smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)[NH+]2CCCC2)cc1 ZINC000005098137 559245301 /nfs/dbraw/zinc/24/53/01/559245301.db2.gz QSGWBRQBNBUVDM-NRFANRHFSA-N 1 0 420.513 2.302 50 10 HECARO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2F)N2CC[NH+](C)CC2)cc1 ZINC000022589490 568771180 /nfs/dbraw/zinc/77/11/80/568771180.db2.gz KGNMKWBFZKWHFH-HXUWFJFHSA-N 1 0 420.554 2.159 50 10 HECARO COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+](C)C ZINC000008963874 571190558 /nfs/dbraw/zinc/19/05/58/571190558.db2.gz BEBYOEDSPLENBS-HXUWFJFHSA-N 1 0 410.518 2.354 50 10 HECARO CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccc(F)cc2)[NH+]2CCCC2)cc1 ZINC000005340709 560567700 /nfs/dbraw/zinc/56/77/00/560567700.db2.gz ZMPOBEQHWGLRJW-NRFANRHFSA-N 1 0 412.509 2.461 50 10 HECARO C[NH+](C)CCOC(=O)CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001767647 569052222 /nfs/dbraw/zinc/05/22/22/569052222.db2.gz CQZNWAJMNDRCOM-GDNBJRDFSA-N 1 0 408.501 2.111 50 10 HECARO CN1CCCc2cc([C@H](CNC(=O)C(=O)NCCc3ccccc3)[NH+](C)C)ccc21 ZINC000013008692 569407013 /nfs/dbraw/zinc/40/70/13/569407013.db2.gz YSWBHGBNAATILB-QFIPXVFZSA-N 1 0 408.546 2.147 50 10 HECARO CN(C)c1ccc([C@@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)[NH+]2CCCC2)cc1 ZINC000005098136 559245308 /nfs/dbraw/zinc/24/53/08/559245308.db2.gz QSGWBRQBNBUVDM-OAQYLSRUSA-N 1 0 420.513 2.302 50 10 HECARO COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1OC ZINC000005340547 560567606 /nfs/dbraw/zinc/56/76/06/560567606.db2.gz YHSKAWZPXMIOLY-SFHVURJKSA-N 1 0 414.506 2.127 50 10 HECARO COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1 ZINC000005340773 560567744 /nfs/dbraw/zinc/56/77/44/560567744.db2.gz FSKRCBGNCHNPCP-QFIPXVFZSA-N 1 0 424.545 2.331 50 10 HECARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc(F)cc2)[NH+]2CCCC2)cc1 ZINC000005340705 560567780 /nfs/dbraw/zinc/56/77/80/560567780.db2.gz ZMPOBEQHWGLRJW-OAQYLSRUSA-N 1 0 412.509 2.461 50 10 HECARO COc1ccc(N2CC[NH+](CCCn3c(=O)c4cccnc4[nH]c3=S)CC2)cc1 ZINC000020618235 568638228 /nfs/dbraw/zinc/63/82/28/568638228.db2.gz MTLRKPKUSXGNGX-UHFFFAOYSA-N 1 0 411.531 2.301 50 10 HECARO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2)N2CC[NH+](C)CC2)cc1 ZINC000021042752 568659901 /nfs/dbraw/zinc/65/99/01/568659901.db2.gz JFSITQYAUFINEL-OAQYLSRUSA-N 1 0 420.554 2.159 50 10 HECARO CNC(=O)c1ccc(N2CC[C@H]([NH2+]Cc3cc(Br)ccc3O)C2)nc1 ZINC000065256981 569208590 /nfs/dbraw/zinc/20/85/90/569208590.db2.gz WYMGHFCDDPLGLG-HNNXBMFYSA-N 1 0 405.296 2.278 50 10 HECARO CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(F)cc3)[NH+](C)C)ccc21 ZINC000013008570 569406907 /nfs/dbraw/zinc/40/69/07/569406907.db2.gz COTPOGRUAPTUQR-NRFANRHFSA-N 1 0 412.509 2.243 50 10 HECARO O=C1c2cccc(N3CC[NH+](Cc4ccccc4O)CC3)c2C(=O)N1C[C@H]1CCCO1 ZINC000059314262 558934049 /nfs/dbraw/zinc/93/40/49/558934049.db2.gz UKPCGKAMMAZCCP-GOSISDBHSA-N 1 0 421.497 2.489 50 10 HECARO CC[N@H+](Cc1ccc(N(C)C)cc1)[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000007362880 569235429 /nfs/dbraw/zinc/23/54/29/569235429.db2.gz IDRSHIHDEVLKLF-HNNXBMFYSA-N 1 0 404.536 2.249 50 10 HECARO COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+](C)C)cc1 ZINC000013008526 569406967 /nfs/dbraw/zinc/40/69/67/569406967.db2.gz KUDVPYKPYBVWAZ-OAQYLSRUSA-N 1 0 410.518 2.435 50 10 HECARO COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+](C)C)c1 ZINC000013008670 569406985 /nfs/dbraw/zinc/40/69/85/569406985.db2.gz PLHPLWZVBQRXFD-OAQYLSRUSA-N 1 0 410.518 2.435 50 10 HECARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCO4)[NH+](C)C)ccc21 ZINC000013008576 569407016 /nfs/dbraw/zinc/40/70/16/569407016.db2.gz XILJCDUVONMSCI-IBGZPJMESA-N 1 0 424.501 2.155 50 10 HECARO COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1 ZINC000022733724 557807579 /nfs/dbraw/zinc/80/75/79/557807579.db2.gz WVMCIJYFOLLZLY-HSZRJFAPSA-N 1 0 408.546 2.406 50 10 HECARO CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)[NH+]2CCCC2)cc1 ZINC000004330687 558262563 /nfs/dbraw/zinc/26/25/63/558262563.db2.gz UBQGQUMIVMMIKP-IBGZPJMESA-N 1 0 424.501 2.373 50 10 HECARO COc1ccc(N2CC[NH+](C[C@H](O)COCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020109787 558334992 /nfs/dbraw/zinc/33/49/92/558334992.db2.gz BSEHHVRCVOMOPP-IBGZPJMESA-N 1 0 