smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCn1c(C)c(C)c2cc(C(=O)Nc3ccc(-n4cc[nH+]c4)c(F)c3)ccc21 ZINC000483469007 899111812 /nfs/dbraw/zinc/11/18/12/899111812.db2.gz YWGZQSQQZMSLLX-UHFFFAOYSA-N 1 2 406.461 4.482 20 10 HICDLO COCCn1c(C)c(C)c2cc(C(=O)NCc3ccccc3Cn3cc[nH+]c3)ccc21 ZINC000484934082 900305475 /nfs/dbraw/zinc/30/54/75/900305475.db2.gz LVLUOWQPRIAYFD-UHFFFAOYSA-N 1 2 416.525 4.079 20 10 HICDLO Cc1cc(C(=O)Nc2nc(C[N@H+]3CCC[C@H](C)C3)cs2)c(C)n1-c1ccccn1 ZINC000107925540 852809474 /nfs/dbraw/zinc/80/94/74/852809474.db2.gz OGJXSJPVISEHER-HNNXBMFYSA-N 1 2 409.559 4.430 20 10 HICDLO Cc1cc(C(=O)Nc2nc(C[N@@H+]3CCC[C@H](C)C3)cs2)c(C)n1-c1ccccn1 ZINC000107925540 852809477 /nfs/dbraw/zinc/80/94/77/852809477.db2.gz OGJXSJPVISEHER-HNNXBMFYSA-N 1 2 409.559 4.430 20 10 HICDLO CC(C)(C)OC(=O)N1CCC[C@@](C)(C[NH2+]Cc2cccc(Br)c2O)C1 ZINC000378885765 855423769 /nfs/dbraw/zinc/42/37/69/855423769.db2.gz LIIJAIPFDKWTGT-IBGZPJMESA-N 1 2 413.356 4.282 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)N[C@@H]1CC[N@H+](C)[C@H]1c1ccc(F)c(F)c1 ZINC000472137229 886931254 /nfs/dbraw/zinc/93/12/54/886931254.db2.gz WKQJZPJJRUBLRL-KNQAVFIVSA-N 1 2 412.484 4.010 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)N[C@@H]1CC[N@@H+](C)[C@H]1c1ccc(F)c(F)c1 ZINC000472137229 886931271 /nfs/dbraw/zinc/93/12/71/886931271.db2.gz WKQJZPJJRUBLRL-KNQAVFIVSA-N 1 2 412.484 4.010 20 10 HICDLO COc1ccc(N2CC[NH+](CC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1 ZINC000057547951 850666969 /nfs/dbraw/zinc/66/69/69/850666969.db2.gz ZVWGISDRAYNHQF-UHFFFAOYSA-N 1 2 401.510 4.123 20 10 HICDLO Cc1cc(C(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c(C)n1-c1cccc(C)c1 ZINC000216689271 853857966 /nfs/dbraw/zinc/85/79/66/853857966.db2.gz UVZUXIOBYUXXDL-UHFFFAOYSA-N 1 2 403.526 4.487 20 10 HICDLO COc1ccc(OCc2nc(C[NH2+]Cc3ccc(N(C)C)c(F)c3)cs2)cc1 ZINC000237446452 854035148 /nfs/dbraw/zinc/03/51/48/854035148.db2.gz QRJXEYYUQDJMRS-UHFFFAOYSA-N 1 2 401.507 4.226 20 10 HICDLO COc1cc(OC)cc([C@H]([NH2+]Cc2ccc(N3CCCCC3)cc2)c2nccn2C)c1 ZINC000237466516 854038125 /nfs/dbraw/zinc/03/81/25/854038125.db2.gz WWOITHFLSAQXBB-DEOSSOPVSA-N 1 2 420.557 4.307 20 10 HICDLO CN(c1ccc(CNc2cc(N3CCC[C@H](CO)C3)nc[nH+]2)cc1)C1CCCCC1 ZINC000301244036 854337357 /nfs/dbraw/zinc/33/73/57/854337357.db2.gz NJBAZSJJHWCUPZ-FQEVSTJZSA-N 1 2 409.578 4.066 20 10 HICDLO CN(c1ccc(CNc2cc(N3CCC[C@H](CO)C3)[nH+]cn2)cc1)C1CCCCC1 ZINC000301244036 854337363 /nfs/dbraw/zinc/33/73/63/854337363.db2.gz NJBAZSJJHWCUPZ-FQEVSTJZSA-N 1 2 409.578 4.066 20 10 HICDLO COc1ccc(C[NH+]2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)cn1 ZINC000095586649 852546020 /nfs/dbraw/zinc/54/60/20/852546020.db2.gz CUMJZCQZYBSCRO-UHFFFAOYSA-N 1 2 400.482 4.221 20 10 HICDLO COc1cccc([C@@H](C)[NH+]2CCN(C(=O)c3cc(C)n(-c4ccccn4)c3C)CC2)c1 ZINC000216852642 853859363 /nfs/dbraw/zinc/85/93/63/853859363.db2.gz OXRHKJBFMVCMIM-LJQANCHMSA-N 1 2 418.541 4.017 20 10 HICDLO CC1CCN(c2ccc(CNC(=O)NCc3cc[nH+]c(N4CCCCC4)c3)cc2)CC1 ZINC000303416814 854919151 /nfs/dbraw/zinc/91/91/51/854919151.db2.gz WUCMPXMDDFRPQX-UHFFFAOYSA-N 1 2 421.589 4.308 20 10 HICDLO Cc1cc(C(=O)Nc2cccc(C[NH+]3CCOCC3)c2)c(C)n1-c1ccccc1C ZINC000109343109 852955622 /nfs/dbraw/zinc/95/56/22/852955622.db2.gz NIRURYWFPAGAAD-UHFFFAOYSA-N 1 2 403.526 4.487 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)Nc1ccccc1C[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000471193728 885763400 /nfs/dbraw/zinc/76/34/00/885763400.db2.gz ITQKONRJXUMPNB-ROUUACIJSA-N 1 2 420.557 4.418 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)N[C@H]1CC[N@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000472137230 886931165 /nfs/dbraw/zinc/93/11/65/886931165.db2.gz WKQJZPJJRUBLRL-SIKLNZKXSA-N 1 2 412.484 4.010 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)N[C@H]1CC[N@@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000472137230 886931172 /nfs/dbraw/zinc/93/11/72/886931172.db2.gz WKQJZPJJRUBLRL-SIKLNZKXSA-N 1 2 412.484 4.010 20 10 HICDLO Cc1cc(C(=O)C[NH+]2CCC(c3nc(C)no3)CC2)c(C)n1-c1ccc(C)c(F)c1 ZINC000110985246 853179664 /nfs/dbraw/zinc/17/96/64/853179664.db2.gz WASHUBFPSPOKEN-UHFFFAOYSA-N 1 2 410.493 4.295 20 10 HICDLO CC(C)(C)n1ncc2c1nc[nH+]c2N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1 ZINC000301899455 854488403 /nfs/dbraw/zinc/48/84/03/854488403.db2.gz TWALKHJHXCHDLO-AWEZNQCLSA-N 1 2 416.476 4.264 20 10 HICDLO CCN(CC)c1ccc(CNC(=O)NCc2cc[nH+]c(N3CCCCC3)c2)cc1F ZINC000303341981 854882173 /nfs/dbraw/zinc/88/21/73/854882173.db2.gz LTMMRJJFBGHWHR-UHFFFAOYSA-N 1 2 413.541 4.057 20 10 HICDLO CC(C)(C)OC(=O)N1CC[C@H]([NH2+]Cc2cccc(Br)c2O)C(C)(C)C1 ZINC000390064928 855453543 /nfs/dbraw/zinc/45/35/43/855453543.db2.gz LHECMBPRWKFHTO-HNNXBMFYSA-N 1 2 413.356 4.280 20 10 HICDLO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1 ZINC000038398270 848176843 /nfs/dbraw/zinc/17/68/43/848176843.db2.gz LEUMJQLPEVIXIV-JOCHJYFZSA-N 1 2 411.596 4.140 20 10 HICDLO CN(C)c1ccc(CNC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1 ZINC000038398270 848176850 /nfs/dbraw/zinc/17/68/50/848176850.db2.gz LEUMJQLPEVIXIV-JOCHJYFZSA-N 1 2 411.596 4.140 20 10 HICDLO CCOC(=O)c1c[nH+]c2ccccc2c1NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000301066526 854285525 /nfs/dbraw/zinc/28/55/25/854285525.db2.gz AQXDVDUSKHLXML-UHFFFAOYSA-N 1 2 423.488 4.124 20 10 HICDLO CCN(CC)c1ccc(CNC(=O)CSCc2cn3cc(C)ccc3[nH+]2)cc1F ZINC000303545743 855032083 /nfs/dbraw/zinc/03/20/83/855032083.db2.gz IUZAVHPVYCPDBO-UHFFFAOYSA-N 1 2 414.550 4.178 20 10 HICDLO CC(C)(C)OC(=O)N1CC[C@@H]([NH2+]Cc2cccc(Br)c2O)C(C)(C)C1 ZINC000390064931 855453521 /nfs/dbraw/zinc/45/35/21/855453521.db2.gz LHECMBPRWKFHTO-OAHLLOKOSA-N 1 2 413.356 4.280 20 10 HICDLO