smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(OC[C@]2(O)CCCN(Cc3cccc(OCCC[NH+]4CCCCC4)c3)C2)cc(C)c1Cl ZINC000585280483 1071035807 /nfs/dbraw/zinc/03/58/07/1071035807.db2.gz OGLJDFGWCLAOMJ-LJAQVGFWSA-N 1 3 501.111 5.618 40 0 KKABHO CC[C@@H]1C[C@@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@@]34CCN3CC=C[C@](CC)([C@@H]34)[C@@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2 ZINC000263608777 572130184 /nfs/dbraw/zinc/13/01/84/572130184.db2.gz UIIJJOSJTPGHMR-WEOGRHNKSA-N 1 3 736.954 5.549 40 0 KKABHO CC[C@@H]1C[C@@H]2C[N@@H+](C1)CCc1c3ccccc3[nH]c1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@@]34CCN3CC=C[C@](CC)([C@@H]34)[C@@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2 ZINC000263608777 572130192 /nfs/dbraw/zinc/13/01/92/572130192.db2.gz UIIJJOSJTPGHMR-WEOGRHNKSA-N 1 3 736.954 5.549 40 0 KKABHO C[NH+](C)C[C@@H](c1ccc([O-])c(Cc2cc([C@H](C[NH+](C)C)C3(O)CCCCC3)ccc2O)c1)C1(O)CCCCC1 ZINC000077287272 553659145 /nfs/dbraw/zinc/65/91/45/553659145.db2.gz FBAYPDCBRZOERJ-VMPREFPWSA-N 1 3 538.773 5.369 40 0 in-vitro KKABHO CC[C@@H]1C[C@@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@]34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2 ZINC000263608775 572130259 /nfs/dbraw/zinc/13/02/59/572130259.db2.gz UIIJJOSJTPGHMR-NWLWASHKSA-N 1 3 736.954 5.549 40 0 KKABHO CC[C@@H]1C[C@@H]2C[N@@H+](C1)CCc1c3ccccc3[nH]c1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@]34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2 ZINC000263608775 572130263 /nfs/dbraw/zinc/13/02/63/572130263.db2.gz UIIJJOSJTPGHMR-NWLWASHKSA-N 1 3 736.954 5.549 40 0 KKABHO O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CCN(C[C@@]34C[C@@H]3C=CCCCC[N@@H+]3[C@H]41)CCCCC=CCC2 ZINC000253664528 572301889 /nfs/dbraw/zinc/30/18/89/572301889.db2.gz FUCSLKWLLSEMDQ-WVKCEPFPSA-N 1 3 548.775 6.856 40 0 in-vitro KKABHO O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CCN(C[C@@]34C[C@@H]3C=CCCCC[N@H+]3[C@H]41)CCCCC=CCC2 ZINC000253664528 572301890 /nfs/dbraw/zinc/30/18/90/572301890.db2.gz FUCSLKWLLSEMDQ-WVKCEPFPSA-N 1 3 548.775 6.856 40 0 in-vitro KKABHO COCCN(Cc1ccc(OCC[NH+]2CCC(C)CC2)c(OC)c1)C[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000585271240 1071026141 /nfs/dbraw/zinc/02/61/41/1071026141.db2.gz