400.475 2.124 50 10 HECARO CCC(=O)N[C@@H](c1nnc2n1CC[N@@H+](Cc1cc(OC)ccc1O)CC2)C(C)C ZINC000014999338 558696972 /nfs/dbraw/zinc/69/69/72/558696972.db2.gz ZJURJPIZGIEECE-HXUWFJFHSA-N 1 0 401.511 2.274 50 10 HECARO CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1 ZINC000005340529 560567257 /nfs/dbraw/zinc/56/72/57/560567257.db2.gz XRDVCVKHPZTKEY-FQEVSTJZSA-N 1 0 411.506 2.069 50 10 HECARO COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005340949 560567751 /nfs/dbraw/zinc/56/77/51/560567751.db2.gz VTHZCJQIRAHUBA-NRFANRHFSA-N 1 0 424.545 2.331 50 10 HECARO CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2cccs2)[NH+]2CCCC2)cc1 ZINC000005340792 560567810 /nfs/dbraw/zinc/56/78/10/560567810.db2.gz RFWGGEAYWJJBRW-IBGZPJMESA-N 1 0 400.548 2.384 50 10 HECARO CN(C)c1ccc([C@H](CNC(=O)C(=O)NCCc2ccccc2)[NH+]2CCCC2)cc1 ZINC000005340915 560567813 /nfs/dbraw/zinc/56/78/13/560567813.db2.gz NHMIGTXTZORDAJ-QFIPXVFZSA-N 1 0 408.546 2.365 50 10 HECARO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2)N2CC[NH+](C)CC2)cc1 ZINC000021042758 568659939 /nfs/dbraw/zinc/65/99/39/568659939.db2.gz JFSITQYAUFINEL-NRFANRHFSA-N 1 0 420.554 2.159 50 10 HECARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)[NH+](C)C)ccc21 ZINC000008963924 571190317 /nfs/dbraw/zinc/19/03/17/571190317.db2.gz BGVGEUGNZADENX-IBGZPJMESA-N 1 0 402.445 2.315 50 10 HECARO CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)[NH+](C)C)ccc21 ZINC000008963846 571190450 /nfs/dbraw/zinc/19/04/50/571190450.db2.gz YUFFFUBSJRTNFU-FQEVSTJZSA-N 1 0 414.937 2.368 50 10 HECARO CCOc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+](C)C)cc1 ZINC000008963880 571190503 /nfs/dbraw/zinc/19/05/03/571190503.db2.gz FUGVHMFBRUPIJD-OAQYLSRUSA-N 1 0 410.518 2.435 50 10 HECARO CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3cccs3)[NH+]3CCCC3)ccc21 ZINC000008964092 571190689 /nfs/dbraw/zinc/19/06/89/571190689.db2.gz HNIPLZOFCRQNKO-FQEVSTJZSA-N 1 0 412.559 2.310 50 10 HECARO CN(C)c1ccc([C@H](CNC(=O)CN2CCN(Cc3ccccc3)CC2)[NH+](C)C)cc1 ZINC000061997234 560564972 /nfs/dbraw/zinc/56/49/72/560564972.db2.gz NPUOXXAGEFKBFZ-DEOSSOPVSA-N 1 0 423.605 2.289 50 10 HECARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2cccs2)[NH+]2CCCC2)cc1 ZINC000005340780 560567766 /nfs/dbraw/zinc/56/77/66/560567766.db2.gz RFWGGEAYWJJBRW-LJQANCHMSA-N 1 0 400.548 2.384 50 10 HECARO CCC[C@@H](C)NC(=O)[C@@H]1CCC[N@H+](Cc2cc(=O)n3ncc(C(=O)OCC)c3[nH]2)C1 ZINC000051050671 560736986 /nfs/dbraw/zinc/73/69/86/560736986.db2.gz CSEALJNRSUVJJK-HUUCEWRRSA-N 1 0 417.510 2.128 50 10 HECARO Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)c1 ZINC000022594354 568771235 /nfs/dbraw/zinc/77/12/35/568771235.db2.gz KMSOIIBAVPBZFW-QFIPXVFZSA-N 1 0 423.561 2.104 50 10 HECARO COc1ccc(N2CC[NH+](C[C@H](O)COc3cc(=O)oc4ccccc34)CC2)cc1 ZINC000299838250 568783759 /nfs/dbraw/zinc/78/37/59/568783759.db2.gz TZWAZCTXSKEXFZ-SFHVURJKSA-N 1 0 410.470 2.364 50 10 HECARO O=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1=CNCCC[NH+]1CCCCC1 ZINC000001870108 569056723 /nfs/dbraw/zinc/05/67/23/569056723.db2.gz BQWLJCOCRMXJLQ-FBMGVBCBSA-N 1 0 404.580 2.470 50 10 HECARO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)CCN4CCCCO4)C3)CC2)cc1 ZINC000055088825 569387313 /nfs/dbraw/zinc/38/73/13/569387313.db2.gz JUAJUELZFWYFCD-NRFANRHFSA-N 1 0 416.566 2.226 50 10 HECARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCCc3ccccc3)[NH+](C)C)ccc21 ZINC000013008695 569406929 /nfs/dbraw/zinc/40/69/29/569406929.db2.gz YSWBHGBNAATILB-JOCHJYFZSA-N 1 0 408.546 2.147 50 10 HECARO CN(C)c1ccc(C[N@H+]2CCc3nnc(CNC(=O)Cc4ccccc4)n3CC2)cc1 ZINC000015003288 558698589 /nfs/dbraw/zinc/69/85/89/558698589.db2.gz UVYOUCLULXMVIW-UHFFFAOYSA-N 1 0 418.545 2.261 50 10 HECARO COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1 ZINC000005340766 560567726 /nfs/dbraw/zinc/56/77/26/560567726.db2.gz FSKRCBGNCHNPCP-JOCHJYFZSA-N 1 0 424.545 2.331 50 10 HECARO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](Cc3c(O)ccc4ccccc43)CC2)C[C@@H](C)O1 ZINC000037175921 569239514 /nfs/dbraw/zinc/23/95/14/569239514.db2.gz UMZAVEKJYLYGQI-IAGOWNOFSA-N 1 0 419.547 2.017 50 10 HECARO Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)no1 ZINC000013007888 569406834 /nfs/dbraw/zinc/40/68/34/569406834.db2.gz DWNNJGICPUNAHI-IBGZPJMESA-N 1 0 