smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(C)cc1C[N@@H+](C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1 ZINC000020905884 195244930 /nfs/dbraw/zinc/24/49/30/195244930.db2.gz ULTVPXSIKFKILV-NDEPHWFRSA-N 1 1 497.643 4.979 10 0 JJAEMO CCOc1ccc2nc(N3CCC([NH2+]CCc4nc5ccc(Cl)cc5[nH]4)CC3)nc(C)c2c1 ZINC000012246445 521301867 /nfs/dbraw/zinc/30/18/67/521301867.db2.gz OAXZQRRQFKLCMM-UHFFFAOYSA-N 1 1 465.001 4.668 10 0 JJAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3cccc(F)c3)C2)cc1 ZINC000012242508 525110078 /nfs/dbraw/zinc/11/00/78/525110078.db2.gz CUFHWLHMMOABHP-RPBOFIJWSA-N 1 1 490.604 4.534 10 0 JJAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3cccc(F)c3)C2)cc1 ZINC000012242508 525110087 /nfs/dbraw/zinc/11/00/87/525110087.db2.gz CUFHWLHMMOABHP-RPBOFIJWSA-N 1 1 490.604 4.534 10 0 JJAEMO COc1ccc2c(c1)O[C@H](C)C[N@H+](CCC(=O)NCC[C@@]1(c3ccccc3)CCOC(C)(C)C1)C2 ZINC000012454636 525569494 /nfs/dbraw/zinc/56/94/94/525569494.db2.gz QNGORCMVNLPQQX-KPURRNSFSA-N 1 1 480.649 4.702 10 0 JJAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000022936244 555988893 /nfs/dbraw/zinc/98/88/93/555988893.db2.gz ADCFXADTLPZHTO-SFHVURJKSA-N 1 1 451.380 4.750 10 0 JJAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000022936244 555988895 /nfs/dbraw/zinc/98/88/95/555988895.db2.gz ADCFXADTLPZHTO-SFHVURJKSA-N 1 1 451.380 4.750 10 0 JJAEMO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCC[NH+]4CCN(C)CC4)c3)nnc2c1 ZINC000028702856 556340240 /nfs/dbraw/zinc/34/02/40/556340240.db2.gz LARRSIBKNUNYRQ-UHFFFAOYSA-N 1 1 482.632 4.987 10 0 JJAEMO COc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)NC(C)C)CC[N@H+](C)C4)cc1 ZINC000035426996 569694016 /nfs/dbraw/zinc/69/40/16/569694016.db2.gz JHYIDPPYJUOXRH-QHCPKHFHSA-N 1 1 450.608 4.558 10 0 JJAEMO COc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)NC(C)C)CC[N@@H+](C)C4)cc1 ZINC000035426996 569694017 /nfs/dbraw/zinc/69/40/17/569694017.db2.gz JHYIDPPYJUOXRH-QHCPKHFHSA-N 1 1 450.608 4.558 10 0 JJAEMO C[C@H](CCc1ccccc1)NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000036310603 569759481 /nfs/dbraw/zinc/75/94/81/569759481.db2.gz UAVPMTNFSSTFOY-RLWLMLJZSA-N 1 1 480.628 4.672 10 0 JJAEMO O=S(=O)(c1ccc(F)cc1)N(c1ccc2c(c1)OCO2)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000037587470 569796770 /nfs/dbraw/zinc/79/67/70/569796770.db2.gz WPLOEIXJDROMGR-UHFFFAOYSA-N 1 1 486.540 4.553 10 0 JJAEMO Cc1cc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)ccc1Nc1nccc(-c2cccnc2)n1 ZINC000038413756 569801343 /nfs/dbraw/zinc/80/13/43/569801343.db2.gz XAHUGGOJOZBPPK-UHFFFAOYSA-N 1 1 493.615 4.590 10 0 in-vitro JJAEMO CCCCCCCCCCCCCCC[C@H](O)[C@H]([NH3+])CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000060070437 717131929 /nfs/dbraw/zinc/13/19/29/717131929.db2.gz GSEOJHIBPQRSNH-PKTZIBPZSA-O 1 1 467.652 4.996 10 0 JJAEMO COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CC[N@H+](Cc2cc4ccccc4s2)C3)cc1 ZINC000014740620 523987527 /nfs/dbraw/zinc/98/75/27/523987527.db2.gz GIBYFMKDXMABAN-UHFFFAOYSA-N 1 1 474.630 4.609 10 0 JJAEMO COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CC[N@@H+](Cc2cc4ccccc4s2)C3)cc1 ZINC000014740620 523987533 /nfs/dbraw/zinc/98/75/33/523987533.db2.gz GIBYFMKDXMABAN-UHFFFAOYSA-N 1 1 474.630 4.609 10 0 JJAEMO COc1ccc2[nH]c3c(c2c1)CN(C(=O)C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2OC)C1)CC3 ZINC000014963785 525485247 /nfs/dbraw/zinc/48/52/47/525485247.db2.gz KSPWXIVBVRTOMP-LJAQVGFWSA-N 1 1 497.595 4.706 10 0 JJAEMO COc1ccc2[nH]c3c(c2c1)CN(C(=O)C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2OC)C1)CC3 ZINC000014963785 525485255 /nfs/dbraw/zinc/48/52/55/525485255.db2.gz KSPWXIVBVRTOMP-LJAQVGFWSA-N 1 1 497.595 4.706 10 0 JJAEMO O=C(c1nn(Cc2ccncc2)c2c1C[N@@H+](CC(c1ccccc1)c1ccccc1)CC2)N1CCCC1 ZINC000014531200 555818304 /nfs/dbraw/zinc/81/83/04/555818304.db2.gz JPTCNIQEUANZTB-UHFFFAOYSA-N 1 1 491.639 4.753 10 0 JJAEMO C[C@@H](CNC(=O)c1ccc2c(c1)OCO2)Oc1ccc(C[N@@H+](C)Cc2ccc3ncccc3c2)cc1 ZINC000011910216 555857407 /nfs/dbraw/zinc/85/74/07/555857407.db2.gz TYEWZXUYKNGNII-FQEVSTJZSA-N 1 1 483.568 4.793 10 0 JJAEMO O=C(c1cccnc1)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)c2cccc(Cl)c2)CCO3)C1 ZINC000012023756 562958520 /nfs/dbraw/zinc/95/85/20/562958520.db2.gz OMGUPSGBBNGFPI-HSZRJFAPSA-N 1 1 490.003 4.865 10 0 JJAEMO Cc1ccc(F)c(C[N@H+]2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n43)C[C@@H]2C)c1 ZINC000034707983 569650165 /nfs/dbraw/zinc/65/01/65/569650165.db2.gz PAYQMSAQPWMZAM-SFHVURJKSA-N 1 1 456.525 4.696 10 0 JJAEMO Cc1ccc(F)c(C[N@@H+]2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n43)C[C@@H]2C)c1 ZINC000034707983 569650167 /nfs/dbraw/zinc/65/01/67/569650167.db2.gz PAYQMSAQPWMZAM-SFHVURJKSA-N 1 1 456.525 4.696 10 0 JJAEMO COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1cccs1 ZINC000052595976 569852392 /nfs/dbraw/zinc/85/23/92/569852392.db2.gz WJPMZQZDZCSVOE-KNQAVFIVSA-N 1 1 478.643 4.685 10 0 JJAEMO COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1cccs1 ZINC000052595976 569852393 /nfs/dbraw/zinc/85/23/93/569852393.db2.gz WJPMZQZDZCSVOE-KNQAVFIVSA-N 1 1 478.643 4.685 10 0 JJAEMO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CC[N@@H+](Cc2cccc3c2NCC3)C1 ZINC000089210279 519718377 /nfs/dbraw/zinc/71/83/77/519718377.db2.gz VUZXMDAJKTULPG-HSZRJFAPSA-N 1 1 498.067 4.976 10 0 JJAEMO COc1cc(CN2C(=O)CC[C@@H]3C[N@H+](Cc4cc5ccccc5s4)CC[C@@H]32)cc(OC)c1OC ZINC000012333334 522366791 /nfs/dbraw/zinc/36/67/91/522366791.db2.gz DDJHRQGYIZRHOS-IRLDBZIGSA-N 1 1 480.630 4.940 10 0 JJAEMO O=C1c2cccc(N3CC[NH+](C/C=C/c4ccccc4)CC3)c2C(=O)N1Cc1ccccc1Cl ZINC000014880716 527126241 /nfs/dbraw/zinc/12/62/41/527126241.db2.gz SNNXBLCSOFHWNA-JXMROGBWSA-N 1 1 471.988 4.972 10 0 JJAEMO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](C/C(Cl)=C/c4ccccc4)CC3)ccc2o1 ZINC000019939836 555557777 /nfs/dbraw/zinc/55/77/77/555557777.db2.gz URGOXBATZMBIMD-HKPSVDRMSA-N 1 1 495.019 4.905 10 0 JJAEMO CCOc1ccc(CN(CCC[NH+]2CCOCC2)C(=S)Nc2cc(Cl)ccc2OC)cc1 ZINC000020176454 555682272 /nfs/dbraw/zinc/68/22/72/555682272.db2.gz SUJUIXJHVDIVMA-UHFFFAOYSA-N 1 1 478.058 4.669 10 0 JJAEMO C[C@H](CNC(=O)c1cn2ccccc2n1)Oc1ccc(C[N@@H+](C)Cc2ccc3ncccc3c2)cc1 ZINC000012151147 555923398 /nfs/dbraw/zinc/92/33/98/555923398.db2.gz ZRTFXWHEWHGAQB-OAQYLSRUSA-N 1 1 479.584 4.712 10 0 JJAEMO OCC[NH+]1CCN(CCC[C@@H]2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000019367492 563015052 /nfs/dbraw/zinc/01/50/52/563015052.db2.gz BJWAPFORUPUXRJ-GOSISDBHSA-N 1 1 454.533 4.831 10 0 in-man JJAEMO CC(C)c1ccc(C[N@H+]2CCCN(c3ccc(NC(=O)COc4ccccc4)cn3)CC2)cc1 ZINC000034681988 569643773 /nfs/dbraw/zinc/64/37/73/569643773.db2.gz AHGYMWFYTASVAH-UHFFFAOYSA-N 1 1 458.606 4.935 10 0 JJAEMO C[C@H](CCc1ccccc1)NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000036310599 569759409 /nfs/dbraw/zinc/75/94/09/569759409.db2.gz UAVPMTNFSSTFOY-QFQXNSOFSA-N 1 1 480.628 4.672 10 0 JJAEMO C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000036310596 569759431 /nfs/dbraw/zinc/75/94/31/569759431.db2.gz UAVPMTNFSSTFOY-HFZDXXHNSA-N 1 1 480.628 4.672 10 0 JJAEMO C[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccccc2-n2cccn2)CC1 ZINC000014990415 523418738 /nfs/dbraw/zinc/41/87/38/523418738.db2.gz CKSQSWPKJZOBNA-LJAQVGFWSA-N 1 1 479.628 4.863 10 0 JJAEMO COc1ccc(CN2CCC([C@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)c(F)c1 ZINC000012279915 524024553 /nfs/dbraw/zinc/02/45/53/524024553.db2.gz XJRFGJKQTAWLBW-NDEPHWFRSA-N 1 1 482.619 4.971 10 0 JJAEMO COc1ccc(CN2CCC([C@H](Cc3ccccc3F)[N@@H+](C)Cc3cn(C)nc3C)CC2)c(F)c1 ZINC000012279915 524024557 /nfs/dbraw/zinc/02/45/57/524024557.db2.gz XJRFGJKQTAWLBW-NDEPHWFRSA-N 1 1 482.619 4.971 10 0 JJAEMO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](C/C(Cl)=C/c4ccccc4)CC3)ccc2o1 ZINC000019939837 555557867 /nfs/dbraw/zinc/55/78/67/555557867.db2.gz URGOXBATZMBIMD-GBQPJDALSA-N 1 1 495.019 4.905 10 0 JJAEMO C[N@@H+](Cc1cccs1)Cc1ccc(OCC[C@@H]2CCCCN2C(=O)c2cnsn2)cc1 ZINC000020255570 555743656 /nfs/dbraw/zinc/74/36/56/555743656.db2.gz OSASYMNLXMKFIY-IBGZPJMESA-N 1 1 456.637 4.695 10 0 JJAEMO COc1ccc(/C=C/C(=O)NCC[N@H+]2Cc3ccccc3O[C@H](c3ccsc3)C2)cc1OC ZINC000015005744 555850190 /nfs/dbraw/zinc/85/01/90/555850190.db2.gz VBZKBTFVVIYMDL-NRGMSUJUSA-N 1 1 464.587 4.531 10 0 JJAEMO COc1ccc(/C=C/C(=O)NCC[N@@H+]2Cc3ccccc3O[C@H](c3ccsc3)C2)cc1OC ZINC000015005744 555850192 /nfs/dbraw/zinc/85/01/92/555850192.db2.gz VBZKBTFVVIYMDL-NRGMSUJUSA-N 1 1 464.587 4.531 10 0 JJAEMO O=C(NCc1cccnc1)c1cc2cc(C3(O)CC[NH+](Cc4c(F)cccc4F)CC3)ccc2o1 ZINC000015070221 555869842 /nfs/dbraw/zinc/86/98/42/555869842.db2.gz IBNNTCFOTWCGDR-UHFFFAOYSA-N 1 1 477.511 4.520 10 0 JJAEMO COc1ccc(CN2CCC([C@@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)c(F)c1 ZINC000012279914 524024925 /nfs/dbraw/zinc/02/49/25/524024925.db2.gz XJRFGJKQTAWLBW-MUUNZHRXSA-N 1 1 482.619 4.971 10 0 JJAEMO COc1ccc(CN2CCC([C@@H](Cc3ccccc3F)[N@@H+](C)Cc3cn(C)nc3C)CC2)c(F)c1 ZINC000012279914 524024926 /nfs/dbraw/zinc/02/49/26/524024926.db2.gz XJRFGJKQTAWLBW-MUUNZHRXSA-N 1 1 482.619 4.971 10 0 JJAEMO O=C(CC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCN(c2nc3ccccc3s2)CC1 ZINC000020452770 526496230 /nfs/dbraw/zinc/49/62/30/526496230.db2.gz NAMZXTBVBVFSDZ-AREMUKBSSA-N 1 1 498.652 4.971 10 0 JJAEMO C[C@H](CNC(=O)c1ccc2c(c1)OCO2)Oc1ccc(C[N@@H+](C)Cc2ccc3ncccc3c2)cc1 ZINC000011910217 555857387 /nfs/dbraw/zinc/85/73/87/555857387.db2.gz TYEWZXUYKNGNII-HXUWFJFHSA-N 1 1 483.568 4.793 10 0 JJAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000022936241 555988902 /nfs/dbraw/zinc/98/89/02/555988902.db2.gz ADCFXADTLPZHTO-GOSISDBHSA-N 1 1 451.380 4.750 10 0 JJAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000022936241 555988905 /nfs/dbraw/zinc/98/89/05/555988905.db2.gz ADCFXADTLPZHTO-GOSISDBHSA-N 1 1 451.380 4.750 10 0 JJAEMO CC(=O)N1CCC[C@H]2[C@@H](C[C@@H]3CC[C@@]4(O)C(=N3)C[C@@H]3C[C@@H](C)C[C@H]5[C@@H]3C[C@@H]4C[N@@H+]5C)C[C@H](C)C[C@H]21 ZINC000056871310 560083201 /nfs/dbraw/zinc/08/32/01/560083201.db2.gz QRIZONDFXOOWTA-MREYPERPSA-N 1 1 483.741 4.771 10 0 biogenic,in-vitro JJAEMO O=C(c1cccnc1)[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)c2cccc(Cl)c2)CCO3)C1 ZINC000012023766 562958571 /nfs/dbraw/zinc/95/85/71/562958571.db2.gz