DPHWDQLTXVJTRI-NDEPHWFRSA-N 1 3 559.751 5.423 40 0 KKABHO Cc1cc(OCC2(O)CCN(Cc3ccc(OCC[NH+](C(C)C)C(C)C)cc3)CC2)cc(C)c1Cl ZINC000585272766 1071026997 /nfs/dbraw/zinc/02/69/97/1071026997.db2.gz ONBOJMRYROCYPH-UHFFFAOYSA-N 1 3 503.127 5.860 40 0 KKABHO CCCCC(CCCC)(C(=O)Nc1ccc2nc(C)cc(N)c2c1)C(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1 ZINC000001871230 551719724 /nfs/dbraw/zinc/71/97/24/551719724.db2.gz KHAGHOKAQXUNKL-UHFFFAOYSA-N 1 3 526.685 6.508 40 0 KKABHO CN(c1ncc(Cc2cnc(N(C)C3CC[NH+](Cc4ccccc4)CC3)nc2)cn1)C1CCN(Cc2ccccc2)CC1 ZINC000005495890 552503664 /nfs/dbraw/zinc/50/36/64/552503664.db2.gz PQGBSUMSPYTOOR-UHFFFAOYSA-N 1 3 576.793 5.059 40 0 KKABHO CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cccc(OCC[NH+]3CCCC3)c2)CC1 ZINC000257212379 572307461 /nfs/dbraw/zinc/30/74/61/572307461.db2.gz CDDGAUBHUIVQBY-UHFFFAOYSA-N 1 3 555.763 5.871 40 0 KKABHO O=C1[C@@H](CN(Cc2ccccc2)Cc2ccccc2)CCC[C@@H]1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000004783505 552481947 /nfs/dbraw/zinc/48/19/47/552481947.db2.gz ANRHXYMHAOGIGA-VSJLXWSYSA-N 1 3 516.729 7.377 40 0 KKABHO CC(C)(c1ccc(OC[C@H](O)CNCc2ccccc2)cc1)c1ccc(OC[C@H](O)C[NH2+]Cc2ccccc2)cc1 ZINC000100238858 554259513 /nfs/dbraw/zinc/25/95/13/554259513.db2.gz IHEJUTWKUITHCU-ROJLCIKYSA-N 1 3 554.731 5.072 40 0 KKABHO COC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)CC1 ZINC000585271847 1071023535 /nfs/dbraw/zinc/02/35/35/1071023535.db2.gz KRPFUZFBBGGGSG-UHFFFAOYSA-N 1 3 523.545 6.551 40 0 KKABHO Cc1cc(OC[C@@]2(O)CCCN(Cc3cccc(OCCC[NH+]4CCCCC4)c3)C2)cc(C)c1Cl ZINC000585280482 1071035697 /nfs/dbraw/zinc/03/56/97/1071035697.db2.gz OGLJDFGWCLAOMJ-GDLZYMKVSA-N 1 3 501.111 5.618 40 0 KKABHO CC[C@@H]1C[C@@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@]34CCN3CC=C[C@](CC)([C@@H]34)[C@@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2 ZINC000263608776 572130154 /nfs/dbraw/zinc/13/01/54/572130154.db2.gz UIIJJOSJTPGHMR-OFAOWODVSA-N 1 3 736.954 5.549 40 0 KKABHO CC[C@@H]1C[C@@H]2C[N@@H+](C1)CCc1c3ccccc3[nH]c1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@]34CCN3CC=C[C@](CC)([C@@H]34)[C@@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2 ZINC000263608776 572130157 /nfs/dbraw/zinc/13/01/57/572130157.db2.gz