411.506 2.257 50 10 HECARO COc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1 ZINC000022733707 557807594 /nfs/dbraw/zinc/80/75/94/557807594.db2.gz PCSMAOLOCOQROZ-JOCHJYFZSA-N 1 0 408.546 2.406 50 10 HECARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)[NH+](C)C)cc1 ZINC000005340201 560567269 /nfs/dbraw/zinc/56/72/69/560567269.db2.gz RVTYWTFRACWUEI-LJQANCHMSA-N 1 0 402.926 2.441 50 10 HECARO Cc1ccc2nc(NCCC[NH+](C)C)c(/C=C3/SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000097995908 559011717 /nfs/dbraw/zinc/01/17/17/559011717.db2.gz NSHXLEIMOGWPKS-GXDHUFHOSA-N 1 0 417.560 2.198 50 10 HECARO COc1ccc(N2CC[NH+](C[C@H](O)COCCOc3cccc(OC)c3)CC2)cc1 ZINC000023224706 559062644 /nfs/dbraw/zinc/06/26/44/559062644.db2.gz YIGSQKAADPCYMC-FQEVSTJZSA-N 1 0 416.518 2.282 50 10 HECARO Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1 ZINC000021042734 568659904 /nfs/dbraw/zinc/65/99/04/568659904.db2.gz ZNGGNZGLSSUWAQ-JOCHJYFZSA-N 1 0 416.591 2.328 50 10 HECARO COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+](C)C ZINC000008963873 571190405 /nfs/dbraw/zinc/19/04/05/571190405.db2.gz BEBYOEDSPLENBS-FQEVSTJZSA-N 1 0 410.518 2.354 50 10 HECARO CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccccc3)[NH+]3CCCC3)ccc21 ZINC000008964028 571190905 /nfs/dbraw/zinc/19/09/05/571190905.db2.gz NPWVBUOHQYESHF-QFIPXVFZSA-N 1 0 406.530 2.248 50 10 HECARO COc1ccc(N2CC[NH+](CCCNc3nn4c(nc(C)cc4=O)s3)CC2)cc1 ZINC000032905153 524423819 /nfs/dbraw/zinc/42/38/19/524423819.db2.gz XUFMSXGPFRLYPB-UHFFFAOYSA-N 1 0 414.535 2.092 50 10 HECARO CC(C)CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009138444 535147098 /nfs/dbraw/zinc/14/70/98/535147098.db2.gz DFNOWKHLUIPFFS-OAQYLSRUSA-N 1 0 400.567 2.484 50 10 HECARO Cc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1 ZINC000022733819 557807651 /nfs/dbraw/zinc/80/76/51/557807651.db2.gz VFUMAKRJHUZEAK-DEOSSOPVSA-N 1 0 422.573 2.471 50 10 HECARO COc1ccc(N2CC[NH+](CCC(=O)Nc3ccc(Cn4cncn4)cc3)CC2)cc1 ZINC000072406017 558985207 /nfs/dbraw/zinc/98/52/07/558985207.db2.gz KWBXUDSUOJPEGT-UHFFFAOYSA-N 1 0 420.517 2.486 50 10 HECARO Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1 ZINC000022594402 568771153 /nfs/dbraw/zinc/77/11/53/568771153.db2.gz ONUKICRNEDBYGD-JOCHJYFZSA-N 1 0 423.561 2.104 50 10 HECARO CN1CCc2cc([C@H](CNC(=O)C(=O)NCCc3ccccc3)[NH+]3CCCC3)ccc21 ZINC000008964144 571190785 /nfs/dbraw/zinc/19/07/85/571190785.db2.gz GXUZSSXCGNFSGO-QHCPKHFHSA-N 1 0 420.557 2.291 50 10 HECARO O=C1c2cccc(N3CC[NH+](Cc4ccccc4O)CC3)c2C(=O)N1C[C@@H]1CCCO1 ZINC000059314260 558933847 /nfs/dbraw/zinc/93/38/47/558933847.db2.gz UKPCGKAMMAZCCP-SFHVURJKSA-N 1 0 421.497 2.489 50 10 HECARO Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1 ZINC000022594349 568771247 /nfs/dbraw/zinc/77/12/47/568771247.db2.gz BXTNWJWKSTVBBB-JOCHJYFZSA-N 1 0 423.561 2.104 50 10 HECARO COC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)c1O ZINC000012820055 568991756 /nfs/dbraw/zinc/99/17/56/568991756.db2.gz JRWLGIHGMIIUFL-QGZVFWFLSA-N 1 0 412.486 2.403 50 10 HECARO COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+](C)C)cc1 ZINC000013008528 569406974 /nfs/dbraw/zinc/40/69/74/569406974.db2.gz KUDVPYKPYBVWAZ-NRFANRHFSA-N 1 0 410.518 2.435 50 10 HECARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCO4)[NH+](C)C)ccc21 ZINC000013008579 569407020 /nfs/dbraw/zinc/40/70/20/569407020.db2.gz XILJCDUVONMSCI-LJQANCHMSA-N 1 0 424.501 2.155 50 10 HECARO Cc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1 ZINC000022733809 557807682 /nfs/dbraw/zinc/80/76/82/557807682.db2.gz YAYXTEWRILTXHM-HSZRJFAPSA-N 1 0 422.573 2.471 50 10 HECARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)[NH+]2CCCC2)cc1 ZINC000004330683 558262617 /nfs/dbraw/zinc/26/26/17/558262617.db2.gz UBQGQUMIVMMIKP-LJQANCHMSA-N 1 0 424.501 2.373 50 10 HECARO CCN1C(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C(=O)N(CC)C1=S ZINC000019996936 558317635 /nfs/dbraw/zinc/31/76/35/558317635.db2.gz XKKDRSLRSZEHGQ-UHFFFAOYSA-N 1 0 400.548 2.120 50 10 HECARO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(F)c2)N2CC[NH+](C)CC2)cc1 ZINC000021754736 568752143 /nfs/dbraw/zinc/75/21/43/568752143.db2.gz DYQFQSWFSJUIDX-NRFANRHFSA-N 1 0 420.554 2.159 50 10 HECARO Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)no1 