COCCn1c(C)c(C)c2cc(C(=O)NCc3cccc(Cn4cc[nH+]c4)c3)ccc21 ZINC000484782029 900192022 /nfs/dbraw/zinc/19/20/22/900192022.db2.gz ZAWFJIISAMZOMZ-UHFFFAOYSA-N 1 2 416.525 4.079 20 10 HICDLO Cc1cc(C(=O)C[NH+]2CCC(O)CC2)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1 ZINC000026858856 847209645 /nfs/dbraw/zinc/20/96/45/847209645.db2.gz FHTOHQSNCAOSBY-UHFFFAOYSA-N 1 2 414.855 4.406 20 10 HICDLO COc1cccc([C@H](C)[NH+]2CCN(C(=O)c3cc(C)n(-c4ccccn4)c3C)CC2)c1 ZINC000216852666 853859646 /nfs/dbraw/zinc/85/96/46/853859646.db2.gz OXRHKJBFMVCMIM-IBGZPJMESA-N 1 2 418.541 4.017 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)N1CCC(c2[nH+]cc3n2CCCC3)CC1 ZINC000472232307 887037555 /nfs/dbraw/zinc/03/75/55/887037555.db2.gz IZQGXXYSEXNIAL-UHFFFAOYSA-N 1 2 405.546 4.109 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)N[C@@H]1c2ccccc2CC[C@@H]1n1cc[nH+]c1 ZINC000472244909 887054976 /nfs/dbraw/zinc/05/49/76/887054976.db2.gz URACQPCFCKCKMA-LADGPHEKSA-N 1 2 413.525 4.411 20 10 HICDLO CC(=O)c1ccc(N2C(=O)C(=Cc3ccc(-n4cc[nH+]c4)cc3)SC2=S)cc1 ZINC000028964855 847484104 /nfs/dbraw/zinc/48/41/04/847484104.db2.gz UOZXZQOVTYWBHL-XDHOZWIPSA-N 1 2 405.504 4.481 20 10 HICDLO Cc1cc2[nH]ncc2cc1NC(=O)Cn1c2ccccc2c2c1CC[N@@H+](C(C)C)C2 ZINC000444365575 868790984 /nfs/dbraw/zinc/79/09/84/868790984.db2.gz BCBMNCXEBZYLPM-UHFFFAOYSA-N 1 2 401.514 4.231 20 10 HICDLO Cc1cc2[nH]ncc2cc1NC(=O)Cn1c2ccccc2c2c1CC[N@H+](C(C)C)C2 ZINC000444365575 868791013 /nfs/dbraw/zinc/79/10/13/868791013.db2.gz BCBMNCXEBZYLPM-UHFFFAOYSA-N 1 2 401.514 4.231 20 10 HICDLO CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)cc1 ZINC000007215854 845286010 /nfs/dbraw/zinc/28/60/10/845286010.db2.gz IELYSVUBKWKPID-HXUWFJFHSA-N 1 2 408.571 4.158 20 10 HICDLO CN(C)c1ccc(CN(C)C(=O)C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)cc1 ZINC000007215854 845286017 /nfs/dbraw/zinc/28/60/17/845286017.db2.gz IELYSVUBKWKPID-HXUWFJFHSA-N 1 2 408.571 4.158 20 10 HICDLO O=C(C[N@H+](Cc1ccco1)Cc1ccccc1O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000096970816 852565931 /nfs/dbraw/zinc/56/59/31/852565931.db2.gz FMUBYSYSDXICFI-UHFFFAOYSA-N 1 2 415.833 4.188 20 10 HICDLO O=C(C[N@@H+](Cc1ccco1)Cc1ccccc1O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000096970816 852565934 /nfs/dbraw/zinc/56/59/34/852565934.db2.gz FMUBYSYSDXICFI-UHFFFAOYSA-N 1 2 415.833 4.188 20 10 HICDLO CC(=O)c1ccc(N2CC[NH+](Cc3cc(C(C)(C)C)cc(O)c3O)CC2)c(F)c1 ZINC000015285394 846028082 /nfs/dbraw/zinc/02/80/82/846028082.db2.gz OMMDUUDNMBWVNP-UHFFFAOYSA-N 1 2 400.494 4.059 20 10 HICDLO O=C1/C(=C/c2ccc(-c3ccccc3)cc2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000028836141 847467458 /nfs/dbraw/zinc/46/74/58/847467458.db2.gz YDBLOIYJTYOPDX-FXBPSFAMSA-N 1 2 424.591 4.277 20 10 HICDLO CCN(CC)c1ccc(C[NH2+][C@H](c2nccn2C)c2cc(OC)cc(OC)c2)cc1 ZINC000030648826 847752235 /nfs/dbraw/zinc/75/22/35/847752235.db2.gz