smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(OCc2ccc(S(=O)(=O)Oc3cccc(C#N)c3)cc2)c(Cl)c1 ZINC000001727967 561679331 /nfs/dbraw/zinc/67/93/31/561679331.db2.gz SXDZGOSHYIQGSP-UHFFFAOYSA-N 2 2 539.017 3.744 1 30 KHEFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(OCc2ccc(S(=O)(=O)Oc3ccc(C#N)cc3)cc2)c(Cl)c1 ZINC000001727971 561679348 /nfs/dbraw/zinc/67/93/48/561679348.db2.gz PKCVXZDCTNXPEW-UHFFFAOYSA-N 2 2 539.017 3.744 1 30 KHEFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(OCc2ccc(S(=O)(=O)Oc3ccccc3C#N)cc2)c(Cl)c1 ZINC000001728477 561679458 /nfs/dbraw/zinc/67/94/58/561679458.db2.gz INFPDTBBUFMGNI-UHFFFAOYSA-N 2 2 539.017 3.744 1 30 KHEFLP C(#Cc1cccc(C#CCOc2nsnc2[C@H]2C[NH+]3CCC2CC3)c1)COc1nsnc1[C@H]1C[NH+]2CCC1CC2 ZINC000002008165 560185396 /nfs/dbraw/zinc/18/53/96/560185396.db2.gz TYLFZULSDOOCRC-UIOOFZCWSA-N 2 2 572.760 3.869 1 30 in-vitro KHEFLP C(#Cc1ccc(C#CCOc2nsnc2[C@H]2C[NH+]3CCC2CC3)cc1)COc1nsnc1[C@H]1C[NH+]2CCC1CC2 ZINC000002008170 560185414 /nfs/dbraw/zinc/18/54/14/560185414.db2.gz ROEXPZFFOZZHOY-UIOOFZCWSA-N 2 2 572.760 3.869 1 30 in-vitro KHEFLP C(#Cc1cccc(C#CCOc2nsnc2[C@@H]2C[NH+]3CCC2CC3)c1)COc1nsnc1[C@@H]1C[NH+]2CCC1CC2 ZINC000003981863 560192983 /nfs/dbraw/zinc/19/29/83/560192983.db2.gz TYLFZULSDOOCRC-CLJLJLNGSA-N 2 2 572.760 3.869 1 30 in-vitro KHEFLP C(#Cc1ccc(C#CCOc2nsnc2[C@@H]2C[NH+]3CCC2CC3)cc1)COc1nsnc1[C@@H]1C[NH+]2CCC1CC2 ZINC000003981865 560192941 /nfs/dbraw/zinc/19/29/41/560192941.db2.gz ROEXPZFFOZZHOY-CLJLJLNGSA-N 2 2 572.760 3.869 1 30 in-vitro KHEFLP C[NH+]1CCN(C(=O)CCCCCC2=C(CCCCCC(=O)N3CC[NH+](C)CC3)C(=O)c3c(O)cccc3C2=O)CC1 ZINC000027636506 561874593 /nfs/dbraw/zinc/87/45/93/561874593.db2.gz YKBVSMGZCFVVED-UHFFFAOYSA-N 2 2 566.743 3.517 1 30 KHEFLP C[NH+]1CCN(C(=S)N/N=C/c2c3ccccc3c(/C=N/NC(=S)N3CC[NH+](C)CC3)c3cc(Cl)ccc23)CC1 ZINC000043397036 562648169 /nfs/dbraw/zinc/64/81/69/562648169.db2.gz CANJDEUXHNQLFM-GFTXTJKWSA-N 2 2 581.215 3.558 1 30 KHEFLP C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#CC[NH+]2CCC(c3ccccc3)CC2)nn1 ZINC000044351357 562654635 /nfs/dbraw/zinc/65/46/35/562654635.db2.gz VBPYMHAREYTOGZ-GJKWRRCWSA-N 2 2 602.824 3.967 1 30 KHEFLP C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#CC[NH+]2CCC(c3ccccc3)CC2)nn1 ZINC000044351360 562654624 /nfs/dbraw/zinc/65/46/24/562654624.db2.gz VBPYMHAREYTOGZ-QPMBETBDSA-N 2 2 602.824 3.967 1 30 KHEFLP N#Cc1ccc(C[NH+]2CCC([NH+]3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)cn4)CC3)CC2)cc1 ZINC000045258344 562659937 /nfs/dbraw/zinc/65/99/37/562659937.db2.gz HUFURECDUXVMKN-UHFFFAOYSA-N 2 2 512.633 3.809 1 30 KHEFLP CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH3+] ZINC000049777593 562680282 /nfs/dbraw/zinc/68/02/82/562680282.db2.gz HSACFAQZVJYYBD-IMKBVMFZSA-N 2 2 719.928 3.689 1 30 KHEFLP CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH3+] ZINC000049777593 562680281 /nfs/dbraw/zinc/68/02/81/562680281.db2.gz HSACFAQZVJYYBD-IMKBVMFZSA-N 2 2 719.928 3.689 1 30 KHEFLP CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCC[NH3+] ZINC000049780217 562681476 /nfs/dbraw/zinc/68/14/76/562681476.db2.gz WTIBAYIIEUDIQB-ZDCRTTOTSA-N 2 2 676.859 3.630 1 30 KHEFLP CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCC[NH3+] ZINC000049780217 562681475 /nfs/dbraw/zinc/68/14/75/562681475.db2.gz WTIBAYIIEUDIQB-ZDCRTTOTSA-N 2 2 676.859 3.630 1 30 KHEFLP C=CCO[C@]1(C)C[C@@H](C)C2=[NH+]CCN3C(=O)O[C@@](C)([C@H]3[C@H]2C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000049892865 562692238 /nfs/dbraw/zinc/69/22/38/562692238.db2.gz GAOYISSYUROUIU-UGWDLRSTSA-N 2 2 663.853 3.632 1 30 KHEFLP NC(=[NH2+])Nc1nc(-c2cccc(NC(=O)CCCCCCCON3C(N)=[NH+]C(N)=NC34CCCCC4)c2)cs1 ZINC000049917875 562694095 /nfs/dbraw/zinc/69/40/95/562694095.db2.gz FRGYNKVIXDZEHS-UHFFFAOYSA-N 2 2 554.725 3.531 1 30 KHEFLP C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cncc(Cl)n3)CCC1CC2)(c1cccs1)[NH+]1CCCCC1 ZINC000073141895 562733769 /nfs/dbraw/zinc/73/37/69/562733769.db2.gz FNLYMMFDVOHLPL-UCZZCIKGSA-O 2 2 519.091 3.684 1 30 KHEFLP C[C@@H]1[NH2+][C@H](CC[C@H]2CCC[C@H]3CC#Cc4c(cccc4C[C@@H]4C[C@@](C)(C[C@H]([NH3+])N4)[NH2+]C[C@](O)(CC(=O)[O-])CC3)C2)CC[C@H]1O ZINC000085487891 565123394 /nfs/dbraw/zinc/12/33/94/565123394.db2.gz MBQUDSOKTNSZGX-MHWQXLMMSA-N 2 2 608.868 3.596 1 30 biogenic,in-vitro KHEFLP Cc1cc(O)c2c(=O)c3c(cc-2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@@H]1OC(=O)[C@]2(CCCC[C@@H]31)O[C@@H]2Cc1cccc(C(N)[NH3+])c1 ZINC000085594024 565151072 /nfs/dbraw/zinc/15/10/72/565151072.db2.gz LGBIWAMAPKOUAO-PLMOSAQQSA-N 2 2 603.716 3.823 1 30 biogenic,in-vitro KHEFLP Cc1cc(O)c2c(=O)c3c(cc-2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2Cc1cccc(C(N)[NH3+])c1 ZINC000085594026 565150731 /nfs/dbraw/zinc/15/07/31/565150731.db2.gz LGBIWAMAPKOUAO-OASWQBBPSA-N 2 2 603.716 3.823 1 30 biogenic,in-vitro KHEFLP [NH3+]CCC[NH2+]CCC[NH2+]CCC[NH2+]Cc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 ZINC000095564779 562764430 /nfs/dbraw/zinc/76/44/30/562764430.db2.gz NEWYRJBENXEZLC-UHFFFAOYSA-N 4 2 500.643 3.580 1 30 KHEFLP Cn1nc(NC(=O)Nc2ccc(CN3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12 ZINC000095582037 562772437 /nfs/dbraw/zinc/77/24/37/562772437.db2.gz OZLFFPLKFGJQDT-UHFFFAOYSA-N 2 2 536.562 3.878 1 30 KHEFLP CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2cccnc2)C[C@@H](C)C2=[NH+]CCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095606652 562782303 /nfs/dbraw/zinc/78/23/03/562782303.db2.gz NQRQIWQPKLDGCG-PBHMPTJCSA-N 2 2 738.923 3.893 1 30 KHEFLP CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3nnn(C)n3)s2)C[C@@H](C)C2=[NH+]CCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095606680 562782290 /nfs/dbraw/zinc/78/22/90/562782290.db2.gz OYSXXUOWRTXTJQ-NOYPCPCSSA-N 2 2 844.020 3.842 1 30 KHEFLP CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3nnn(C)n3)s2)C[C@@H](C)C2=[NH+]CCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C ZINC000095612626 562785698 /nfs/dbraw/zinc/78/56/98/562785698.db2.gz XZAALRNRYPELIE-NRZVZKSDSA-N 2 2 826.030 3.750 1 30 KHEFLP C[N+](C)(C)CCCOc1c(Br)cc(CC(=NO)C(=O)NCCc2[nH]c(N)[nH+]c2-c2cc(O)c3[nH]cc(O)c(=O)c3c2O)cc1Br ZINC000095615898 562787638 /nfs/dbraw/zinc/78/76/38/562787638.db2.gz VRQBECPDCZNQAN-UHFFFAOYSA-O 2 2 752.441 3.761 1 30 KHEFLP C[NH+](C)CCCOc1cc[nH+]c2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176199 562792184 /nfs/dbraw/zinc/79/21/84/562792184.db2.gz ABVJWBJBEAWHAL-UHFFFAOYSA-N 2 2 530.575 3.835 1 30 KHEFLP C[NH+](C)CC(C)(C)COc1cc[nH+]c2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176208 562792193 /nfs/dbraw/zinc/79/21/93/562792193.db2.gz LZJXZALUICYIQL-UHFFFAOYSA-N 2 2 559.617 3.866 1 30 KHEFLP O=C(NCC#Cc1ccc2[nH+]ccc(OC3CC[NH2+]CC3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176220 562792159 /nfs/dbraw/zinc/79/21/59/562792159.db2.gz NDYXQAXOJSJGLJ-UHFFFAOYSA-N 2 2 528.559 3.635 1 30 KHEFLP C[NH+](C)CCCOc1cc[nH+]c2ccc(C#CCNC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)cc21 ZINC000096176233 562792238 /nfs/dbraw/zinc/79/22/38/562792238.db2.gz RILJDMOFMFVMBR-UHFFFAOYSA-N 2 2 548.565 3.974 1 30 KHEFLP C[NH+](C)CCCCOc1cc[nH+]c2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176234 562792240 /nfs/dbraw/zinc/79/22/40/562792240.db2.gz MJGISMZUWWPYND-UHFFFAOYSA-N 2 2 545.590 3.620 1 30 KHEFLP C[C@H]([NH3+])CCOc1cc[nH+]c2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176238 562792226 /nfs/dbraw/zinc/79/22/26/562792226.db2.gz YNGDHAONLNTCDJ-IBGZPJMESA-N 2 2 516.548 3.621 1 30 KHEFLP O=C(NCC#Cc1ccc2[nH+]ccc(OC[C@@H]3CCC[NH2+]C3)c2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176254 562792277 /nfs/dbraw/zinc/79/22/77/562792277.db2.gz SVQADSMQOQMXGM-HSZRJFAPSA-N 2 2 542.586 3.883 1 30 KHEFLP COc1cc2c(cc1OCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2cc[nH+]cc2)CC1 ZINC000100057586 562806457 /nfs/dbraw/zinc/80/64/57/562806457.db2.gz IRUHXTQOEHKLSG-UHFFFAOYSA-N 