 ZINC000252496431 559277723 /nfs/dbraw/zinc/27/77/23/559277723.db2.gz PHYGXUNZOBNJRY-UHFFFAOYSA-N 1 2 414.483 2.447 50 10 HECALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(C)c(F)c3)CC2)cc1 ZINC000056997797 568822970 /nfs/dbraw/zinc/82/29/70/568822970.db2.gz NOKVAIGGAGURLO-UHFFFAOYSA-N 1 2 414.481 2.020 50 10 HECALO O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020463573 558373868 /nfs/dbraw/zinc/37/38/68/558373868.db2.gz XPPNZOBEJLLGSI-XSFVSMFZSA-N 1 2 420.469 2.093 50 10 HECALO Cc1[nH+]c[nH]c1CSCCNC(=O)CSc1nc2ccccc2n(C)c1=O ZINC000033006708 558827881 /nfs/dbraw/zinc/82/78/81/558827881.db2.gz OKIIWZJEXIJQNL-UHFFFAOYSA-N 1 2 403.533 2.107 50 10 HECALO COc1cccc(/C=C2\SC(=S)N(CC(=O)NCCCn3cc[nH+]c3)C2=O)c1 ZINC000006660572 569083746 /nfs/dbraw/zinc/08/37/46/569083746.db2.gz WRQNJMUHZDIWQA-WJDWOHSUSA-N 1 2 416.528 2.299 50 10 HECALO CN(C)c1ccc([C@@H](CNC(=O)COc2ccc(F)cc2)[NH+]2CCOCC2)cc1 ZINC000022664910 557713845 /nfs/dbraw/zinc/71/38/45/557713845.db2.gz UAGNVCUPIDJEEH-OAQYLSRUSA-N 1 2 401.482 2.460 50 10 HECALO CCOC(=O)Cc1csc(NC(=O)Nc2ccc(O)c(C[NH+]3CCOCC3)c2)n1 ZINC000084793523 568959863 /nfs/dbraw/zinc/95/98/63/568959863.db2.gz MONJNBGVSNHTHH-UHFFFAOYSA-N 1 2 420.491 2.431 50 10 HECALO CN(C)c1ccc([C@@H](CNC(=O)COc2ccccc2F)[NH+]2CCOCC2)cc1 ZINC000022664900 557713794 /nfs/dbraw/zinc/71/37/94/557713794.db2.gz QJNVJTYZUWBZDH-HXUWFJFHSA-N 1 2 401.482 2.460 50 10 HECALO CN1CCc2cc([C@H](CNC(=O)COc3ccc(F)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733566 557807428 /nfs/dbraw/zinc/80/74/28/557807428.db2.gz RJZPEJVRZUNCMN-QFIPXVFZSA-N 1 2 413.493 2.387 50 10 HECALO COc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000022664946 557713772 /nfs/dbraw/zinc/71/37/72/557713772.db2.gz KCADBAQSVWTTBY-QFIPXVFZSA-N 1 2 413.518 2.330 50 10 HECALO C[C@@H]1CCCC[C@@]12NC(=O)N(C[N@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023653472 558565521 /nfs/dbraw/zinc/56/55/21/558565521.db2.gz OUCDQSOYKRLJNP-VGOFRKELSA-N 1 2 400.523 2.413 50 10 HECALO C[C@@H]1CCCC[C@@]12NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023653472 558565523 /nfs/dbraw/zinc/56/55/23/558565523.db2.gz OUCDQSOYKRLJNP-VGOFRKELSA-N 1 2 400.523 2.413 50 10 HECALO O=C(CCN1C(=O)C(=Cc2cccc(F)c2)SC1=S)NCCc1c[nH+]c[nH]1 ZINC000033542643 559208819 /nfs/dbraw/zinc/20/88/19/559208819.db2.gz ZJXOTGVHIQRMHZ-OQLLNIDSSA-N 1 2 404.492 2.499 50 10 HECALO O=C(CCN1C(=O)C(=Cc2cccc(F)c2)SC1=S)NCCc1c[nH]c[nH+]1 ZINC000033542643 559208821 /nfs/dbraw/zinc/20/88/21/559208821.db2.gz ZJXOTGVHIQRMHZ-OQLLNIDSSA-N 1 2 404.492 2.499 50 10 HECALO O=C(CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187705 571235125 /nfs/dbraw/zinc/23/51/25/571235125.db2.gz OTEAJFPCFILETE-GDNBJRDFSA-N 1 2 404.492 2.430 50 10 HECALO C[C@H](C(=O)NCCc1c[nH+]c[nH]1)N1C(=O)C(=Cc2cccc(F)c2)SC1=S ZINC000013569493 558541714 /nfs/dbraw/zinc/54/17/14/558541714.db2.gz YYAKONUNISDLTD-OXFWXOROSA-N 1 2 404.492 2.497 50 10 HECALO C[C@H](C(=O)NCCc1c[nH]c[nH+]1)N1C(=O)C(=Cc2cccc(F)c2)SC1=S ZINC000013569493 558541715 /nfs/dbraw/zinc/54/17/15/558541715.db2.gz YYAKONUNISDLTD-OXFWXOROSA-N 1 2 404.492 2.497 50 10 HECALO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(C(C)=O)cc3OC)CC2)cc1 ZINC000019909162 558306109 /nfs/dbraw/zinc/30/61/09/558306109.db2.gz PKLCAJDQACFZNN-FQEVSTJZSA-N 1 2 414.502 2.468 50 10 HECALO CCOC(=O)c1c(N)sc2c1CC[N@H+](CC(=O)NCc1ccc(N(C)C)cc1)C2 ZINC000095964207 568670490 /nfs/dbraw/zinc/67/04/90/568670490.db2.gz OCGCQKGQSADYDR-UHFFFAOYSA-N 1 2 416.547 2.248 50 10 HECALO CCOC(=O)c1c(N)sc2c1CC[N@@H+](CC(=O)NCc1ccc(N(C)C)cc1)C2 ZINC000095964207 568670491 /nfs/dbraw/zinc/67/04/91/568670491.db2.gz OCGCQKGQSADYDR-UHFFFAOYSA-N 1 2 416.547 2.248 50 10 HECALO COc1ccc(N2CCN(C3=[NH+][C@H](C(=O)Nc4cccc(C)c4)CC(=O)N3)CC2)cc1 ZINC000004973723 536693255 /nfs/dbraw/zinc/69/32/55/536693255.db2.gz UFNAFIYHIQAMHL-FQEVSTJZSA-N 1 2 421.501 2.009 50 10 HECALO COc1cccc(OCC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c1 ZINC000022664930 557713807 /nfs/dbraw/zinc/71/38/07/557713807.db2.gz ODSQTOZKQCGMKT-JOCHJYFZSA-N 1 2 413.518 2.330 50 10 HECALO COc1cccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)c1 ZINC000022664935 557713810 /nfs/dbraw/zinc/71/38/10/557713810.db2.gz ODSQTOZKQCGMKT-QFIPXVFZSA-N 1 2 413.518 2.330 50 10 HECALO COc1ccc(/C=C2\SC(=S)N(CC(=O)NCCCn3cc[nH+]c3)C2=O)cc1 ZINC000005209207 560538838 /nfs/dbraw/zinc/53/88/38/560538838.db2.gz XCENTXSHBWCWHI-WJDWOHSUSA-N 1 2 416.528 2.299 50 10 HECALO CC(C)[C@@H]1[NH2+]C2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000169293752 569065639 /nfs/dbraw/zinc/06/56/39/569065639.db2.gz WNJRJDCMWAWMBB-KURKYZTESA-N 1 2 406.413 2.377 50 10 HECALO COc1ccc(CC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733190 557807117 /nfs/dbraw/zinc/80/71/17/557807117.db2.gz SGBBZJBXCMNDCE-HSZRJFAPSA-N 1 2 409.530 2.420 50 10 HECALO CN1CCc2cc([C@@H](CNC(=O)COc3ccc(F)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733563 557807496 /nfs/dbraw/zinc/80/74/96/557807496.db2.gz RJZPEJVRZUNCMN-JOCHJYFZSA-N 1 2 413.493 2.387 50 10 HECALO O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCCn1cc[nH+]c1 ZINC000005208543 560538743 /nfs/dbraw/zinc/53/87/43/560538743.db2.gz VZDARDNTWFJXEC-GDNBJRDFSA-N 1 2 404.492 2.430 50 10 HECALO COc1ccc(N2CCN(C(=O)CCc3cc[nH+]c(N4CCOCC4)c3)CC2)cc1 ZINC000065269744 569213923 /nfs/dbraw/zinc/21/39/23/569213923.db2.gz BIXLTAYABBIQDC-UHFFFAOYSA-N 1 2 410.518 2.208 50 10 HECALO C[C@H]1CCCC[C@@]12NC(=O)N(C[N@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023653474 558565483 /nfs/dbraw/zinc/56/54/83/558565483.db2.gz OUCDQSOYKRLJNP-HTAPYJJXSA-N 1 2 400.523 2.413 50 10 HECALO C[C@H]1CCCC[C@@]12NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023653474 558565484 /nfs/dbraw/zinc/56/54/84/558565484.db2.gz OUCDQSOYKRLJNP-HTAPYJJXSA-N 1 2 400.523 2.413 50 10 HECALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C/c1ccc(Br)s1 ZINC000020289632 568597769 /nfs/dbraw/zinc/59/77/69/568597769.db2.gz OFFLFNALUULPFX-PKNBQFBNSA-N 1 2 402.339 2.091 50 10 HECALO COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccccc3Cl)CC2)cc1 ZINC000056997519 568822721 /nfs/dbraw/zinc/82/27/21/568822721.db2.gz HZMQOVDHCXOUMA-UHFFFAOYSA-N 1 2 409.939 2.449 50 10 HECALO CCc1ccc(S(=O)(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)s1 ZINC000056997534 568822761 /nfs/dbraw/zinc/82/27/61/568822761.db2.gz KLNUZIYTUZOINZ-UHFFFAOYSA-N 1 2 409.577 2.420 50 10 HECALO CCc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056997802 568822942 /nfs/dbraw/zinc/82/29/42/568822942.db2.gz UMPAWQFDEIKLHS-UHFFFAOYSA-N 1 2 410.518 2.135 50 10 HECALO COc1ccccc1C=C1SC(=S)N(CCC(=O)NCCc2c[nH+]c[nH]2)C1=O ZINC000006660636 569083780 /nfs/dbraw/zinc/08/37/80/569083780.db2.gz DATSBHYHAAJUQC-YBEGLDIGSA-N 1 2 416.528 2.369 50 10 HECALO COc1ccccc1C=C1SC(=S)N(CCC(=O)NCCc2c[nH]c[nH+]2)C1=O ZINC000006660636 569083782 /nfs/dbraw/zinc/08/37/82/569083782.db2.gz DATSBHYHAAJUQC-YBEGLDIGSA-N 1 2 416.528 2.369 50 10 HECALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C\c1ccc(Br)s1 ZINC000008569715 571081965 /nfs/dbraw/zinc/08/19/65/571081965.db2.gz OFFLFNALUULPFX-LUAWRHEFSA-N 1 2 402.339 2.091 50 10 HECALO COc1ccc(CCN2C(=O)C[C@@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000025461092 132486668 /nfs/dbraw/zinc/48/66/68/132486668.db2.gz OSBRTIDBXVTMDC-JOCHJYFZSA-N 1 2 423.513 2.196 50 10 HECALO C[C@H]1CCCC[C@]12NC(=O)N(C[N@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023653480 558565427 /nfs/dbraw/zinc/56/54/27/558565427.db2.gz OUCDQSOYKRLJNP-JTSKRJEESA-N 1 2 400.523 2.413 50 10 HECALO C[C@H]1CCCC[C@]12NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023653480 558565430 /nfs/dbraw/zinc/56/54/30/558565430.db2.gz OUCDQSOYKRLJNP-JTSKRJEESA-N 1 2 400.523 2.413 50 10 HECALO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(C)c(C)c3)CC2)cc1 ZINC000056997818 568822984 /nfs/dbraw/zinc/82/29/84/568822984.db2.gz FFYLNAZXGQNYTC-UHFFFAOYSA-N 1 2 410.518 2.189 50 10 HECALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000057548422 