XHWICCRVEILCOU-QHCPKHFHSA-N 1 2 408.546 4.163 20 10 HICDLO CC(C)(C)n1ncc2c1nc[nH+]c2N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1 ZINC000301899456 854488334 /nfs/dbraw/zinc/48/83/34/854488334.db2.gz TWALKHJHXCHDLO-CQSZACIVSA-N 1 2 416.476 4.264 20 10 HICDLO COc1cc(OC)cc([C@@H]([NH2+]Cc2ccc(N3CCCCC3)cc2)c2nccn2C)c1 ZINC000237462490 854038198 /nfs/dbraw/zinc/03/81/98/854038198.db2.gz WWOITHFLSAQXBB-XMMPIXPASA-N 1 2 420.557 4.307 20 10 HICDLO Cc1cc(C(=O)N[C@@H]2CCC[N@H+](Cc3c(F)cccc3F)C2)c(C)n1-c1ccccn1 ZINC000303434013 854934555 /nfs/dbraw/zinc/93/45/55/854934555.db2.gz ANECVSTYAKPYCR-GOSISDBHSA-N 1 2 424.495 4.162 20 10 HICDLO Cc1cc(C(=O)N[C@@H]2CCC[N@@H+](Cc3c(F)cccc3F)C2)c(C)n1-c1ccccn1 ZINC000303434013 854934564 /nfs/dbraw/zinc/93/45/64/854934564.db2.gz ANECVSTYAKPYCR-GOSISDBHSA-N 1 2 424.495 4.162 20 10 HICDLO CC(C)c1ccc(-c2noc(C[N@H+](C)Cc3ccc(N4CCOCC4)cc3)n2)cc1 ZINC000015571860 846065367 /nfs/dbraw/zinc/06/53/67/846065367.db2.gz DBDBQUHWHFBJMY-UHFFFAOYSA-N 1 2 406.530 4.329 20 10 HICDLO CC(C)c1ccc(-c2noc(C[N@@H+](C)Cc3ccc(N4CCOCC4)cc3)n2)cc1 ZINC000015571860 846065372 /nfs/dbraw/zinc/06/53/72/846065372.db2.gz DBDBQUHWHFBJMY-UHFFFAOYSA-N 1 2 406.530 4.329 20 10 HICDLO COc1ccc(CN2C(=O)/C(=C\c3ccc(-n4cc[nH+]c4)cc3)SC2=S)cc1 ZINC000028964762 847484211 /nfs/dbraw/zinc/48/42/11/847484211.db2.gz OFCMZNCXOKKLHL-XDHOZWIPSA-N 1 2 407.520 4.282 20 10 HICDLO CC1CCN(c2ccc(CNC(=O)NCc3ccc(-n4cc[nH+]c4)c(F)c3)cc2)CC1 ZINC000303360790 854891841 /nfs/dbraw/zinc/89/18/41/854891841.db2.gz HDNMKSBXFIUIDB-UHFFFAOYSA-N 1 2 421.520 4.247 20 10 HICDLO Cc1cc(C(=O)N[C@H]2CCC[N@H+](Cc3c(F)cccc3F)C2)c(C)n1-c1ccccn1 ZINC000303434015 854934846 /nfs/dbraw/zinc/93/48/46/854934846.db2.gz ANECVSTYAKPYCR-SFHVURJKSA-N 1 2 424.495 4.162 20 10 HICDLO Cc1cc(C(=O)N[C@H]2CCC[N@@H+](Cc3c(F)cccc3F)C2)c(C)n1-c1ccccn1 ZINC000303434015 854934851 /nfs/dbraw/zinc/93/48/51/854934851.db2.gz ANECVSTYAKPYCR-SFHVURJKSA-N 1 2 424.495 4.162 20 10 HICDLO COCCn1c(C)c(C)c2cc(C(=O)NCc3cc[nH+]c(N4CCCCC4)c3)ccc21 ZINC000482881740 898495930 /nfs/dbraw/zinc/49/59/30/898495930.db2.gz YSVWFQSCWZBZSP-UHFFFAOYSA-N 1 2 420.557 4.220 20 10 HICDLO CN(Cc1c(F)cccc1Cl)C(=O)C[N@H+](Cc1ccco1)Cc1ccccc1O ZINC000096970859 852565898 /nfs/dbraw/zinc/56/58/98/852565898.db2.gz HASNJXAJZRCWPO-UHFFFAOYSA-N 1 2 416.880 4.439 20 10 HICDLO CN(Cc1c(F)cccc1Cl)C(=O)C[N@@H+](Cc1ccco1)Cc1ccccc1O ZINC000096970859 852565904 /nfs/dbraw/zinc/56/59/04/852565904.db2.gz HASNJXAJZRCWPO-UHFFFAOYSA-N 1 2 416.880 4.439 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)Nc1ccccc1OCCn1cc[nH+]c1 ZINC000471285837 885867935 /nfs/dbraw/zinc/86/79/35/885867935.db2.gz BBRKVWGJBYUXSN-UHFFFAOYSA-N 1 2 403.486 4.084 20 10 HICDLO CCN(CC1CCN(c2cccc[nH+]2)CC1)C(=O)NCc1c(C)c2ccccc2n1C ZINC000472236723 887043408 /nfs/dbraw/zinc/04/34/08/887043408.db2.gz BNJMSSSKFXFSET-UHFFFAOYSA-N 