UIIJJOSJTPGHMR-OFAOWODVSA-N 1 3 736.954 5.549 40 0 KKABHO CC[C@@H]1C[C@@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@@]34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2 ZINC000263608774 572130227 /nfs/dbraw/zinc/13/02/27/572130227.db2.gz UIIJJOSJTPGHMR-MJVBJDSLSA-N 1 3 736.954 5.549 40 0 KKABHO CC[C@@H]1C[C@@H]2C[N@@H+](C1)CCc1c3ccccc3[nH]c1[C@@H](c1cc3c(cc1OC)N(C)[C@H]1[C@@]34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2 ZINC000263608774 572130231 /nfs/dbraw/zinc/13/02/31/572130231.db2.gz UIIJJOSJTPGHMR-MJVBJDSLSA-N 1 3 736.954 5.549 40 0 KKABHO CCCc1nc2sc(C)c(C)c2c(NC2CCN(Cc3ccc(OCC[NH+]4CCCCC4)cc3)CC2)n1 ZINC000585293995 1071043333 /nfs/dbraw/zinc/04/33/33/1071043333.db2.gz CNVXBTNZGTVQGM-UHFFFAOYSA-N 1 3 521.775 6.202 40 0 KKABHO COc1cc2c(cc1OC)[C@@H](Cc1ccccc1NC(=O)c1ccc(C(=O)Nc3ccccc3C[C@@H]3c4cc(OC)c(OC)cc4CC[N@H+]3C)cc1)N(C)CC2 ZINC000150378375 571466681 /nfs/dbraw/zinc/46/66/81/571466681.db2.gz JKZKKMSAECGWSJ-XRSDMRJBSA-N 1 3 754.928 7.769 40 0 KKABHO COc1cc2c(cc1OC)[C@@H](Cc1ccccc1NC(=O)c1ccc(C(=O)Nc3ccccc3C[C@@H]3c4cc(OC)c(OC)cc4CC[N@@H+]3C)cc1)N(C)CC2 ZINC000150378375 571466682 /nfs/dbraw/zinc/46/66/82/571466682.db2.gz JKZKKMSAECGWSJ-XRSDMRJBSA-N 1 3 754.928 7.769 40 0 KKABHO CC(C)[NH+](CCOc1ccc(CN2CCC(Nc3ncnc4sc5c(c43)CC(C)(C)OC5)CC2)cc1)C(C)C ZINC000585293350 1071042413 /nfs/dbraw/zinc/04/24/13/1071042413.db2.gz VIWUOPSUENDCML-UHFFFAOYSA-N 1 3 551.801 6.117 40 0 KKABHO O=C(Nc1ccc(C2=N[C@@H]3CCCC[C@@H]3N2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+][C@H]4CCCC[C@@H]4N3)cc2)cc1 ZINC000004727072 552473021 /nfs/dbraw/zinc/47/30/21/552473021.db2.gz CXSYVUQGPSGTCV-GCXHJFECSA-N 1 3 560.702 5.513 40 0 KKABHO O=C(Nc1ccc(C2=N[C@H]3CCCC[C@@H]3N2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+][C@@H]4CCCC[C@@H]4N3)cc2)cc1 ZINC000004727072 552473024 /nfs/dbraw/zinc/47/30/24/552473024.db2.gz CXSYVUQGPSGTCV-GCXHJFECSA-N 1 3 560.702 5.513 40 0 KKABHO CCn1c2ccc(C(=O)CCCN3CCCCC3)cc2c2cc(C(=O)CCC[NH+]3CCCCC3)ccc21 ZINC000005389844 552500570 /nfs/dbraw/zinc/50/05/70/552500570.db2.gz SZOVJNISTCHJKQ-UHFFFAOYSA-N 1 3 501.715 6.712 40 0 KKABHO O=C(NCCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000105584561 571407637 /nfs/dbraw/zinc/40/76/37/571407637.db2.gz