ZINC000009135509 132228529 /nfs/dbraw/zinc/22/85/29/132228529.db2.gz QCZKEJZKGPQLJE-IBGZPJMESA-N 1 0 411.506 2.257 50 10 HECARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccccc2Cl)[NH+](C)C)cc1 ZINC000005340465 560567281 /nfs/dbraw/zinc/56/72/81/560567281.db2.gz XEMWSWDWAHONJA-LJQANCHMSA-N 1 0 402.926 2.441 50 10 HECARO COc1ccc(N2CCN(C(=O)CCc3nc(C4=CC[N@H+](C)CC4)no3)CC2)cc1 ZINC000020901753 568650016 /nfs/dbraw/zinc/65/00/16/568650016.db2.gz PBZJICVNUADJAN-UHFFFAOYSA-N 1 0 411.506 2.079 50 10 HECARO CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+](C)C ZINC000008963990 571190746 /nfs/dbraw/zinc/19/07/46/571190746.db2.gz SODWMWBHRKXGAW-HXUWFJFHSA-N 1 0 410.518 2.435 50 10 HECARO CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3cccs3)[NH+]3CCCC3)ccc21 ZINC000008964091 571190810 /nfs/dbraw/zinc/19/08/10/571190810.db2.gz HNIPLZOFCRQNKO-HXUWFJFHSA-N 1 0 412.559 2.310 50 10 HECARO CN1CCc2cc([C@@H](CNC(=O)C(=O)NCCc3ccccc3)[NH+]3CCCC3)ccc21 ZINC000008964143 571190849 /nfs/dbraw/zinc/19/08/49/571190849.db2.gz GXUZSSXCGNFSGO-HSZRJFAPSA-N 1 0 420.557 2.291 50 10 HECARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cnc(SC)nc3C)CC2)cc1 ZINC000006900274 536696975 /nfs/dbraw/zinc/69/69/75/536696975.db2.gz FSMWNUBQMUDVGY-UHFFFAOYSA-N 1 0 415.563 2.458 50 10 HECARO O=C(NCCC[NH+]1CCCCC1)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O ZINC000065239762 558674369 /nfs/dbraw/zinc/67/43/69/558674369.db2.gz BAUNFDGZESXAMD-UHFFFAOYSA-N 1 0 407.511 2.417 50 10 HECARO Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1 ZINC000022594397 568771302 /nfs/dbraw/zinc/77/13/02/568771302.db2.gz ONUKICRNEDBYGD-QFIPXVFZSA-N 1 0 423.561 2.104 50 10 HECARO Cc1cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)no1 ZINC000009135510 132228566 /nfs/dbraw/zinc/22/85/66/132228566.db2.gz QCZKEJZKGPQLJE-LJQANCHMSA-N 1 0 411.506 2.257 50 10 HECARO C[NH+](C)CCCNc1cc(N2CCOCC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000006661562 132312701 /nfs/dbraw/zinc/31/27/01/132312701.db2.gz KFBQJHYHDQSKRR-UHFFFAOYSA-N 1 0 408.502 2.244 50 10 HECARO COc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+](C)C ZINC000009135438 537079122 /nfs/dbraw/zinc/07/91/22/537079122.db2.gz YMDSHPQSKKMXIU-HXUWFJFHSA-N 1 0 410.518 2.435 50 10 HECARO CN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)N2CC[NH+](C)CC2)cc1 ZINC000022665035 557713851 /nfs/dbraw/zinc/71/38/51/557713851.db2.gz FELHMCSCQXDDKB-NRFANRHFSA-N 1 0 411.506 2.379 50 10 HECARO CC[C@@H](C)N1C(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C(=O)NC1=S ZINC000020533317 558384530 /nfs/dbraw/zinc/38/45/30/558384530.db2.gz CYDPXCLDYSOXNI-COYFKBPASA-N 1 0 400.548 2.166 50 10 HECARO CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)c1 ZINC000005340519 560567279 /nfs/dbraw/zinc/56/72/79/560567279.db2.gz AKVYSYWGAVIAFO-FQEVSTJZSA-N 1 0 411.506 2.069 50 10 HECARO COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1OC ZINC000005340543 560567624 /nfs/dbraw/zinc/56/76/24/560567624.db2.gz YHSKAWZPXMIOLY-GOSISDBHSA-N 1 0 414.506 2.127 50 10 HECARO Cc1cccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)c1 ZINC000022589467 568771311 /nfs/dbraw/zinc/77/13/11/568771311.db2.gz KMJAGRQLPUQXDG-JOCHJYFZSA-N 1 0 416.591 2.328 50 10 HECARO CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(F)cc3)[NH+]3CCCC3)ccc21 ZINC000008964065 571190638 /nfs/dbraw/zinc/19/06/38/571190638.db2.gz LUZVMDIQKNXTSC-JOCHJYFZSA-N 1 0 424.520 2.388 50 10 HECARO COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1 ZINC000022733580 557807529 /nfs/dbraw/zinc/80/75/29/557807529.db2.gz KZCGITMXOUASKT-HSZRJFAPSA-N 1 0 408.546 2.406 50 10 HECARO CN1CCc2cc([C@H](CNS(=O)(=O)c3cccs3)N3CC[NH+](C)CC3)ccc21 ZINC000022735776 557808252 /nfs/dbraw/zinc/80/82/52/557808252.db2.gz AHBQBYKYGSGHCB-IBGZPJMESA-N 1 0 420.604 2.007 50 10 HECARO COc1ccc(N2CC[NH+](C[C@@H](O)COC[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000019973546 558316543 /nfs/dbraw/zinc/31/65/43/558316543.db2.gz LQWIQVOWZCGHSX-TZIWHRDSSA-N 1 0 414.502 2.035 50 10 HECARO COc1cccc(-c2ccc(O)c(C[NH2+]CCc3ccc(S(N)(=O)=O)cc3)c2)n1 ZINC000020119629 558337017 /nfs/dbraw/zinc/33/70/17/558337017.db2.gz BQSRBDNBOBHEGO-UHFFFAOYSA-N 1 0 413.499 2.443 50 10 HECARO COc1ccccc1N1C(=O)C(=CNCC[NH+](C)C)C(=O)N(c2ccccc2)C1=S ZINC000020390191 