1 2 419.573 4.330 20 10 HICDLO CC(C)[N@@H+]1CCc2c(c3ccccc3n2Cc2nc(-c3ccc4[nH]cnc4c3)no2)C1 ZINC000554807807 942251191 /nfs/dbraw/zinc/25/11/91/942251191.db2.gz RYENENDYDRDDDV-UHFFFAOYSA-N 1 2 412.497 4.382 20 10 HICDLO CC(C)[N@H+]1CCc2c(c3ccccc3n2Cc2nc(-c3ccc4[nH]cnc4c3)no2)C1 ZINC000554807807 942251196 /nfs/dbraw/zinc/25/11/96/942251196.db2.gz RYENENDYDRDDDV-UHFFFAOYSA-N 1 2 412.497 4.382 20 10 HICDLO Cc1cc(C(=O)Nc2nc(C[N@H+]3CCC[C@@H](C)C3)cs2)c(C)n1-c1ccccn1 ZINC000107925543 852809552 /nfs/dbraw/zinc/80/95/52/852809552.db2.gz OGJXSJPVISEHER-OAHLLOKOSA-N 1 2 409.559 4.430 20 10 HICDLO Cc1cc(C(=O)Nc2nc(C[N@@H+]3CCC[C@@H](C)C3)cs2)c(C)n1-c1ccccn1 ZINC000107925543 852809556 /nfs/dbraw/zinc/80/95/56/852809556.db2.gz OGJXSJPVISEHER-OAHLLOKOSA-N 1 2 409.559 4.430 20 10 HICDLO Cc1cc(C(=O)C[NH+]2CCC(C(=O)N3CCCCC3)CC2)c(C)n1-c1ccc(C)cc1 ZINC000302749676 854620766 /nfs/dbraw/zinc/62/07/66/854620766.db2.gz JUEIOBVMXXWZOY-UHFFFAOYSA-N 1 2 421.585 4.310 20 10 HICDLO C[N@@H+](Cc1ccc(N2CCCCC2)cc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 ZINC000008307659 845510682 /nfs/dbraw/zinc/51/06/82/845510682.db2.gz WVBLSPXBQMJZIF-UHFFFAOYSA-N 1 2 408.571 4.096 20 10 HICDLO C[N@H+](Cc1ccc(N2CCCCC2)cc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 ZINC000008307659 845510697 /nfs/dbraw/zinc/51/06/97/845510697.db2.gz WVBLSPXBQMJZIF-UHFFFAOYSA-N 1 2 408.571 4.096 20 10 HICDLO COc1ccc(-n2c(C)cc(C(=O)NCc3ccccc3Cn3cc[nH+]c3)c2C)cc1 ZINC000025666417 847017752 /nfs/dbraw/zinc/01/77/52/847017752.db2.gz UKOSOGNFFAQPPJ-UHFFFAOYSA-N 1 2 414.509 4.278 20 10 HICDLO CC(C)(C)OC(=O)N1CCC[C@](C)(C[NH2+]Cc2cccc(Br)c2O)C1 ZINC000378885772 855423878 /nfs/dbraw/zinc/42/38/78/855423878.db2.gz LIIJAIPFDKWTGT-LJQANCHMSA-N 1 2 413.356 4.282 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)Nc1ccccc1C[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000471193727 885763226 /nfs/dbraw/zinc/76/32/26/885763226.db2.gz ITQKONRJXUMPNB-QZTJIDSGSA-N 1 2 420.557 4.418 20 10 HICDLO COc1ccc(-n2c(C)cc(C(=O)NCc3cccc(Cn4cc[nH+]c4)c3)c2C)cc1 ZINC000024750410 846863205 /nfs/dbraw/zinc/86/32/05/846863205.db2.gz QYCUCVOQOLMIKW-UHFFFAOYSA-N 1 2 414.509 4.278 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)Nc1cccc([C@H](C)[NH+]2CCOCC2)c1 ZINC000471271561 885849926 /nfs/dbraw/zinc/84/99/26/885849926.db2.gz CCVWWYMBOKUTKO-SFHVURJKSA-N 1 2 406.530 4.202 20 10 HICDLO COCCn1c(C)c(C)c2cc(C(=O)NCc3ccc(-n4cc[nH+]c4)c(F)c3)ccc21 ZINC000483347782 898980442 /nfs/dbraw/zinc/98/04/42/898980442.db2.gz JNVMWLMQCQFADW-UHFFFAOYSA-N 1 2 420.488 4.159 20 10 HICDLO COCCn1c(C)c(C)c2cc(C(=O)N(C)Cc3[nH+]cc(C)c(OC)c3C)ccc21 ZINC000486130366 901317970 /nfs/dbraw/zinc/31/79/70/901317970.db2.gz APTFQFRGCDVGDM-UHFFFAOYSA-N 1 2 409.530 4.197 20 10 HICDLO COc1ccc(-n2c(C)cc(C(=O)NCc3ccc(-n4cc[nH+]c4)c(F)c3)c2C)cc1 ZINC000109059435 852915379 /nfs/dbraw/zinc/91/53/79/852915379.db2.gz