MAJKULBXFPXJMD-UHFFFAOYSA-N 1 3 572.753 5.353 40 0 KKABHO O=C(NCCCNC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000105584561 571407638 /nfs/dbraw/zinc/40/76/38/571407638.db2.gz MAJKULBXFPXJMD-UHFFFAOYSA-N 1 3 572.753 5.353 40 0 KKABHO O=C(NCCCNC(=O)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000105584561 571407639 /nfs/dbraw/zinc/40/76/39/571407639.db2.gz MAJKULBXFPXJMD-UHFFFAOYSA-N 1 3 572.753 5.353 40 0 KKABHO Cc1cc(OCC2(O)CCN(Cc3cccc(OCCC[NH+]4CCCCC4)c3)CC2)cc(C)c1Cl ZINC000585279973 1071038821 /nfs/dbraw/zinc/03/88/21/1071038821.db2.gz IGCLLZYXFAHSKE-UHFFFAOYSA-N 1 3 501.111 5.618 40 0 KKABHO CN(C)CCN(Cc1ccc(-c2ccc(C[NH2+]CCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1 ZINC000014210869 553506400 /nfs/dbraw/zinc/50/64/00/553506400.db2.gz SEQAMPXQRKYYQF-UHFFFAOYSA-N 1 3 511.754 6.547 40 0 in-vitro KKABHO CN1CC[C@@H](c2ccc(F)cc2)[C@@H](COc2cc3c(cc2Cc2cc4c(cc2OC[C@@H]2C[N@H+](C)CC[C@@H]2c2ccc(F)cc2)OCO4)OCO3)C1 ZINC000150339154 571457340 /nfs/dbraw/zinc/45/73/40/571457340.db2.gz POGYWSATHPJUHO-KKHOLXDPSA-N 1 3 698.807 7.242 40 0 in-vitro KKABHO CN1CC[C@@H](c2ccc(F)cc2)[C@@H](COc2cc3c(cc2Cc2cc4c(cc2OC[C@@H]2C[N@@H+](C)CC[C@@H]2c2ccc(F)cc2)OCO4)OCO3)C1 ZINC000150339154 571457342 /nfs/dbraw/zinc/45/73/42/571457342.db2.gz POGYWSATHPJUHO-KKHOLXDPSA-N 1 3 698.807 7.242 40 0 in-vitro KKABHO CN1CC[C@H](c2ccc(F)cc2)[C@H](COc2cc3c(cc2Cc2cc4c(cc2OC[C@H]2C[N@H+](C)CC[C@H]2c2ccc(F)cc2)OCO4)OCO3)C1 ZINC000150339154 571457344 /nfs/dbraw/zinc/45/73/44/571457344.db2.gz POGYWSATHPJUHO-KKHOLXDPSA-N 1 3 698.807 7.242 40 0 in-vitro KKABHO CN1CC[C@H](c2ccc(F)cc2)[C@H](COc2cc3c(cc2Cc2cc4c(cc2OC[C@H]2C[N@@H+](C)CC[C@H]2c2ccc(F)cc2)OCO4)OCO3)C1 ZINC000150339154 571457346 /nfs/dbraw/zinc/45/73/46/571457346.db2.gz POGYWSATHPJUHO-KKHOLXDPSA-N 1 3 698.807 7.242 40 0 in-vitro KKABHO COCCN(Cc1ccc(OCC[NH+]2CCC(C)CC2)c(OC)c1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 ZINC000585271235 1071025287 /nfs/dbraw/zinc/02/52/87/1071025287.db2.gz DPHWDQLTXVJTRI-MUUNZHRXSA-N 1 3 559.751 5.423 40 0 KKABHO CC1(C)Cc2c(sc3ncnc(NC4CCN(Cc5ccc(OCC[NH+]6CCCC6)cc5)CC4)c23)CO1 ZINC000585292630 1071045066 /nfs/dbraw/zinc/04/50/66/1071045066.db2.gz LRVKVZDQYOWCOM-UHFFFAOYSA-N 1 3 521.731 5.094 40 0 KKABHO