OMGUPSGBBNGFPI-QHCPKHFHSA-N 1 1 490.003 4.865 10 0 JJAEMO Cn1cc(-c2ccc3c(c2)CCN3CC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c1nc[nH+]c2N ZINC000097974823 569748205 /nfs/dbraw/zinc/74/82/05/569748205.db2.gz ZWDWGLVLLJCBMR-UHFFFAOYSA-N 1 1 469.442 4.621 10 0 JJAEMO CCN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3nc(-c4ccccc4)cs3)CC2)C1=O ZINC000014732208 521526708 /nfs/dbraw/zinc/52/67/08/521526708.db2.gz XKVQZHNFMWJEDG-UHFFFAOYSA-N 1 1 474.630 4.672 10 0 JJAEMO Cn1cc(C[N@@H+](C)Cc2ccc(OC3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc2)cn1 ZINC000014991364 523516197 /nfs/dbraw/zinc/51/61/97/523516197.db2.gz QIDIAFVPSXVMKG-UHFFFAOYSA-N 1 1 486.538 4.755 10 0 JJAEMO COc1ccc2c(c1)O[C@H](C)C[N@H+](CCC(=O)NCC[C@]1(c3ccccc3)CCOC(C)(C)C1)C2 ZINC000012454638 525570223 /nfs/dbraw/zinc/57/02/23/525570223.db2.gz QNGORCMVNLPQQX-MNNSJKJDSA-N 1 1 480.649 4.702 10 0 JJAEMO Cc1c(C(=O)N2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)sc2ncnc(NCc3ccco3)c12 ZINC000015005879 555850575 /nfs/dbraw/zinc/85/05/75/555850575.db2.gz OZCXUQRJIZDPMU-OAQYLSRUSA-N 1 1 487.629 4.520 10 0 JJAEMO CC(C)Oc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CC[NH+](C)CC1 ZINC000040919187 563156546 /nfs/dbraw/zinc/15/65/46/563156546.db2.gz SISPHKIVBBRCSU-UHFFFAOYSA-N 1 1 488.419 4.923 10 0 JJAEMO COC(=O)c1sc2nc(C[NH+]3CCN(c4ccccc4)CC3)ccc2c1NC(=O)C1CCCCC1 ZINC000064152303 569616441 /nfs/dbraw/zinc/61/64/41/569616441.db2.gz HHDNNQDCKRIAPW-UHFFFAOYSA-N 1 1 492.645 4.924 10 0 JJAEMO C[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccccc2-n2cccn2)CC1 ZINC000014990417 523417940 /nfs/dbraw/zinc/41/79/40/523417940.db2.gz CKSQSWPKJZOBNA-GDLZYMKVSA-N 1 1 479.628 4.863 10 0 JJAEMO COc1cccc(NC(=O)CC[C@H]2C[N@@H+](Cc3cccc4ccccc43)CC[C@H]2N2CCOCC2)c1 ZINC000019837503 555507843 /nfs/dbraw/zinc/50/78/43/555507843.db2.gz NGCTYTVPLQTVSV-ABYGYWHVSA-N 1 1 487.644 4.790 10 0 JJAEMO CCOc1ccc(CN(CCC[NH+]2CCOCC2)C(=S)Nc2ccc(F)c(Cl)c2)cc1 ZINC000020176458 555682266 /nfs/dbraw/zinc/68/22/66/555682266.db2.gz WRISUCPAKCMSSM-UHFFFAOYSA-N 1 1 466.022 4.799 10 0 JJAEMO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)nnc2c1 ZINC000035998707 563121766 /nfs/dbraw/zinc/12/17/66/563121766.db2.gz VATOEUXNKZGEPM-UHFFFAOYSA-N 1 1 466.589 4.748 10 0 JJAEMO CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2C[NH2+]Cc2ccccc2Cl)CC1 ZINC000014956610 520963308 /nfs/dbraw/zinc/96/33/08/520963308.db2.gz KMJTZOLEGJTOMR-UHFFFAOYSA-N 1 1 452.986 4.765 10 0 JJAEMO COC(=O)c1sc2nc(C[N@H+]3CC[C@@H]4CCCC[C@H]4C3)ccc2c1NC(=O)c1ccoc1 ZINC000012242776 522436228 /nfs/dbraw/zinc/43/62/28/522436228.db2.gz QDMVVZBBTGBIRI-HOTGVXAUSA-N 1 1 453.564 4.940 10 0 JJAEMO COc1ccc(NC(=O)CC[C@H]2C[N@@H+](Cc3cccc4ccccc43)CC[C@H]2N2CCOCC2)cc1 ZINC000014881464 524483601 /nfs/dbraw/zinc/48/36/01/524483601.db2.gz VOJTVZTYISGSCR-ABYGYWHVSA-N 1 1 487.644 4.790 10 0 JJAEMO COc1ccc2[nH]c3c(c2c1)CN(C(=O)C[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2OC)C1)CC3 ZINC000014963789 525485017 /nfs/dbraw/zinc/48/50/17/525485017.db2.gz KSPWXIVBVRTOMP-GDLZYMKVSA-N 1 1 497.595 4.706 10 0 JJAEMO COc1ccc2[nH]c3c(c2c1)CN(C(=O)C[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2OC)C1)CC3 ZINC000014963789 525485022 /nfs/dbraw/zinc/48/50/22/525485022.db2.gz KSPWXIVBVRTOMP-GDLZYMKVSA-N 1 1 497.595 4.706 10 0 JJAEMO NC(=O)C1([NH+]2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1 ZINC000000608266 553711486 /nfs/dbraw/zinc/71/14/86/553711486.db2.gz QAZKXHSIKKNOHH-UHFFFAOYSA-N 1 1 481.084 4.773 10 0 world JJAEMO CN(C[C@H]1CCC[N@@H+](C)C1)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 ZINC000012024235 562958577 /nfs/dbraw/zinc/95/85/77/562958577.db2.gz CYZOFQAALVNCPI-KRWDZBQOSA-N 1 1 498.553 4.639 10 0 JJAEMO CC(C)OC[C@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104982918 569847978 /nfs/dbraw/zinc/84/79/78/569847978.db2.gz YGLZZIDEEFVFIQ-WOJBJXKFSA-N 1 1 469.384 4.914 10 0 JJAEMO CCCN(C)c1cc(-c2ccccc2)nc(SCc2cccc(C(=O)N3CC[NH+](C)CC3)c2)n1 ZINC000036038705 521512559 /nfs/dbraw/zinc/51/25/59/521512559.db2.gz NSQPTRSUZPANAN-UHFFFAOYSA-N 1 1 475.662 4.670 10 0 JJAEMO OCCOc1ccc(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 ZINC000014882360 527559025 /nfs/dbraw/zinc/55/90/25/527559025.db2.gz WQWFTTWYYZTLJW-VWLOTQADSA-N 1 1 466.585 4.956 10 0 JJAEMO Cc1c(C(=O)N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)sc2ncnc(NCc3ccco3)c12 ZINC000015005881 555850594 /nfs/dbraw/zinc/85/05/94/555850594.db2.gz OZCXUQRJIZDPMU-NRFANRHFSA-N 1 1 487.629 4.520 10 0 JJAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3ccc(F)cc3)C2)cc1 ZINC000012242316 555945531 /nfs/dbraw/zinc/94/55/31/555945531.db2.gz FQXHDQDRMMIIIQ-RPBOFIJWSA-N 1 1 490.604 4.534 10 0 JJAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3ccc(F)cc3)C2)cc1 ZINC000012242316 555945533 /nfs/dbraw/zinc/94/55/33/555945533.db2.gz FQXHDQDRMMIIIQ-RPBOFIJWSA-N 1 1 490.604 4.534 10 0 JJAEMO COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1 ZINC000206729089 569874691 /nfs/dbraw/zinc/87/46/91/569874691.db2.gz VSKQQUAAWOVMOQ-UHFFFAOYSA-N 1 1 463.365 4.790 10 0 JJAEMO Cc1nn(C)cc1C[N@@H+](C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1 ZINC000020905886 195245047 /nfs/dbraw/zinc/24/50/47/195245047.db2.gz ULTVPXSIKFKILV-MUUNZHRXSA-N 1 1 497.643 4.979 10 0 JJAEMO CC(C)OC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146369 519771889 /nfs/dbraw/zinc/77/18/89/519771889.db2.gz YGLZZIDEEFVFIQ-PMACEKPBSA-N 1 1 469.384 4.914 10 0 JJAEMO O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(C(=O)OC[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000020508571 527632640 /nfs/dbraw/zinc/63/26/40/527632640.db2.gz XBAQBIMPXREJQJ-LLPZWECASA-N 1 1 477.630 4.634 10 0 JJAEMO COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc(F)cc3)CC2)[N@@H+](C)Cc2ccccn2)c1 ZINC000011791107 555827551 /nfs/dbraw/zinc/82/75/51/555827551.db2.gz KWEFBYZQVOBQIN-MHZLTWQESA-N 1 1 461.581 4.825 10 0 JJAEMO COc1ccc(/C=C/C(=O)NCC[N@H+]2Cc3ccccc3O[C@@H](c3ccsc3)C2)cc1OC ZINC000015005746 555850540 /nfs/dbraw/zinc/85/05/40/555850540.db2.gz VBZKBTFVVIYMDL-GVODCENMSA-N 1 1 464.587 4.531 10 0 JJAEMO COc1ccc(/C=C/C(=O)NCC[N@@H+]2Cc3ccccc3O[C@@H](c3ccsc3)C2)cc1OC ZINC000015005746 555850541 /nfs/dbraw/zinc/85/05/41/555850541.db2.gz VBZKBTFVVIYMDL-GVODCENMSA-N 1 1 464.587 4.531 10 0 JJAEMO C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000014884948 523186916 /nfs/dbraw/zinc/18/69/16/523186916.db2.gz VJIGPDUXPFSGHR-UHFFFAOYSA-N 1 1 489.641 4.963 10 0 JJAEMO CCOC(=O)C1CC[NH+]([C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000025338033 556209819 /nfs/dbraw/zinc/20/98/19/556209819.db2.gz LGIBFFPVWIJAFO-RPBOFIJWSA-N 1 1 499.032 4.843 10 0 JJAEMO Cc1ccc(F)c(C[N@H+]2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n43)C[C@H]2C)c1 ZINC000230124352 570045272 /nfs/dbraw/zinc/04/52/72/570045272.db2.gz