RTJGHETXURPTHB-UHFFFAOYSA-N 1 2 418.472 4.358 20 10 HICDLO COc1ccc(-n2c(C)cc(C(=O)NCc3cc[nH+]c(N4CCCC4)c3)c2C)cc1 ZINC000030012697 847670122 /nfs/dbraw/zinc/67/01/22/847670122.db2.gz ZVPGCDWKNYTJBG-UHFFFAOYSA-N 1 2 404.514 4.028 20 10 HICDLO CCN(CC)c1ccc(C[NH2+][C@@H](c2nccn2C)c2cc(OC)cc(OC)c2)cc1 ZINC000030648830 847752445 /nfs/dbraw/zinc/75/24/45/847752445.db2.gz XHWICCRVEILCOU-HSZRJFAPSA-N 1 2 408.546 4.163 20 10 HICDLO Cc1cc(C(=O)Nc2cccc(C[NH+]3CCOCC3)c2)c(C)n1-c1ccc(F)cc1 ZINC000109344024 852955378 /nfs/dbraw/zinc/95/53/78/852955378.db2.gz PGYWWSWPVPWDRK-UHFFFAOYSA-N 1 2 407.489 4.318 20 10 HICDLO CC(C)(C)OC(=O)N1CCC2(C[C@H]2[NH2+]Cc2cccc(Br)c2O)CC1 ZINC000389783905 855451721 /nfs/dbraw/zinc/45/17/21/855451721.db2.gz FSNIVABWKNEOPV-OAHLLOKOSA-N 1 2 411.340 4.034 20 10 HICDLO COCCn1c(C)c(C)c2cc(C(=O)N3CCC(CCCn4cc[nH+]c4)CC3)ccc21 ZINC000542168786 939741969 /nfs/dbraw/zinc/74/19/69/939741969.db2.gz ZRZICGCANJELQH-UHFFFAOYSA-N 1 2 422.573 4.434 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)N[C@H]1c2ccccc2CC[C@@H]1n1cc[nH+]c1 ZINC000472244913 887055266 /nfs/dbraw/zinc/05/52/66/887055266.db2.gz URACQPCFCKCKMA-UPVQGACJSA-N 1 2 413.525 4.411 20 10 HICDLO COCCn1c(C)c(C)c2cc(C(=O)NCc3ccc(Cn4cc[nH+]c4)cc3)ccc21 ZINC000484619076 900073288 /nfs/dbraw/zinc/07/32/88/900073288.db2.gz DIBGYHVWUQRXRY-UHFFFAOYSA-N 1 2 416.525 4.079 20 10 HICDLO CC(C)[N@@H+]1CCc2c(c3ccccc3n2CC(=O)N(C)Cc2cc(C(C)(C)C)[nH]n2)C1 ZINC000446345915 870256100 /nfs/dbraw/zinc/25/61/00/870256100.db2.gz GTVQSGQKWXBUAE-UHFFFAOYSA-N 1 2 421.589 4.087 20 10 HICDLO CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)N(C)Cc2cc(C(C)(C)C)[nH]n2)C1 ZINC000446345915 870256118 /nfs/dbraw/zinc/25/61/18/870256118.db2.gz GTVQSGQKWXBUAE-UHFFFAOYSA-N 1 2 421.589 4.087 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)N[C@H]1c2ccccc2CC[C@H]1n1cc[nH+]c1 ZINC000472244915 887054661 /nfs/dbraw/zinc/05/46/61/887054661.db2.gz URACQPCFCKCKMA-VWNXMTODSA-N 1 2 413.525 4.411 20 10 HICDLO COc1ccc(CCN2C(=O)/C(=C\c3ccc(-n4cc[nH+]c4)cc3)SC2=S)cc1 ZINC000028964059 847484945 /nfs/dbraw/zinc/48/49/45/847484945.db2.gz FWIAGEXAZHYUTK-XSFVSMFZSA-N 1 2 421.547 4.325 20 10 HICDLO COc1ccc(-n2c(C)cc(C(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c2C)cc1 ZINC000217073353 853860437 /nfs/dbraw/zinc/86/04/37/853860437.db2.gz YGLLIEPRKKGKBG-UHFFFAOYSA-N 1 2 419.525 4.187 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)N[C@H]1CC[N@H+](C)[C@H]1c1ccc(F)c(F)c1 ZINC000472137231 886931815 /nfs/dbraw/zinc/93/18/15/886931815.db2.gz WKQJZPJJRUBLRL-UGKGYDQZSA-N 1 2 412.484 4.010 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)N[C@H]1CC[N@@H+](C)[C@H]1c1ccc(F)c(F)c1 ZINC000472137231 886931827 /nfs/dbraw/zinc/93/18/27/886931827.db2.gz WKQJZPJJRUBLRL-UGKGYDQZSA-N 1 2 412.484 4.010 20 10 HICDLO CC(=O)N(C)C1CC[NH+](CC(=O)c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)CC1 