2 2 507.664 3.638 1 30 KHEFLP CC[NH+](CCCNC1=CC(=O)C(NCCC[N@H+](CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC ZINC000101110554 562809252 /nfs/dbraw/zinc/80/92/52/562809252.db2.gz GWPNFCVXNGPDFU-UHFFFAOYSA-N 2 2 548.728 3.927 1 30 KHEFLP CC[NH+](CCCNC1=CC(=O)C(NCCC[N@@H+](CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC ZINC000101110554 562809251 /nfs/dbraw/zinc/80/92/51/562809251.db2.gz GWPNFCVXNGPDFU-UHFFFAOYSA-N 2 2 548.728 3.927 1 30 KHEFLP COc1ccc(C[N@H+]2CCc3c(C#N)c(NC(=O)c4cc(OCCNC(N)=[NH2+])ccc4Cl)sc3C2)cc1 ZINC000103264029 562821875 /nfs/dbraw/zinc/82/18/75/562821875.db2.gz WBFZQMDKMDPVKG-UHFFFAOYSA-N 2 2 539.061 3.954 1 30 KHEFLP COc1ccc(C[N@@H+]2CCc3c(C#N)c(NC(=O)c4cc(OCCNC(N)=[NH2+])ccc4Cl)sc3C2)cc1 ZINC000103264029 562821874 /nfs/dbraw/zinc/82/18/74/562821874.db2.gz WBFZQMDKMDPVKG-UHFFFAOYSA-N 2 2 539.061 3.954 1 30 KHEFLP COC(=O)c1ccc(C[N@H+]2CCc3c(C#N)c(NC(=O)c4cc(OCCNC(N)=[NH2+])ccc4Cl)sc3C2)cc1 ZINC000103264032 562821892 /nfs/dbraw/zinc/82/18/92/562821892.db2.gz JTMOZEQIFAPMDC-UHFFFAOYSA-N 2 2 567.071 3.732 1 30 KHEFLP COC(=O)c1ccc(C[N@@H+]2CCc3c(C#N)c(NC(=O)c4cc(OCCNC(N)=[NH2+])ccc4Cl)sc3C2)cc1 ZINC000103264032 562821891 /nfs/dbraw/zinc/82/18/91/562821891.db2.gz JTMOZEQIFAPMDC-UHFFFAOYSA-N 2 2 567.071 3.732 1 30 KHEFLP N#Cc1c(NC(=O)c2cc(OCCNC(N)=[NH2+])ccc2Cl)sc2c1CC[N@H+](Cc1cccc(O)c1)C2 ZINC000103264034 562821904 /nfs/dbraw/zinc/82/19/04/562821904.db2.gz BZTOWXBUADSAKY-UHFFFAOYSA-N 2 2 525.034 3.651 1 30 KHEFLP N#Cc1c(NC(=O)c2cc(OCCNC(N)=[NH2+])ccc2Cl)sc2c1CC[N@@H+](Cc1cccc(O)c1)C2 ZINC000103264034 562821903 /nfs/dbraw/zinc/82/19/03/562821903.db2.gz BZTOWXBUADSAKY-UHFFFAOYSA-N 2 2 525.034 3.651 1 30 KHEFLP N#Cc1c2c(sc1NC(=O)c1cc(OCCNC(N)=[NH2+])ccc1Cl)C[N@@H+](Cc1ccc(C#N)cc1)CC2 ZINC000103264037 562821879 /nfs/dbraw/zinc/82/18/79/562821879.db2.gz WBBZSBCCAUZUPY-UHFFFAOYSA-N 2 2 534.045 3.817 1 30 KHEFLP N#Cc1c2c(sc1NC(=O)c1cc(OCCNC(N)=[NH2+])ccc1Cl)C[N@H+](Cc1ccc(C#N)cc1)CC2 ZINC000103264037 562821878 /nfs/dbraw/zinc/82/18/78/562821878.db2.gz WBBZSBCCAUZUPY-UHFFFAOYSA-N 2 2 534.045 3.817 1 30 KHEFLP N#Cc1c(NC(=O)c2cc(OCCNC(N)=[NH2+])ccc2Cl)sc2c1CC[N@H+](Cc1ccc(O)cc1)C2 ZINC000103264039 562821872 /nfs/dbraw/zinc/82/18/72/562821872.db2.gz IURXEWZSGLHKLQ-UHFFFAOYSA-N 2 2 525.034 3.651 1 30 KHEFLP N#Cc1c(NC(=O)c2cc(OCCNC(N)=[NH2+])ccc2Cl)sc2c1CC[N@@H+](Cc1ccc(O)cc1)C2 ZINC000103264039 562821871 /nfs/dbraw/zinc/82/18/71/562821871.db2.gz IURXEWZSGLHKLQ-UHFFFAOYSA-N 2 2 525.034 3.651 1 30 KHEFLP C[C@@H]([NH3+])CCOc1cc[nH+]c2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000144977995 562836809 /nfs/dbraw/zinc/83/68/09/562836809.db2.gz