558358977 /nfs/dbraw/zinc/35/89/77/558358977.db2.gz ZKFRVRAYFIKNRD-BMRADRMJSA-N 1 0 424.526 2.395 50 10 HECARO CCC(=O)N[C@H](c1nnc2n1CC[N@@H+](Cc1cc(OC)ccc1O)CC2)C(C)C ZINC000014999335 558697051 /nfs/dbraw/zinc/69/70/51/558697051.db2.gz ZJURJPIZGIEECE-FQEVSTJZSA-N 1 0 401.511 2.274 50 10 HECARO COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1OC ZINC000005098852 559244510 /nfs/dbraw/zinc/24/45/10/559244510.db2.gz RXOMVNPONLWTKJ-SFHVURJKSA-N 1 0 407.536 2.351 50 10 HECARO COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005340938 560567792 /nfs/dbraw/zinc/56/77/92/560567792.db2.gz VTHZCJQIRAHUBA-OAQYLSRUSA-N 1 0 424.545 2.331 50 10 HECARO CNC(=O)c1ccc(N2CC[C@@H]([NH2+]Cc3cc(Br)ccc3O)C2)nc1 ZINC000065256982 569208562 /nfs/dbraw/zinc/20/85/62/569208562.db2.gz WYMGHFCDDPLGLG-OAHLLOKOSA-N 1 0 405.296 2.278 50 10 HECARO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](Cc3c(O)ccc4ccccc43)CC2)C[C@H](C)O1 ZINC000037175915 569239517 /nfs/dbraw/zinc/23/95/17/569239517.db2.gz UMZAVEKJYLYGQI-CALCHBBNSA-N 1 0 419.547 2.017 50 10 HECARO CCOc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+](C)C)cc1 ZINC000008963879 571190537 /nfs/dbraw/zinc/19/05/37/571190537.db2.gz FUGVHMFBRUPIJD-NRFANRHFSA-N 1 0 410.518 2.435 50 10 HECARO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)CCn4ccnc4C)C3)CC2)cc1 ZINC000011663865 132348789 /nfs/dbraw/zinc/34/87/89/132348789.db2.gz MZBVOJPCZBDXLO-NRFANRHFSA-N 1 0 411.550 2.403 50 10 HECARO CCC[C@@H](C)NC(=O)[C@H]1CCC[N@H+](Cc2cc(=O)n3ncc(C(=O)OCC)c3[nH]2)C1 ZINC000051050677 560737550 /nfs/dbraw/zinc/73/75/50/560737550.db2.gz CSEALJNRSUVJJK-CABCVRRESA-N 1 0 417.510 2.128 50 10 HECARO COc1ccc(N2CC[NH+](C[C@H](O)COCc3cc(OC)ccc3OC)CC2)cc1 ZINC000012420278 568720483 /nfs/dbraw/zinc/72/04/83/568720483.db2.gz QKVUQTCDYXCIKL-FQEVSTJZSA-N 1 0 416.518 2.412 50 10 HECARO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2F)N2CC[NH+](C)CC2)cc1 ZINC000022589484 568771285 /nfs/dbraw/zinc/77/12/85/568771285.db2.gz KGNMKWBFZKWHFH-FQEVSTJZSA-N 1 0 420.554 2.159 50 10 HECARO O=S(=O)(NCc1ccc(N2CC[NH2+]CC2)c(F)c1)C1=Cc2ccccc2OC1 ZINC000253416074 569367120 /nfs/dbraw/zinc/36/71/20/569367120.db2.gz WCKVRSXOIHWHJQ-UHFFFAOYSA-N 1 0 403.479 2.088 50 10 HECARO CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)[NH+](C)C)ccc21 ZINC000008963845 571190429 /nfs/dbraw/zinc/19/04/29/571190429.db2.gz YUFFFUBSJRTNFU-HXUWFJFHSA-N 1 0 414.937 2.368 50 10 HECARO CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccccc3Cl)[NH+](C)C)ccc21 ZINC000008963986 571190562 /nfs/dbraw/zinc/19/05/62/571190562.db2.gz BKOLLRNETGMSGI-FQEVSTJZSA-N 1 0 414.937 2.368 50 10 HECARO CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(F)cc3)[NH+]3CCCC3)ccc21 ZINC000008964066 571190659 /nfs/dbraw/zinc/19/06/59/571190659.db2.gz LUZVMDIQKNXTSC-QFIPXVFZSA-N 1 0 424.520 2.388 50 10 HECARO COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(C[NH+](CCO)CCO)c32)cc1 ZINC000003878769 557502451 /nfs/dbraw/zinc/50/24/51/557502451.db2.gz KSVDDBXZHXNBGI-UHFFFAOYSA-N 1 0 415.446 2.348 50 10 HECARO COc1ccc(N2CC[NH+](C[C@H](O)COC[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000019973549 558316497 /nfs/dbraw/zinc/31/64/97/558316497.db2.gz LQWIQVOWZCGHSX-FPOVZHCZSA-N 1 0 414.502 2.035 50 10 HECARO COc1ccc(N2CC[NH+](C[C@H](O)COC[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000019973547 558316522 /nfs/dbraw/zinc/31/65/22/558316522.db2.gz LQWIQVOWZCGHSX-PZJWPPBQSA-N 1 0 414.502 2.035 50 10 HECARO CCCCN1C(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C(=O)NC1=S ZINC000019995936 558317684 /nfs/dbraw/zinc/31/76/84/558317684.db2.gz BYXAENNGKOBZKK-NBVRZTHBSA-N 1 0 400.548 2.168 50 10 HECARO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(CN4CCOCC4)cc3)cc2)CC1 ZINC000065363551 558974553 /nfs/dbraw/zinc/97/45/53/558974553.db2.gz GALLSGRKQFXAII-UHFFFAOYSA-N 1 0 408.546 2.201 50 10 HECARO CN(C)c1ccc([C@@H](CNC(=O)CN2CCN(Cc3ccccc3)CC2)[NH+](C)C)cc1 ZINC000061997233 560565014 /nfs/dbraw/zinc/56/50/14/560565014.db2.gz NPUOXXAGEFKBFZ-XMMPIXPASA-N 1 0 423.605 2.289 50 10 HECARO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCc2ccccc2)[NH+]2CCCC2)cc1 ZINC000005340905 560567788 /nfs/dbraw/zinc/56/77/88/560567788.db2.gz NHMIGTXTZORDAJ-JOCHJYFZSA-N 1 0 408.546 2.365 50 10 HECARO CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccs2)N2CC[NH+](C)CC2)cc1 ZINC000022589496 568771135 /nfs/dbraw/zinc/77/11/35/568771135.db2.gz XWHKEAMQBVAEMV-SFHVURJKSA-N 1 0 408.593 2.081 50 10 HECARO COc1ccc(N2CC[NH+](C[C@@H](O)COc3cc(=O)oc4ccccc34)CC2)cc1 ZINC000299838249 568783810 /nfs/dbraw/zinc/78/38/10/568783810.db2.gz TZWAZCTXSKEXFZ-GOSISDBHSA-N 1 0 410.470 2.364 50 10 HECARO CN(C)c1ccc(CNC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3O)CC2)cc1 ZINC000012588985 568867615 /nfs/dbraw/zinc/86/76/15/568867615.db2.gz WEXCFURIRNTZAY-UHFFFAOYSA-N 1 0 410.518 2.425 50 10 HECARO CC[N@H+](Cc1ccc(N(C)C)cc1)[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000007362885 569235498 /nfs/dbraw/zinc/23/54/98/569235498.db2.gz IDRSHIHDEVLKLF-OAHLLOKOSA-N 1 0 404.536 2.249 50 10 HECARO CN(C)c1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)N2CC[NH+](C)CC2)cc1 ZINC000022665039 557713787 /nfs/dbraw/zinc/71/37/87/557713787.db2.gz FELHMCSCQXDDKB-OAQYLSRUSA-N 1 0 411.506 2.379 50 10 HECARO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)[NH+](C)C)cc1 ZINC000005098853 559244500 /nfs/dbraw/zinc/24/45/00/559244500.db2.gz HREMKKMXQWKGNL-GOSISDBHSA-N 1 0 405.520 2.105 50 10 HECARO CCC[C@H](C)NC(=O)[C@H]1CCC[N@H+](Cc2cc(=O)n3ncc(C(=O)OCC)c3[nH]2)C1 ZINC000051050680 560737365 /nfs/dbraw/zinc/73/73/65/560737365.db2.gz CSEALJNRSUVJJK-GJZGRUSLSA-N 1 0 417.510 2.128 50 10 HECARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(F)cc3)[NH+](C)C)ccc21 ZINC000013008573 569406949 /nfs/dbraw/zinc/40/69/49/569406949.db2.gz COTPOGRUAPTUQR-OAQYLSRUSA-N 1 0 412.509 2.243 50 10 HECARO CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccccc3Cl)[NH+](C)C)ccc21 ZINC000008963985 571190374 /nfs/dbraw/zinc/19/03/74/571190374.db2.gz BKOLLRNETGMSGI-HXUWFJFHSA-N 1 0 414.937 2.368 50 10 HECARO CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)[NH+](C)C)ccc21 ZINC000008963923 571190485 /nfs/dbraw/zinc/19/04/85/571190485.db2.gz BGVGEUGNZADENX-LJQANCHMSA-N 1 0 402.445 2.315 50 10 HECARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)CCn4ccnc4C)C3)CC2)cc1 ZINC000011663866 132348766 /nfs/dbraw/zinc/34/87/66/132348766.db2.gz MZBVOJPCZBDXLO-OAQYLSRUSA-N 1 0 411.550 2.403 50 10 HECARO CN(C)c1ccc([C@@H](CNC(=O)c2cccc([N+](=O)[O-])c2)N2CC[NH+](C)CC2)cc1 ZINC000022664970 557713778 /nfs/dbraw/zinc/71/37/78/557713778.db2.gz HUQGMPZVOQYHTC-OAQYLSRUSA-N 1 0 411.506 2.379 50 10 HECARO COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1 ZINC000022733583 557807468 /nfs/dbraw/zinc/80/74/68/557807468.db2.gz KZCGITMXOUASKT-QHCPKHFHSA-N 1 0 408.546 2.406 50 10 HECARO COc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1 ZINC000022733710 557807564 /nfs/dbraw/zinc/80/75/64/557807564.db2.gz PCSMAOLOCOQROZ-QFIPXVFZSA-N 1 0 408.546 2.406 50 10 HECARO Cc1cccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1 ZINC000022733816 557807693 /nfs/dbraw/zinc/80/76/93/557807693.db2.gz RSQCKQCXBKLJRX-XMMPIXPASA-N 1 0 422.573 2.471 50 10 HECARO COc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1 ZINC000022589051 568770982 /nfs/dbraw/zinc/77/09/82/568770982.db2.gz KBCLUACYRAKVOW-HSZRJFAPSA-N 1 0 410.562 2.409 50 10 HECARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)CCN4CCCCO4)C3)CC2)cc1 ZINC000055088824 569387283 /nfs/dbraw/zinc/38/72/83/569387283.db2.gz JUAJUELZFWYFCD-OAQYLSRUSA-N 1 0 416.566 2.226 50 10 HECARO Cc1cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)no1 ZINC000013007887 569406799 /nfs/dbraw/zinc/40/67/99/569406799.db2.gz DWNNJGICPUNAHI-LJQANCHMSA-N 1 0 411.506 2.257 50 10 HECARO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1 ZINC000021042728 568659926 /nfs/dbraw/zinc/65/99/26/568659926.db2.gz ZNGGNZGLSSUWAQ-QFIPXVFZSA-N 1 0 416.591 2.328 50 10 HECARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccon3)[NH+]3CCCCC3)ccc21 ZINC000009138154 536397171 /nfs/dbraw/zinc/39/71/71/536397171.db2.gz HMDYVHAUDLORGD-IBGZPJMESA-N 1 0 411.506 2.339 50 10 HECARO Cc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1 ZINC000022733806 557807647 /nfs/dbraw/zinc/80/76/47/557807647.db2.gz YAYXTEWRILTXHM-QHCPKHFHSA-N 1 0 422.573 2.471 50 10 HECARO CCC[C@H](C)NC(=O)[C@@H]1CCC[N@H+](Cc2cc(=O)n3ncc(C(=O)OCC)c3[nH]2)C1 ZINC000051050673 560737130 /nfs/dbraw/zinc/73/71/30/560737130.db2.gz CSEALJNRSUVJJK-LSDHHAIUSA-N 1 0 417.510 