ZINC000110986219 853179224 /nfs/dbraw/zinc/17/92/24/853179224.db2.gz IENFVOMPBBQBQC-UHFFFAOYSA-N 1 2 419.928 4.012 20 10 HICDLO Cc1cc(C(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c(C)n1-c1ccc(F)cc1 ZINC000216688450 853857707 /nfs/dbraw/zinc/85/77/07/853857707.db2.gz VTDLVIIGHMMJMU-UHFFFAOYSA-N 1 2 407.489 4.318 20 10 HICDLO CC(=O)N(c1nc(C[NH2+]Cc2ccc(N(C)C)c(F)c2)cs1)c1ccc(F)cc1 ZINC000237130897 853969375 /nfs/dbraw/zinc/96/93/75/853969375.db2.gz GLGZBDWNSGBYQK-UHFFFAOYSA-N 1 2 416.497 4.462 20 10 HICDLO CN(c1ccc(CNc2cc(N3CCC[C@@H](CO)C3)nc[nH+]2)cc1)C1CCCCC1 ZINC000301244037 854337536 /nfs/dbraw/zinc/33/75/36/854337536.db2.gz NJBAZSJJHWCUPZ-HXUWFJFHSA-N 1 2 409.578 4.066 20 10 HICDLO CN(c1ccc(CNc2cc(N3CCC[C@@H](CO)C3)[nH+]cn2)cc1)C1CCCCC1 ZINC000301244037 854337538 /nfs/dbraw/zinc/33/75/38/854337538.db2.gz NJBAZSJJHWCUPZ-HXUWFJFHSA-N 1 2 409.578 4.066 20 10 HICDLO CCN(Cc1cc(Br)ccc1O)c1[nH+]cnc2c1cnn2C(C)(C)C ZINC000301911951 854490996 /nfs/dbraw/zinc/49/09/96/854490996.db2.gz GUXURBOKOMYCHY-UHFFFAOYSA-N 1 2 404.312 4.076 20 10 HICDLO CN(C)c1ccc2c(c1)OCCN2C(=O)Nc1cccc(-c2[nH+]cc3n2CCCC3)c1 ZINC000463721477 876840684 /nfs/dbraw/zinc/84/06/84/876840684.db2.gz JWBIPTGRCXAEPL-UHFFFAOYSA-N 1 2 417.513 4.383 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)N[C@@H]1c2ccccc2CC[C@H]1n1cc[nH+]c1 ZINC000472244899 887055453 /nfs/dbraw/zinc/05/54/53/887055453.db2.gz URACQPCFCKCKMA-ISKFKSNPSA-N 1 2 413.525 4.411 20 10 HICDLO CN(C)c1ccc2c(c1)OCCN2C(=O)Nc1cccc2c1CN(c1cccc[nH+]1)C2 ZINC000542032790 939693534 /nfs/dbraw/zinc/69/35/34/939693534.db2.gz RRPPHYOEGWMRLS-UHFFFAOYSA-N 1 2 415.497 4.099 20 10 HICDLO COc1ccc(-n2c(C)cc(C(=O)Nc3cccc(C[NH+]4CCOCC4)c3)c2C)cc1 ZINC000109344213 852955762 /nfs/dbraw/zinc/95/57/62/852955762.db2.gz APMXKSDUZQIIKG-UHFFFAOYSA-N 1 2 419.525 4.187 20 10 HICDLO CN(C)c1ccc(C[NH2+]Cc2cc(Br)c(O)c(Br)c2)cc1 ZINC000218614323 853863107 /nfs/dbraw/zinc/86/31/07/853863107.db2.gz IDRZRLJWGJGWQD-UHFFFAOYSA-N 1 2 414.141 4.273 20 10 HICDLO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)cc1 ZINC000038398269 848176752 /nfs/dbraw/zinc/17/67/52/848176752.db2.gz LEUMJQLPEVIXIV-QFIPXVFZSA-N 1 2 411.596 4.140 20 10 HICDLO CN(C)c1ccc(CNC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)cc1 ZINC000038398269 848176761 /nfs/dbraw/zinc/17/67/61/848176761.db2.gz LEUMJQLPEVIXIV-QFIPXVFZSA-N 1 2 411.596 4.140 20 10 HICDLO O=C(Nc1cccc(N2CCCCCC2)c1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000303937748 855304140 /nfs/dbraw/zinc/30/41/40/855304140.db2.gz YAWQICRYYUDIGQ-UHFFFAOYSA-N 1 2 405.458 4.413 20 10 HICDLO COc1ccc(N2CCC[N@H+](CC(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000097494607 852619424 /nfs/dbraw/zinc/61/94/24/852619424.db2.gz QZOWDTBGGYTYNS-UHFFFAOYSA-N 1 2 408.329 4.153 20 10 HICDLO