CC1(C)Cc2c(sc3ncnc(NC4CCN(Cc5ccc(OCC[NH+]6CCCCC6)cc5)CC4)c23)CO1 ZINC000585291648 1071147420 /nfs/dbraw/zinc/14/74/20/1071147420.db2.gz AVWUNZSPAMHKHQ-UHFFFAOYSA-N 1 3 535.758 5.484 40 0 KKABHO COc1ccc2cc(S(=O)(=O)NC[C@@H](C(=O)NC(=O)[C@@H](Cc3ccc(C[N@H+]4[C@H](C)CCC[C@@H]4C)cc3)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1 ZINC001560403785 1073193980 /nfs/dbraw/zinc/19/39/80/1073193980.db2.gz ARXIHTKTVJGPBR-WSCVWKGISA-N 1 3 756.966 5.996 40 0 KKABHO COc1ccc2cc(S(=O)(=O)NC[C@@H](C(=O)NC(=O)[C@@H](Cc3ccc(C[N@@H+]4[C@H](C)CCC[C@@H]4C)cc3)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1 ZINC001560403785 1073193987 /nfs/dbraw/zinc/19/39/87/1073193987.db2.gz ARXIHTKTVJGPBR-WSCVWKGISA-N 1 3 756.966 5.996 40 0 KKABHO CC[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)[C@H](N)Cc1ccccc1 ZINC000004995241 552491647 /nfs/dbraw/zinc/49/16/47/552491647.db2.gz FUMCCVPXFNXOKW-ZIAHQWSDSA-N 1 3 627.826 5.752 40 0 KKABHO CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)[C@H](N)Cc1ccccc1 ZINC000004995241 552491649 /nfs/dbraw/zinc/49/16/49/552491649.db2.gz FUMCCVPXFNXOKW-ZIAHQWSDSA-N 1 3 627.826 5.752 40 0 KKABHO CC(C)[NH+](CCOc1ccc(CN2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1)C(C)C ZINC000585270417 1071019289 /nfs/dbraw/zinc/01/92/89/1071019289.db2.gz COKNUCVHAFLIGB-UHFFFAOYSA-N 1 3 509.518 5.897 40 0 KKABHO Cc1cc(OC[C@@]2(O)CCCN(Cc3ccc(OCC[NH+](C(C)C)C(C)C)cc3)C2)cc(C)c1Cl ZINC000585272076 1071032369 /nfs/dbraw/zinc/03/23/69/1071032369.db2.gz LCGOTAURACHRIF-GDLZYMKVSA-N 1 3 503.127 5.860 40 0 KKABHO COc1cc2c(cc1OC)[C@@H](CC1=C(c3ccccc3)CN3CCc4cc(OC)c(OC)cc4[C@@H]3C1)[NH2+]CC2 ZINC000001721521 551690652 /nfs/dbraw/zinc/69/06/52/551690652.db2.gz SKPRLNUWCGPXAF-WDYNHAJCSA-N 1 3 526.677 5.755 40 0 KKABHO O=C(Nc1ccc(C2=N[C@@H]3CCCC[C@H]3N2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+][C@@H]4CCCC[C@@H]4N3)cc2)cc1 ZINC000004727074 552473038 /nfs/dbraw/zinc/47/30/38/552473038.db2.gz CXSYVUQGPSGTCV-CSBHBGLHSA-N 1 3 560.702 5.513 40 0 KKABHO O=C(Nc1ccc(C2=N[C@@H]3CCCC[C@@H]3N2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+][C@@H]4CCCC[C@H]4N3)cc2)cc1 ZINC000004727074 552473040 /nfs/dbraw/zinc/47/30/40/552473040.db2.gz CXSYVUQGPSGTCV-CSBHBGLHSA-N 1 3 560.702 5.513 40 0 KKABHO