2.128 50 10 HECARO O=C(Cc1cccc(F)c1)NCc1nnc2n1CC[N@@H+](Cc1ccccc1O)CC2 ZINC000020773732 558411406 /nfs/dbraw/zinc/41/14/06/558411406.db2.gz ZFGXKCUXCDFINA-UHFFFAOYSA-N 1 0 409.465 2.040 50 10 HECARO COc1ccc(N2CC[NH+](C[C@@H](O)COCCOc3cccc(OC)c3)CC2)cc1 ZINC000023224705 559062641 /nfs/dbraw/zinc/06/26/41/559062641.db2.gz YIGSQKAADPCYMC-HXUWFJFHSA-N 1 0 416.518 2.282 50 10 HECARO Cc1ccc2nc(NCCC[NH+](C)C)c(/C=C3\SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000002712984 568802341 /nfs/dbraw/zinc/80/23/41/568802341.db2.gz NSHXLEIMOGWPKS-UVTDQMKNSA-N 1 0 417.560 2.198 50 10 HECARO COc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+](C)C ZINC000009135439 537078213 /nfs/dbraw/zinc/07/82/13/537078213.db2.gz YMDSHPQSKKMXIU-FQEVSTJZSA-N 1 0 410.518 2.435 50 10 HECARO CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)[NH+](C)C)cc1 ZINC000005340208 560567291 /nfs/dbraw/zinc/56/72/91/560567291.db2.gz RVTYWTFRACWUEI-IBGZPJMESA-N 1 0 402.926 2.441 50 10 HECARO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(F)c2)N2CC[NH+](C)CC2)cc1 ZINC000021754733 568752150 /nfs/dbraw/zinc/75/21/50/568752150.db2.gz DYQFQSWFSJUIDX-OAQYLSRUSA-N 1 0 420.554 2.159 50 10 HECARO C[C@H]1CN(S(=O)(=O)N2CC[NH+](Cc3c(O)ccc4ccccc43)CC2)C[C@H](C)O1 ZINC000037175918 569239509 /nfs/dbraw/zinc/23/95/09/569239509.db2.gz UMZAVEKJYLYGQI-IRXDYDNUSA-N 1 0 419.547 2.017 50 10 HECARO CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(F)ccc3F)[NH+](C)C)ccc21 ZINC000008963915 571190566 /nfs/dbraw/zinc/19/05/66/571190566.db2.gz FEOYIOUKOOULRP-LJQANCHMSA-N 1 0 402.445 2.315 50 10 HECARO CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccccc3)[NH+]3CCCC3)ccc21 ZINC000008964027 571190668 /nfs/dbraw/zinc/19/06/68/571190668.db2.gz NPWVBUOHQYESHF-JOCHJYFZSA-N 1 0 406.530 2.248 50 10 HECARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccon3)[NH+]3CCCCC3)ccc21 ZINC000009138151 132228344 /nfs/dbraw/zinc/22/83/44/132228344.db2.gz HMDYVHAUDLORGD-LJQANCHMSA-N 1 0 411.506 2.339 50 10 HECARO CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCCCC1 ZINC000009138442 535146714 /nfs/dbraw/zinc/14/67/14/535146714.db2.gz DFNOWKHLUIPFFS-NRFANRHFSA-N 1 0 400.567 2.484 50 10 HECARO COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1 ZINC000022733727 557807586 /nfs/dbraw/zinc/80/75/86/557807586.db2.gz WVMCIJYFOLLZLY-QHCPKHFHSA-N 1 0 408.546 2.406 50 10 HECARO COc1ccc(N2CC[NH+](C[C@@H](O)COCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020109786 558335016 /nfs/dbraw/zinc/33/50/16/558335016.db2.gz BSEHHVRCVOMOPP-LJQANCHMSA-N 1 0 400.475 2.124 50 10 HECARO Cc1cccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)c1 ZINC000022589461 568771217 /nfs/dbraw/zinc/77/12/17/568771217.db2.gz KMJAGRQLPUQXDG-QFIPXVFZSA-N 1 0 416.591 2.328 50 10 HECARO CN1CCc2cc([C@@H](CNS(=O)(=O)c3cccs3)N3CC[NH+](C)CC3)ccc21 ZINC000022735779 557808386 /nfs/dbraw/zinc/80/83/86/557808386.db2.gz AHBQBYKYGSGHCB-LJQANCHMSA-N 1 0 420.604 2.007 50 10 HECARO COc1ccc(N2CC[NH+](C[C@H](O)COCc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000019901746 558305137 /nfs/dbraw/zinc/30/51/37/558305137.db2.gz GZYVNEPQTVORGM-FQEVSTJZSA-N 1 0 416.518 2.412 50 10 HECARO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)[NH+](C)C)cc1 ZINC000005098854 559244514 /nfs/dbraw/zinc/24/45/14/559244514.db2.gz HREMKKMXQWKGNL-SFHVURJKSA-N 1 0 405.520 2.105 50 10 HECARO CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)c1 ZINC000005340521 560567288 /nfs/dbraw/zinc/56/72/88/560567288.db2.gz AKVYSYWGAVIAFO-HXUWFJFHSA-N 1 0 411.506 2.069 50 10 HECARO COc1ccc(N2CC[NH+](C[C@@H](O)COCc3cc(OC)ccc3OC)CC2)cc1 ZINC000012420275 568720405 /nfs/dbraw/zinc/72/04/05/568720405.db2.gz QKVUQTCDYXCIKL-HXUWFJFHSA-N 1 0 416.518 2.412 50 10 HECARO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccs2)N2CC[NH+](C)CC2)cc1 ZINC000022589503 568771315 /nfs/dbraw/zinc/77/13/15/568771315.db2.gz XWHKEAMQBVAEMV-GOSISDBHSA-N 1 0 408.593 2.081 50 10 HECARO COc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+](C)C)c1 ZINC000013008673 569407025 /nfs/dbraw/zinc/40/70/25/569407025.db2.gz PLHPLWZVBQRXFD-NRFANRHFSA-N 1 0 410.518 2.435 50 10 HECARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3cc(F)ccc3F)[NH+](C)C)ccc21 ZINC000008963916 571190513 /nfs/dbraw/zinc/19/05/13/571190513.db2.gz