568852860 /nfs/dbraw/zinc/85/28/60/568852860.db2.gz ADCYNQFFNAQEON-UHFFFAOYSA-N 1 2 410.518 2.293 50 10 HECALO O=C(CCc1cc[nH+]c(N2CCOCC2)c1)NCc1ccc(N2CCOCC2)cc1 ZINC000065269861 569213939 /nfs/dbraw/zinc/21/39/39/569213939.db2.gz MDCXRAQUOKZBFT-UHFFFAOYSA-N 1 2 410.518 2.004 50 10 HECALO CN1CCc2cc([C@@H](CNC(=O)c3ccc4nsnc4c3)[NH+]3CCOCC3)ccc21 ZINC000038689145 571062576 /nfs/dbraw/zinc/06/25/76/571062576.db2.gz IASVKBMCHVYHIV-OAQYLSRUSA-N 1 2 423.542 2.487 50 10 HECALO C[C@@H]1CCCC[C@]12NC(=O)N(C[N@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023653477 558565442 /nfs/dbraw/zinc/56/54/42/558565442.db2.gz OUCDQSOYKRLJNP-VGSWGCGISA-N 1 2 400.523 2.413 50 10 HECALO C[C@@H]1CCCC[C@]12NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023653477 558565443 /nfs/dbraw/zinc/56/54/43/558565443.db2.gz OUCDQSOYKRLJNP-VGSWGCGISA-N 1 2 400.523 2.413 50 10 HECALO O=S(=O)(c1ccc2c(c1)CCC2)N1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000025664896 558646925 /nfs/dbraw/zinc/64/69/25/558646925.db2.gz HGBAQBPTNPFVGK-UHFFFAOYSA-N 1 2 416.499 2.116 50 10 HECALO COc1ccc(C=C2SC(=S)N(CCC(=O)NCCc3c[nH+]c[nH]3)C2=O)cc1 ZINC000005208259 560538720 /nfs/dbraw/zinc/53/87/20/560538720.db2.gz QIIQPHGNEQPNMM-YBEGLDIGSA-N 1 2 416.528 2.369 50 10 HECALO COc1ccc(C=C2SC(=S)N(CCC(=O)NCCc3c[nH]c[nH+]3)C2=O)cc1 ZINC000005208259 560538722 /nfs/dbraw/zinc/53/87/22/560538722.db2.gz QIIQPHGNEQPNMM-YBEGLDIGSA-N 1 2 416.528 2.369 50 10 HECALO COc1cc(OC)c(OC)cc1/C=C1/SC(=S)N(CC[NH+]2CCOCC2)C1=O ZINC000098002414 560759042 /nfs/dbraw/zinc/75/90/42/560759042.db2.gz WCGUAYBYPSYHJE-GZTJUZNOSA-N 1 2 424.544 2.246 50 10 HECALO COc1ccc(N2CC[NH+](CC(=O)NCC(=O)Nc3c(C)cc(C)cc3C)CC2)cc1 ZINC000012555171 536695278 /nfs/dbraw/zinc/69/52/78/536695278.db2.gz VZCZMCJKMKJLIG-UHFFFAOYSA-N 1 2 424.545 2.497 50 10 HECALO COc1ccc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)c(OC)c1OC ZINC000098002412 560759026 /nfs/dbraw/zinc/75/90/26/560759026.db2.gz JLOXQZRWYRFRJE-NTCAYCPXSA-N 1 2 424.544 2.246 50 10 HECALO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(C(C)=O)cc3OC)CC2)cc1 ZINC000019909159 558306171 /nfs/dbraw/zinc/30/61/71/558306171.db2.gz PKLCAJDQACFZNN-HXUWFJFHSA-N 1 2 414.502 2.468 50 10 HECALO COc1cc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)cc(Br)c1O ZINC000023249358 558545945 /nfs/dbraw/zinc/54/59/45/558545945.db2.gz IUBITIPGGOEYSA-LCYFTJDESA-N 1 2 412.309 2.381 50 10 HECALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH+]3CCN(c4ccccn4)CC3)c2oc1=O ZINC000095475891 568629914 /nfs/dbraw/zinc/62/99/14/568629914.db2.gz ONWFBUDGDYFYJX-UHFFFAOYSA-N 1 2 423.469 2.240 50 10 HECALO