COc1cc2c(cc1OC)[C@@H](Cc1ccccc1NC(=O)c1ccc(C(=O)Nc3ccccc3C[C@H]3c4cc(OC)c(OC)cc4CC[N@H+]3C)cc1)N(C)CC2 ZINC000150378371 571466597 /nfs/dbraw/zinc/46/65/97/571466597.db2.gz JKZKKMSAECGWSJ-LQDDJWCHSA-N 1 3 754.928 7.769 40 0 KKABHO COc1cc2c(cc1OC)[C@@H](Cc1ccccc1NC(=O)c1ccc(C(=O)Nc3ccccc3C[C@H]3c4cc(OC)c(OC)cc4CC[N@@H+]3C)cc1)N(C)CC2 ZINC000150378371 571466599 /nfs/dbraw/zinc/46/65/99/571466599.db2.gz JKZKKMSAECGWSJ-LQDDJWCHSA-N 1 3 754.928 7.769 40 0 KKABHO COc1cc2c(cc1OC)[C@@H](Cc1ccccc1NC(=O)c1ccc(C(=O)Nc3ccccc3C[C@H]3c4cc(OC)c(OC)cc4CCN3C)cc1)[N@H+](C)CC2 ZINC000150378371 571466601 /nfs/dbraw/zinc/46/66/01/571466601.db2.gz JKZKKMSAECGWSJ-LQDDJWCHSA-N 1 3 754.928 7.769 40 0 KKABHO COc1cc2c(cc1OC)[C@@H](Cc1ccccc1NC(=O)c1ccc(C(=O)Nc3ccccc3C[C@H]3c4cc(OC)c(OC)cc4CCN3C)cc1)[N@@H+](C)CC2 ZINC000150378371 571466603 /nfs/dbraw/zinc/46/66/03/571466603.db2.gz JKZKKMSAECGWSJ-LQDDJWCHSA-N 1 3 754.928 7.769 40 0 KKABHO COC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2cccc(OCC[NH+]3CCCCC3)c2)CC1 ZINC000585278844 1071034403 /nfs/dbraw/zinc/03/44/03/1071034403.db2.gz AIRLDJJPNMMVKT-UHFFFAOYSA-N 1 3 507.502 5.918 40 0 KKABHO OC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2cccc(OCCC[NH+]3CCCCC3)c2)CC1 ZINC000585278996 1071035263 /nfs/dbraw/zinc/03/52/63/1071035263.db2.gz BJOYJSJTNSFFKI-UHFFFAOYSA-N 1 3 507.502 5.654 40 0 KKABHO CC1(C)Cc2c(sc3ncnc(NC4CCN(Cc5cccc(OCCC[NH+]6CCCC6)c5)CC4)c23)CO1 ZINC000585293378 1071042496 /nfs/dbraw/zinc/04/24/96/1071042496.db2.gz VZRFZNKAJYOKBD-UHFFFAOYSA-N 1 3 535.758 5.484 40 0 KKABHO CC1(C)Cc2c(sc3ncnc(NC4CCN(Cc5cccc(OCCC[NH+]6CCCCC6)c5)CC4)c23)CO1 ZINC000585292554 1071045479 /nfs/dbraw/zinc/04/54/79/1071045479.db2.gz KNDRIJNNLIXNNZ-UHFFFAOYSA-N 1 3 549.785 5.874 40 0 KKABHO Cc1cc(N)c2cc(NC(=O)C(Cc3ccccc3)(Cc3ccccc3)C(=O)Nc3ccc4[nH+]c(C)cc(N)c4c3)ccc2n1 ZINC000001871257 551719715 /nfs/dbraw/zinc/71/97/15/551719715.db2.gz VRHOUUIKWMDSRH-UHFFFAOYSA-N 1 3 594.719 6.613 40 0 KKABHO C[NH+](C)C[C@@H](c1ccc(O)c(Cc2cc([C@@H](C[NH+](C)C)C3(O)CCCCC3)ccc2[O-])c1)C1(O)CCCCC1 ZINC000077287267 553659124 /nfs/dbraw/zinc/65/91/24/553659124.db2.gz FBAYPDCBRZOERJ-ISILISOKSA-N 1 3 538.773 5.369 40 0 in-vitro KKABHO O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CCN(C[C@@]34C[C@H]3C=CCCCC[N@@H+]3[C@H]41)CCCCC=CCC2 