PAYQMSAQPWMZAM-GOSISDBHSA-N 1 1 456.525 4.696 10 0 JJAEMO Cc1ccc(F)c(C[N@@H+]2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n43)C[C@H]2C)c1 ZINC000230124352 570045274 /nfs/dbraw/zinc/04/52/74/570045274.db2.gz PAYQMSAQPWMZAM-GOSISDBHSA-N 1 1 456.525 4.696 10 0 JJAEMO CC(C)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3nc4ccccc4s3)CC2)C1=O ZINC000014742743 519719419 /nfs/dbraw/zinc/71/94/19/519719419.db2.gz SHZGOXYHIKIZKN-UHFFFAOYSA-N 1 1 476.646 4.794 10 0 JJAEMO COc1cc(CN2C(=O)CC[C@@H]3C[N@H+](C/C(Cl)=C/c4ccccc4)CC[C@@H]32)cc(OC)c1OC ZINC000020452222 522364587 /nfs/dbraw/zinc/36/45/87/522364587.db2.gz WPZPCVHFVBYGIQ-XIKSMFTRSA-N 1 1 485.024 4.805 10 0 JJAEMO COC(=O)[C@@H]1CCC[N@H+]1C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 ZINC000014986382 523693996 /nfs/dbraw/zinc/69/39/96/523693996.db2.gz PLRCJKZUQRWVDR-SANMLTNESA-N 1 1 463.622 4.644 10 0 JJAEMO Cc1ccc(C)c(C[N@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NCc2cccnc2)c1 ZINC000012246330 524103975 /nfs/dbraw/zinc/10/39/75/524103975.db2.gz ARYJGSMRVDNYOY-RDGATRHJSA-N 1 1 471.630 4.626 10 0 JJAEMO OCCOc1ccc(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 ZINC000014882359 527558846 /nfs/dbraw/zinc/55/88/46/527558846.db2.gz WQWFTTWYYZTLJW-RUZDIDTESA-N 1 1 466.585 4.956 10 0 JJAEMO COc1cccc(C[C@H](C2CCN(C(=O)c3ccc(F)cc3)CC2)[N@@H+](C)Cc2ccccn2)c1 ZINC000011791108 555827534 /nfs/dbraw/zinc/82/75/34/555827534.db2.gz KWEFBYZQVOBQIN-HHHXNRCGSA-N 1 1 461.581 4.825 10 0 JJAEMO CC(=O)Nc1nc2c(cccc2Oc2cc(N3CC[NH+]([C@@H](C)c4ccc(F)cc4)CC3)ncn2)s1 ZINC000014974188 563010076 /nfs/dbraw/zinc/01/00/76/563010076.db2.gz QUHZTEMPQQZPNB-INIZCTEOSA-N 1 1 492.580 4.859 10 0 JJAEMO COc1cccc(C[NH+]2CCC(N(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)CC2)c1OC ZINC000034683667 569644511 /nfs/dbraw/zinc/64/45/11/569644511.db2.gz ZJSQDWFLYYCWTH-UHFFFAOYSA-N 1 1 484.593 4.703 10 0 JJAEMO CC(C)OC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104982922 569847974 /nfs/dbraw/zinc/84/79/74/569847974.db2.gz YGLZZIDEEFVFIQ-VQTJNVASSA-N 1 1 469.384 4.914 10 0 JJAEMO CC(C)OC[C@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146368 519773944 /nfs/dbraw/zinc/77/39/44/519773944.db2.gz YGLZZIDEEFVFIQ-UXHICEINSA-N 1 1 469.384 4.914 10 0 JJAEMO C[N@@H+](Cc1cccs1)Cc1ccc(OCC[C@H]2CCCCN2C(=O)c2cnsn2)cc1 ZINC000020255572 555743810 /nfs/dbraw/zinc/74/38/10/555743810.db2.gz OSASYMNLXMKFIY-LJQANCHMSA-N 1 1 456.637 4.695 10 0 JJAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000022936237 555989104 /nfs/dbraw/zinc/98/91/04/555989104.db2.gz ZSTUEFMNKGZZBY-LJQANCHMSA-N 1 1 451.380 4.750 10 0 JJAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000022936237 555989107 /nfs/dbraw/zinc/98/91/07/555989107.db2.gz ZSTUEFMNKGZZBY-LJQANCHMSA-N 1 1 451.380 4.750 10 0 JJAEMO CN(C[C@@H]1CCC[N@@H+](C)C1)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 ZINC000012024230 562958529 /nfs/dbraw/zinc/95/85/29/562958529.db2.gz CYZOFQAALVNCPI-QGZVFWFLSA-N 1 1 498.553 4.639 10 0 JJAEMO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCC[NH+]4CCN(C)CC4)cc3)nnc2c1 ZINC000028702854 563074785 /nfs/dbraw/zinc/07/47/85/563074785.db2.gz LRRYSZJODUIJIM-UHFFFAOYSA-N 1 1 482.632 4.987 10 0 JJAEMO COc1ccccc1C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 ZINC000034681466 569643369 /nfs/dbraw/zinc/64/33/69/569643369.db2.gz LXAIHHSIDBRSCX-UHFFFAOYSA-N 1 1 470.495 4.684 10 0 JJAEMO