YNGDHAONLNTCDJ-LJQANCHMSA-N 2 2 516.548 3.621 1 30 KHEFLP CCc1ncnc(-c2ccc(C(=O)N[C@@H]3CCC[N@H+](C4CC[NH+](C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148331462 562841049 /nfs/dbraw/zinc/84/10/49/562841049.db2.gz UESPRRZMRKHHKI-HSZRJFAPSA-N 2 2 541.675 3.511 1 30 KHEFLP CCc1ncnc(-c2ccc(C(=O)N[C@@H]3CCC[N@@H+](C4CC[NH+](C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148331462 562841048 /nfs/dbraw/zinc/84/10/48/562841048.db2.gz UESPRRZMRKHHKI-HSZRJFAPSA-N 2 2 541.675 3.511 1 30 KHEFLP CCc1ncnc(-c2ccc(C(=O)N[C@H]3CCC[N@H+](C4CC[NH+](C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148331689 562841079 /nfs/dbraw/zinc/84/10/79/562841079.db2.gz UESPRRZMRKHHKI-QHCPKHFHSA-N 2 2 541.675 3.511 1 30 KHEFLP CCc1ncnc(-c2ccc(C(=O)N[C@H]3CCC[N@@H+](C4CC[NH+](C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148331689 562841078 /nfs/dbraw/zinc/84/10/78/562841078.db2.gz UESPRRZMRKHHKI-QHCPKHFHSA-N 2 2 541.675 3.511 1 30 KHEFLP CC/C(=[NH+]\c1ccc2c(c1)C(=O)c1ccc(/[NH+]=C(\CC)N3CC[NH+](C)CC3)cc1C2=O)N1CC[NH+](C)CC1 ZINC000169324840 562857521 /nfs/dbraw/zinc/85/75/21/562857521.db2.gz QGBIPGDYNVZOPX-WWQQVGJXSA-N 4 2 514.674 3.837 1 30 KHEFLP CS(=O)(=O)N1CCC(/[NH+]=C/[C@@H](C=[NH2+])c2ccn3c(c2)ncc3-c2cccc(NC(=O)NCC(F)(F)F)c2)CC1 ZINC000169704626 562869075 /nfs/dbraw/zinc/86/90/75/562869075.db2.gz QXJOUPTWNNQCCQ-ZROWJXSFSA-N 2 2 563.606 3.913 1 30 KHEFLP CS(=O)(=O)N1CCC(/[NH+]=C/[C@H](C=[NH2+])c2ccn3c(c2)ncc3-c2cccc(NC(=O)NCC(F)(F)F)c2)CC1 ZINC000169704627 562869079 /nfs/dbraw/zinc/86/90/79/562869079.db2.gz QXJOUPTWNNQCCQ-UCNPBSOVSA-N 2 2 563.606 3.913 1 30 KHEFLP C[NH+](C)CC#Cc1c(N)[nH+]ccc1Oc1ccc(-n2cc(C(=O)NCc3ccc(F)cc3)ccc2=O)cc1F ZINC000205984071 562876075 /nfs/dbraw/zinc/87/60/75/562876075.db2.gz PRYSLJCRIVHTSF-UHFFFAOYSA-N 2 2 529.547 3.728 1 30 KHEFLP COc1cc(=O)n(-c2ccc(Oc3cc[nH+]c(N)c3C#CC[NH+](C)C)c(F)c2)cc1C(=O)NCc1ccc(F)cc1 ZINC000206003076 562876148 /nfs/dbraw/zinc/87/61/48/562876148.db2.gz NNDJORBAJIYJFT-UHFFFAOYSA-N 2 2 559.573 3.737 1 30 KHEFLP CC(C)[C@@H]([NH3+])C(=O)OCn1ccc(=[NH+]C(=NCCCCCCOc2ccc(Cl)cc2)NC#N)cc1 ZINC000377769382 562895935 /nfs/dbraw/zinc/89/59/35/562895935.db2.gz XGZUCQRFCMOVOG-HSZRJFAPSA-N 2 2 501.031 3.592 1 30 KHEFLP CCCCCCCCCCCC[NH2+]CC[NH2+]C[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714206 562908357 /nfs/dbraw/zinc/90/83/57/562908357.db2.gz UFOFNKUBGPHIFS-HPRPSTAPSA-N 2 2 544.774 3.861 1 30 KHEFLP CCCCCCCCCCCC[NH2+]CC[NH2+]C[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714207 562908310 /nfs/dbraw/zinc/90/83/10/562908310.db2.gz UFOFNKUBGPHIFS-VZWWNPRPSA-N 2 2 544.774 3.861 1 30 KHEFLP