ZINC000253777117 572302024 /nfs/dbraw/zinc/30/20/24/572302024.db2.gz FUCSLKWLLSEMDQ-IXEJJNQASA-N 1 3 548.775 6.856 40 0 KKABHO O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CCN(C[C@@]34C[C@H]3C=CCCCC[N@H+]3[C@H]41)CCCCC=CCC2 ZINC000253777117 572302025 /nfs/dbraw/zinc/30/20/25/572302025.db2.gz FUCSLKWLLSEMDQ-IXEJJNQASA-N 1 3 548.775 6.856 40 0 KKABHO COC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2cccc(OCCC[NH+]3CCCCC3)c2)CC1 ZINC000585281398 1071037634 /nfs/dbraw/zinc/03/76/34/1071037634.db2.gz ZOUKSCXUJCPXDH-UHFFFAOYSA-N 1 3 521.529 6.308 40 0 KKABHO CC1(C)Cc2c(sc3ncnc(NC4CCN(Cc5cccc(OCC[NH+]6CCCCC6)c5)CC4)c23)CO1 ZINC000585295117 1071046980 /nfs/dbraw/zinc/04/69/80/1071046980.db2.gz MEXMLNVBUNMWLO-UHFFFAOYSA-N 1 3 535.758 5.484 40 0 KKABHO COc1ccc2nc(C)cc(NCCCCCCCCCNc3cc(C)[nH+]c4ccc(OC)cc34)c2c1 ZINC000004416565 552459553 /nfs/dbraw/zinc/45/95/53/552459553.db2.gz SGXXUOLJJPFQKG-UHFFFAOYSA-N 1 3 500.687 7.672 40 0 KKABHO O=C(Nc1ccc(C2=N[C@@H]3CCCC[C@@H]3N2)cc1)c1ccc(C(=O)Nc2ccc(C3=[NH+][C@@H]4CCCC[C@@H]4N3)cc2)cc1 ZINC000004727071 552473014 /nfs/dbraw/zinc/47/30/14/552473014.db2.gz CXSYVUQGPSGTCV-RLQUZOAZSA-N 1 3 560.702 5.513 40 0 KKABHO CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)[C@H](N)Cc1ccccc1 ZINC000004995239 552491659 /nfs/dbraw/zinc/49/16/59/552491659.db2.gz FUMCCVPXFNXOKW-FKIFGHFESA-N 1 3 627.826 5.752 40 0 KKABHO CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)[C@H](N)Cc1ccccc1 ZINC000004995239 552491662 /nfs/dbraw/zinc/49/16/62/552491662.db2.gz FUMCCVPXFNXOKW-FKIFGHFESA-N 1 3 627.826 5.752 40 0 KKABHO C[NH+](C)C[C@H](c1ccc([O-])c(Cc2cc([C@@H](C[NH+](C)C)C3(O)CCCCC3)ccc2O)c1)C1(O)CCCCC1 ZINC000077287269 553659160 /nfs/dbraw/zinc/65/91/60/553659160.db2.gz FBAYPDCBRZOERJ-FQLXRVMXSA-N 1 3 538.773 5.369 40 0 in-vitro KKABHO C[NH+]1CC[C@H](c2ccc(F)cc2)[C@@H](COc2cc3c(cc2Cc2cc4c(cc2OC[C@@H]2C[N@H+](C)CC[C@@H]2c2ccc(F)cc2)OCO4)OCO3)C1 ZINC000150339152 571457293 /nfs/dbraw/zinc/45/72/93/571457293.db2.gz POGYWSATHPJUHO-UGCMOBBOSA-N 1 3 698.807 7.242 40 0 in-vitro KKABHO C[NH+]1CC[C@H](c2ccc(F)cc2)[C@@H](COc2cc3c(cc2Cc2cc4c(cc2OC[C@@H]2C[N@@H+](C)CC[C@@H]2c2ccc(F)cc2)OCO4)OCO3)C1 ZINC000150339152 571457294 /nfs/dbraw/zinc/45/72/94/571457294.db2.gz