COc1ccc(N2CCC[N@@H+](CC(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000097494607 852619428 /nfs/dbraw/zinc/61/94/28/852619428.db2.gz QZOWDTBGGYTYNS-UHFFFAOYSA-N 1 2 408.329 4.153 20 10 HICDLO CC(C)(C)OC(=O)N1CCC2(C[C@@H]2[NH2+]Cc2cccc(Br)c2O)CC1 ZINC000389783902 855451643 /nfs/dbraw/zinc/45/16/43/855451643.db2.gz FSNIVABWKNEOPV-HNNXBMFYSA-N 1 2 411.340 4.034 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)Nc1ccccc1C[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000471193726 885763470 /nfs/dbraw/zinc/76/34/70/885763470.db2.gz ITQKONRJXUMPNB-HDICACEKSA-N 1 2 420.557 4.418 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)Nc1ccccc1C[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000471193726 885763480 /nfs/dbraw/zinc/76/34/80/885763480.db2.gz ITQKONRJXUMPNB-HDICACEKSA-N 1 2 420.557 4.418 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)N[C@@H]1CC[N@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000472137228 886931648 /nfs/dbraw/zinc/93/16/48/886931648.db2.gz WKQJZPJJRUBLRL-DENIHFKCSA-N 1 2 412.484 4.010 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000472137228 886931655 /nfs/dbraw/zinc/93/16/55/886931655.db2.gz WKQJZPJJRUBLRL-DENIHFKCSA-N 1 2 412.484 4.010 20 10 HICDLO CC1CCN(c2ccc(CNC(=O)NCc3ccccc3-n3cc[nH+]c3)cc2)CC1 ZINC000303420911 854923511 /nfs/dbraw/zinc/92/35/11/854923511.db2.gz YJEKBOXALPMLIG-UHFFFAOYSA-N 1 2 403.530 4.108 20 10 HICDLO COCCn1c(C)c(C)c2cc(C(=O)NCc3ccccc3-n3cc[nH+]c3)ccc21 ZINC000490064003 903753084 /nfs/dbraw/zinc/75/30/84/903753084.db2.gz SJOZXDFJGYWCFX-UHFFFAOYSA-N 1 2 402.498 4.020 20 10 HICDLO CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000007215861 845285943 /nfs/dbraw/zinc/28/59/43/845285943.db2.gz IELYSVUBKWKPID-FQEVSTJZSA-N 1 2 408.571 4.158 20 10 HICDLO CN(C)c1ccc(CN(C)C(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000007215861 845285951 /nfs/dbraw/zinc/28/59/51/845285951.db2.gz IELYSVUBKWKPID-FQEVSTJZSA-N 1 2 408.571 4.158 20 10 HICDLO O=C(C[N@H+](Cc1ccco1)Cc1ccccc1O)Nc1ccc(Br)cc1 ZINC000096970788 852565659 /nfs/dbraw/zinc/56/56/59/852565659.db2.gz JVUHJMGQAMFYHD-UHFFFAOYSA-N 1 2 415.287 4.389 20 10 HICDLO O=C(C[N@@H+](Cc1ccco1)Cc1ccccc1O)Nc1ccc(Br)cc1 ZINC000096970788 852565669 /nfs/dbraw/zinc/56/56/69/852565669.db2.gz JVUHJMGQAMFYHD-UHFFFAOYSA-N 1 2 415.287 4.389 20 10 HICDLO Cc1c2ccccc2n(C)c1CNC(=O)Nc1cccc([C@@H](C)[NH+]2CCOCC2)c1 ZINC000471271560 885850364 /nfs/dbraw/zinc/85/03/64/885850364.db2.gz CCVWWYMBOKUTKO-GOSISDBHSA-N 1 2 406.530 4.202 20 10 HICDLO CC[NH+](CC)Cc1nc(C2(NCc3ccc(N4CCCCC4)cc3)CCCC2)no1 ZINC000236945479 853941602 /nfs/dbraw/zinc/94/16/02/853941602.db2.gz KCTXHCDCMROMPS-UHFFFAOYSA-N 1 2 411.594 4.461 20 10 HICDLO COCCn1c(C)c(C)c2cc(C(=O)N[C@H]3CC[C@H](Nc4cccc[nH+]4)CC3)ccc21 ZINC000556860337 942942296 /nfs/dbraw/zinc/94/22/96/942942296.db2.gz MVVNDFLEQCURHI-MEMLXQNLSA-N 1 2 420.557 4.453 20 10 HICDLO