COc1cccc(N(C2CC[NH+](Cc3cc(OC)ccc3OC)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000034683869 569644620 /nfs/dbraw/zinc/64/46/20/569644620.db2.gz LJDWCBXWYGDZLA-UHFFFAOYSA-N 1 1 496.629 4.572 10 0 JJAEMO CC(C)CCN(Cc1c(-c2ccc(F)cc2)noc1N1CC[NH+](C)CC1)C(=O)c1cccs1 ZINC000036312290 569760096 /nfs/dbraw/zinc/76/00/96/569760096.db2.gz TVNSDCHINJCGPP-UHFFFAOYSA-N 1 1 470.614 4.983 10 0 JJAEMO CCCCCCCCCCCCCCC[C@H](O)[C@@H]([NH3+])CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000060070442 717131944 /nfs/dbraw/zinc/13/19/44/717131944.db2.gz GSEOJHIBPQRSNH-GOTSBHOMSA-O 1 1 467.652 4.996 10 0 JJAEMO C[C@@H](CNC(=O)c1cn2ccccc2n1)Oc1ccc(C[N@@H+](C)Cc2ccc3ncccc3c2)cc1 ZINC000012151146 555923420 /nfs/dbraw/zinc/92/34/20/555923420.db2.gz ZRTFXWHEWHGAQB-NRFANRHFSA-N 1 1 479.584 4.712 10 0 JJAEMO COc1ccc2ccccc2c1C[N@H+]1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NC(C)C ZINC000012162174 555931287 /nfs/dbraw/zinc/93/12/87/555931287.db2.gz WFYYCUDTNXYNLU-CYFREDJKSA-N 1 1 474.630 4.985 10 0 JJAEMO COc1cc(CNCC[NH+](C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876380 195236033 /nfs/dbraw/zinc/23/60/33/195236033.db2.gz PMJOEGHAPQDBTL-UHFFFAOYSA-N 1 1 462.215 4.995 10 0 JJAEMO O=C(CC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCN(c2nc3ccccc3s2)CC1 ZINC000020452768 526496807 /nfs/dbraw/zinc/49/68/07/526496807.db2.gz NAMZXTBVBVFSDZ-SANMLTNESA-N 1 1 498.652 4.971 10 0 JJAEMO O=C(c1cccs1)N1CCC(Oc2ccc(C[NH+]3CCN(c4ccccc4F)CC3)cc2)CC1 ZINC000014970633 526836054 /nfs/dbraw/zinc/83/60/54/526836054.db2.gz FIVNSWWTEAKFGH-UHFFFAOYSA-N 1 1 479.621 4.893 10 0 JJAEMO O=C1c2cccc(N3CC[NH+](Cc4cccc(Cl)c4)CC3)c2C(=O)N1Cc1ccsc1 ZINC000014987101 527125673 /nfs/dbraw/zinc/12/56/73/527125673.db2.gz DHWOJNMCPCGNOX-UHFFFAOYSA-N 1 1 451.979 4.520 10 0 JJAEMO O=C1c2cccc(N3CC[NH+](Cc4ccc(F)cc4)CC3)c2C(=O)N1Cc1ccccc1Cl ZINC000014993945 527126481 /nfs/dbraw/zinc/12/64/81/527126481.db2.gz TVSWWARYYFLDQT-UHFFFAOYSA-N 1 1 463.940 4.598 10 0 JJAEMO C[NH+]1CCN(C(=O)Nc2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3)CC1 ZINC000009251546 555025443 /nfs/dbraw/zinc/02/54/43/555025443.db2.gz CBBPWBMAQQLPDN-UHFFFAOYSA-N 1 1 458.587 4.778 10 0 JJAEMO CCOc1cc(C[N@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)ccc1O ZINC000014999782 555844275 /nfs/dbraw/zinc/84/42/75/555844275.db2.gz QPZNRZNFAVCMLF-CTNGQTDRSA-N 1 1 462.512 4.823 10 0 JJAEMO COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(SC)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000011912798 555862008 /nfs/dbraw/zinc/86/20/08/555862008.db2.gz FBPYHHRQVPUPGU-WIOPSUGQSA-N 1 1 485.669 4.514 10 0 JJAEMO COC(=O)CC[C@H]1CN(Cc2ccc(SC)cc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000011912798 555862013 /nfs/dbraw/zinc/86/20/13/555862013.db2.gz FBPYHHRQVPUPGU-WIOPSUGQSA-N 1 1 485.669 4.514 10 0 JJAEMO CCOC(=O)C1CC[NH+]([C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000025338026 556209542 /nfs/dbraw/zinc/20/95/42/556209542.db2.gz LGIBFFPVWIJAFO-DQEYMECFSA-N 1 1 499.032 4.843 10 0 JJAEMO Cc1ccc(/C=C/C(=O)NCCCC[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000022463332 563017017 /nfs/dbraw/zinc/01/70/17/563017017.db2.gz DVYCNKDRINREMB-WUKNDPDISA-N 1 1 468.645 4.707 10 0 in-man JJAEMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1c2occc2ccc1Cl ZINC000027990255 563053905 /nfs/dbraw/zinc/05/39/05/563053905.db2.gz RKYPKTQFNMWIJF-UHFFFAOYSA-N 1 1 468.941 4.883 10 0 