FEOYIOUKOOULRP-IBGZPJMESA-N 1 0 402.445 2.315 50 10 HECARO COc1ccc(N2CCN(C(=O)CC[NH+]3CCN(c4nccs4)CC3)CC2)cc1 ZINC000012540599 536679103 /nfs/dbraw/zinc/67/91/03/536679103.db2.gz MFDXNHADOGIMSS-UHFFFAOYSA-N 1 0 415.563 2.013 50 10 HECARO COc1ccc(N2CC[NH+](CCNc3nc4ccc(C)cc4n4nnnc34)CC2)cc1 ZINC000006901110 536699056 /nfs/dbraw/zinc/69/90/56/536699056.db2.gz ACBUQBMYBAJGJL-UHFFFAOYSA-N 1 0 418.505 2.224 50 10 HECARO Cc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1 ZINC000022733822 557807600 /nfs/dbraw/zinc/80/76/00/557807600.db2.gz VFUMAKRJHUZEAK-XMMPIXPASA-N 1 0 422.573 2.471 50 10 HECARO COc1ccc(N2CC[NH+](C[C@@H](O)COCc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000019901744 558305111 /nfs/dbraw/zinc/30/51/11/558305111.db2.gz GZYVNEPQTVORGM-HXUWFJFHSA-N 1 0 416.518 2.412 50 10 HECARO CC1N=[N+]([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(OC(F)(F)F)cc1 ZINC000340839122 560538667 /nfs/dbraw/zinc/53/86/67/560538667.db2.gz HIWHSVUMJMATTC-LBPRGKRZSA-N 1 0 403.382 2.124 50 10 HECARO CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccccc2Cl)[NH+](C)C)cc1 ZINC000005340469 560567307 /nfs/dbraw/zinc/56/73/07/560567307.db2.gz XEMWSWDWAHONJA-IBGZPJMESA-N 1 0 402.926 2.441 50 10 HECARO CCOC(=O)c1cnn2c1[nH]c(CN1CC[NH+](Cc3ccccc3C)CC1)cc2=O ZINC000103240691 560840475 /nfs/dbraw/zinc/84/04/75/560840475.db2.gz IFWOKTGZBGEHFP-UHFFFAOYSA-N 1 0 409.490 2.238 50 10 HECARO Cc1cccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1 ZINC000022733812 557807605 /nfs/dbraw/zinc/80/76/05/557807605.db2.gz RSQCKQCXBKLJRX-DEOSSOPVSA-N 1 0 422.573 2.471 50 10 HECARO COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1OC ZINC000005098851 559244534 /nfs/dbraw/zinc/24/45/34/559244534.db2.gz RXOMVNPONLWTKJ-GOSISDBHSA-N 1 0 407.536 2.351 50 10 HECARO CC1N=[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(OC(F)(F)F)cc1 ZINC000340839034 560538728 /nfs/dbraw/zinc/53/87/28/560538728.db2.gz HIWHSVUMJMATTC-GFCCVEGCSA-N 1 0 403.382 2.124 50 10 HECARO CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc1 ZINC000005340530 560567275 /nfs/dbraw/zinc/56/72/75/560567275.db2.gz XRDVCVKHPZTKEY-HXUWFJFHSA-N 1 0 411.506 2.069 50 10 HECARO COc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1 ZINC000022589045 568771058 /nfs/dbraw/zinc/77/10/58/568771058.db2.gz KBCLUACYRAKVOW-QHCPKHFHSA-N 1 0 410.562 2.409 50 10 HECARO COc1ccc(N2CC[NH+](CCNc3ncnc4c3nc3n4CCCC3)CC2)cc1 ZINC000006899876 536698424 /nfs/dbraw/zinc/69/84/24/536698424.db2.gz RUFPYMDTQNRBKE-UHFFFAOYSA-N 1 0 407.522 2.405 50 10 HECARO CN(C)c1ccc([C@H](CNC(=O)c2cccc([N+](=O)[O-])c2)N2CC[NH+](C)CC2)cc1 ZINC000022664968 557713861 /nfs/dbraw/zinc/71/38/61/557713861.db2.gz HUQGMPZVOQYHTC-NRFANRHFSA-N 1 0 411.506 2.379 50 10 HECARO CC[C@H](C)N1C(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C(=O)NC1=S ZINC000020533318 558384589 /nfs/dbraw/zinc/38/45/89/558384589.db2.gz CYDPXCLDYSOXNI-VUODPORTSA-N 1 0 400.548 2.166 50 10 HECARO COC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)c1O ZINC000012820062 568991808 /nfs/dbraw/zinc/99/18/08/568991808.db2.gz JRWLGIHGMIIUFL-KRWDZBQOSA-N 1 0 412.486 2.403 50 10 HECARO COc1ccc(N2CC[NH+](CCC(=O)Nc3ccc4c(c3)OCC(=O)N4C)CC2)cc1 ZINC000071297208 569252518 /nfs/dbraw/zinc/25/25/18/569252518.db2.gz KBMHRXOEWFBCKF-UHFFFAOYSA-N 1 0 424.501 2.201 50 10 HECARO CCOc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+](C)C ZINC000008963989 571190675 /nfs/dbraw/zinc/19/06/75/571190675.db2.gz SODWMWBHRKXGAW-FQEVSTJZSA-N 1 0 410.518 2.435 50 10 HECARO C[N@H+](CCO)CCNc1cc(N2CCOCC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000004961919 132297013 /nfs/dbraw/zinc/29/70/13/132297013.db2.gz KJPHOIKSFOKIKM-UHFFFAOYSA-N 1 0 422.485 2.212 50 10 HECARO COc1ccc(N2CC[NH+](C[C@@H](O)COC[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000019973548 558316512 /nfs/dbraw/zinc/31/65/12/558316512.db2.gz LQWIQVOWZCGHSX-CTNGQTDRSA-N 1 0 414.502 2.035 50 10 HECARO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1 ZINC000022594344 568771145 /nfs/dbraw/zinc/77/11/45/568771145.db2.gz BXTNWJWKSTVBBB-QFIPXVFZSA-N 1 0 423.561 2.104 50 10 HECARO Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)c1 ZINC000022594364 568771212 /nfs/dbraw/zinc/77/12/12/568771212.db2.gz KMSOIIBAVPBZFW-JOCHJYFZSA-N 1 0 423.561 2.104 50 10 HECARO