POGYWSATHPJUHO-UGCMOBBOSA-N 1 3 698.807 7.242 40 0 in-vitro KKABHO CN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2cc3c(cc2Cc2cc4c(cc2OC[C@@H]2C[N@H+](C)CC[C@@H]2c2ccc(F)cc2)OCO4)OCO3)C1 ZINC000150339152 571457295 /nfs/dbraw/zinc/45/72/95/571457295.db2.gz POGYWSATHPJUHO-UGCMOBBOSA-N 1 3 698.807 7.242 40 0 in-vitro KKABHO CN1CC[C@H](c2ccc(F)cc2)[C@@H](COc2cc3c(cc2Cc2cc4c(cc2OC[C@@H]2C[N@@H+](C)CC[C@@H]2c2ccc(F)cc2)OCO4)OCO3)C1 ZINC000150339152 571457296 /nfs/dbraw/zinc/45/72/96/571457296.db2.gz POGYWSATHPJUHO-UGCMOBBOSA-N 1 3 698.807 7.242 40 0 in-vitro KKABHO CN1CC[C@H](c2ccc(F)cc2)[C@H](COc2cc3c(cc2Cc2cc4c(cc2OC[C@H]2C[N@H+](C)CC[C@@H]2c2ccc(F)cc2)OCO4)OCO3)C1 ZINC000150339152 571457297 /nfs/dbraw/zinc/45/72/97/571457297.db2.gz POGYWSATHPJUHO-UGCMOBBOSA-N 1 3 698.807 7.242 40 0 in-vitro KKABHO CN1CC[C@H](c2ccc(F)cc2)[C@H](COc2cc3c(cc2Cc2cc4c(cc2OC[C@H]2C[N@@H+](C)CC[C@@H]2c2ccc(F)cc2)OCO4)OCO3)C1 ZINC000150339152 571457298 /nfs/dbraw/zinc/45/72/98/571457298.db2.gz POGYWSATHPJUHO-UGCMOBBOSA-N 1 3 698.807 7.242 40 0 in-vitro KKABHO CCCc1nc2sc(C)c(C)c2c(NC2CCN(Cc3ccc(OCC[NH+]4CCCC4)cc3)CC2)n1 ZINC000585295386 1071044562 /nfs/dbraw/zinc/04/45/62/1071044562.db2.gz XNUUXPNQLTWBAA-UHFFFAOYSA-N 1 3 507.748 5.812 40 0 KKABHO Cc1cc(N)c2cc(NC(=O)CCCCCCCCC(=O)Nc3ccc4[nH+]c(C)cc(N)c4c3)ccc2n1 ZINC000004428370 552460867 /nfs/dbraw/zinc/46/08/67/552460867.db2.gz WEZNVJMYBLKULU-UHFFFAOYSA-N 1 3 512.658 6.262 40 0 KKABHO CC(C)(c1ccc(OC[C@@H](O)CNCc2ccccc2)cc1)c1ccc(OC[C@@H](O)C[NH2+]Cc2ccccc2)cc1 ZINC000100238862 554259698 /nfs/dbraw/zinc/25/96/98/554259698.db2.gz IHEJUTWKUITHCU-ACHIHNKUSA-N 1 3 554.731 5.072 40 0 KKABHO Cc1cc(OC[C@]2(O)CCCN(Cc3ccc(OCC[NH+](C(C)C)C(C)C)cc3)C2)cc(C)c1Cl ZINC000585272084 1071032495 /nfs/dbraw/zinc/03/24/95/1071032495.db2.gz LCGOTAURACHRIF-LJAQVGFWSA-N 1 3 503.127 5.860 40 0 KKABHO O=C(NCCCCCCNC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000100557017 554416595 /nfs/dbraw/zinc/41/65/95/554416595.db2.gz OJAFNMINBWXLEC-UHFFFAOYSA-N 1 3 614.834 6.523 40 0 KKABHO O=C(NCCCCCCNC(=O)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000100557017 554416599 /nfs/dbraw/zinc/41/65/99/554416599.db2.gz OJAFNMINBWXLEC-UHFFFAOYSA-N 1 3 614.834 6.523 40 0 KKABHO