JJAEMO COc1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)NC(C)C)CC[N@H+](C)C4)cc1 ZINC000035426998 569694059 /nfs/dbraw/zinc/69/40/59/569694059.db2.gz JHYIDPPYJUOXRH-HSZRJFAPSA-N 1 1 450.608 4.558 10 0 JJAEMO COc1ccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)NC(C)C)CC[N@@H+](C)C4)cc1 ZINC000035426998 569694060 /nfs/dbraw/zinc/69/40/60/569694060.db2.gz JHYIDPPYJUOXRH-HSZRJFAPSA-N 1 1 450.608 4.558 10 0 JJAEMO CC(=O)Nc1cc(C(=O)NCC[N@H+](C)Cc2ccccc2)ccc1Sc1ccc(F)cc1 ZINC000003048818 194218122 /nfs/dbraw/zinc/21/81/22/194218122.db2.gz GVQYSXFXOSUPLQ-UHFFFAOYSA-N 1 1 451.567 4.797 10 0 JJAEMO CSc1ccccc1C(=O)NCc1c(C)ncc2c1CC[N@H+](Cc1cccn1-c1nccs1)C2 ZINC000020820878 195229366 /nfs/dbraw/zinc/22/93/66/195229366.db2.gz QWONCWLWRZNZBW-UHFFFAOYSA-N 1 1 489.670 4.847 10 0 JJAEMO CSc1ccccc1C(=O)NCc1c(C)ncc2c1CC[N@@H+](Cc1cccn1-c1nccs1)C2 ZINC000020820878 195229369 /nfs/dbraw/zinc/22/93/69/195229369.db2.gz QWONCWLWRZNZBW-UHFFFAOYSA-N 1 1 489.670 4.847 10 0 JJAEMO CC(C)CN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3nc4ccccc4s3)CC2)C1=O ZINC000014741434 519719493 /nfs/dbraw/zinc/71/94/93/519719493.db2.gz LRDJCDUZICUKNY-UHFFFAOYSA-N 1 1 462.619 4.751 10 0 JJAEMO COc1cc(C[N@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3cccnc3)C2)ccc1OCc1ccccc1 ZINC000014991955 522398881 /nfs/dbraw/zinc/39/88/81/522398881.db2.gz BDORAIHDKCZDAF-FTJBHMTQSA-N 1 1 471.601 4.682 10 0 JJAEMO CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[N@@H+](CC(c1ccccc1)c1ccccc1)CC2 ZINC000014747770 524032476 /nfs/dbraw/zinc/03/24/76/524032476.db2.gz SXLSNFPVZPMXJN-UHFFFAOYSA-N 1 1 464.613 4.823 10 0 JJAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3ccc(C)cc3)C2)cc1 ZINC000012246347 525108469 /nfs/dbraw/zinc/10/84/69/525108469.db2.gz BLPQQFJEWLCSPN-FTJBHMTQSA-N 1 1 486.641 4.703 10 0 JJAEMO COc1ccc([C@H]2OC[C@H]3C[C@H](n4ccc5c4nc[nH+]c5N[C@H]4CCc5ccccc54)[C@@H](O)[C@H]3O2)cc1 ZINC000077291850 525432278 /nfs/dbraw/zinc/43/22/78/525432278.db2.gz MPHAQTOCAUGHAB-JEPPDLIRSA-N 1 1 498.583 4.575 10 0 in-vitro JJAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000022936239 555988950 /nfs/dbraw/zinc/98/89/50/555988950.db2.gz ZSTUEFMNKGZZBY-IBGZPJMESA-N 1 1 451.380 4.750 10 0 JJAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000022936239 555988953 /nfs/dbraw/zinc/98/89/53/555988953.db2.gz ZSTUEFMNKGZZBY-IBGZPJMESA-N 1 1 451.380 4.750 10 0 JJAEMO CCOC(=O)C1CC[NH+]([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000025338029 556209746 /nfs/dbraw/zinc/20/97/46/556209746.db2.gz LGIBFFPVWIJAFO-LOSJGSFVSA-N 1 1 499.032 4.843 10 0 JJAEMO CCOC(=O)C1CC[NH+]([C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000025338036 556209773 /nfs/dbraw/zinc/20/97/73/556209773.db2.gz LGIBFFPVWIJAFO-JWQCQUIFSA-N 1 1 499.032 4.843 10 0 JJAEMO OCC[NH+]1CCN(CCC[C@H]2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000023358283 563020112 /nfs/dbraw/zinc/02/01/12/563020112.db2.gz BJWAPFORUPUXRJ-SFHVURJKSA-N 1 1 454.533 4.831 10 0 in-man JJAEMO COc1ccc([C@@H]2OC[C@H]3C[C@H](n4ccc5c4nc[nH+]c5N[C@H]4CCc5ccccc54)[C@@H](O)[C@H]3O2)cc1 ZINC000077291846 569705633 /nfs/dbraw/zinc/70/56/33/569705633.db2.gz MPHAQTOCAUGHAB-DQABOBBKSA-N 1 1 498.583 4.575 10 0 in-vitro JJAEMO C[C@@H](CCc1ccccc1)NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000036310601 569759418 /nfs/dbraw/zinc/75/94/18/569759418.db2.gz UAVPMTNFSSTFOY-LVXARBLLSA-N 1 1 480.628 4.672 10 0 JJAEMO