smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[NH+]1CCN(c2ccc(OC[C@@H]3C[C@@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000003793175 561682408 /nfs/dbraw/zinc/68/24/08/561682408.db2.gz RBTJRKDOJIWUNS-JYFHCDHNSA-N 1 0 516.473 4.879 1 10 KJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(OC)c(OC)c2)c1 ZINC000013863491 561735058 /nfs/dbraw/zinc/73/50/58/561735058.db2.gz GZDKDBLVDSXGHM-QNEJGDQOSA-N 1 0 528.013 4.605 1 10 KJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cc(OC)cc(OC)c2)c1 ZINC000013863493 561735128 /nfs/dbraw/zinc/73/51/28/561735128.db2.gz KTHGNVBVZSCZCA-QNEJGDQOSA-N 1 0 528.013 4.605 1 10 KJCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC[C@@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc1 ZINC000026385115 561784102 /nfs/dbraw/zinc/78/41/02/561784102.db2.gz RXIPBLIBGPJHJF-SANMLTNESA-N 1 0 568.696 4.866 1 10 KJCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC[C@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc1 ZINC000026385119 561784139 /nfs/dbraw/zinc/78/41/39/561784139.db2.gz RXIPBLIBGPJHJF-AREMUKBSSA-N 1 0 568.696 4.866 1 10 KJCFRO C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1OCc1ccccc1 ZINC000026401684 561788447 /nfs/dbraw/zinc/78/84/47/561788447.db2.gz PEISEPULLFWCAV-SLZSTKJSSA-N 1 0 694.737 4.905 1 10 KJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cc(OC)c(OC)c(OC)c2)c1 ZINC000026575512 561799294 /nfs/dbraw/zinc/79/92/94/561799294.db2.gz QYMYUAYALRNHHU-ULIFNZDWSA-N 1 0 558.039 4.614 1 10 KJCFRO NC(=[NH2+])NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026851462 561827278 /nfs/dbraw/zinc/82/72/78/561827278.db2.gz WXQJKEOBFGSFNV-UHFFFAOYSA-N 1 0 535.630 4.825 1 10 KJCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2[nH+]c2ccc(N)cc21 ZINC000026941249 561828076 /nfs/dbraw/zinc/82/80/76/561828076.db2.gz CCXCEZOYQGNSQK-UHFFFAOYSA-N 1 0 534.379 4.699 1 10 KJCFRO CC[NH+](CC)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 ZINC000027107076 561840451 /nfs/dbraw/zinc/84/04/51/561840451.db2.gz DIRFYWZRYBCEGE-CDZUIXILSA-N 1 0 638.854 4.517 1 10 KJCFRO CCCC[NH2+]C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 ZINC000027107079 561840422 /nfs/dbraw/zinc/84/04/22/561840422.db2.gz DPZAFRFZVOQGQT-CDZUIXILSA-N 1 0 638.854 4.565 1 10 KJCFRO Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)C[NH+]2CCCCC2)C(=O)N2CCC(CCF)CC2)cc1 ZINC000027110246 561841519 /nfs/dbraw/zinc/84/15/19/561841519.db2.gz IIVHKZFYEZFCGO-WEZIJMHWSA-N 1 0 650.865 4.661 1 10 KJCFRO CCOC(=O)c1c(CCN2C(=O)c3ccccc3C2=O)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1 ZINC000027421282 561857719 /nfs/dbraw/zinc/85/77/19/561857719.db2.gz ALFKNYIWXLVKFC-UHFFFAOYSA-N 1 0 531.654 4.649 1 10 KJCFRO CCOC(=O)Nc1cc(CO)cc(Nc2c3cccc(C)c3nc3c(C(=O)NCC[NH+](C)C)cccc32)c1 ZINC000027525077 561865897 /nfs/dbraw/zinc/86/58/97/561865897.db2.gz ZLVUYAVWCQRVCC-UHFFFAOYSA-N 1 0 515.614 4.792 1 10 KJCFRO C[NH+](C)CCCOc1ccc(S(=O)(=O)N(CC(=O)N=NC2C(=O)N=C3C=CNC=C32)c2ccc(Cl)cc2)cc1 ZINC000028530980 561935011 /nfs/dbraw/zinc/93/50/11/561935011.db2.gz KMUMSXOOEHTRON-NVQSTNCTSA-N 1 0 571.059 4.758 1 10 KJCFRO CC[NH+](CC)CCn1nc2c3c1ccc(NCCN1CCN(C(=O)OCc4ccccc4)CC1)c3C(=O)c1ccccc1-2 ZINC000028757358 561956812 /nfs/dbraw/zinc/95/68/12/561956812.db2.gz PHFFOCYIVSVYSF-UHFFFAOYSA-N 1 0 580.733 4.956 1 10 KJCFRO Cc1cc(Nc2ccc(O)c(C[NH+]3CCN(C)CC3)c2)nc(Nc2nc3cc(Cl)c(Cl)cc3[nH]2)n1 ZINC000028759061 561957436 /nfs/dbraw/zinc/95/74/36/561957436.db2.gz JBAPGDQNYCBYNF-UHFFFAOYSA-N 1 0 513.433 4.908 1 10 KJCFRO CC[NH+](CC)CCn1nc2c3c1ccc(NCCN(C)C(=O)OCc1ccccc1)c3C(=O)c1c(O)ccc(O)c1-2 ZINC000028759116 561957472 /nfs/dbraw/zinc/95/74/72/561957472.db2.gz MQFUAMPBBZNGPL-UHFFFAOYSA-N 1 0 557.651 4.681 1 10 KJCFRO CC(C)[NH+]1CCN(c2ccc(OC[C@H]3C[C@@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000028759771 561957651 /nfs/dbraw/zinc/95/76/51/561957651.db2.gz RBTJRKDOJIWUNS-ZEQKJWHPSA-N 1 0 516.473 4.879 1 10 KJCFRO C[NH+](C)CCCNc1ccc(NCCCCNC(=O)OCc2ccccc2)c2c1C(=O)c1ccccc1C2=O ZINC000028770039 561961024 /nfs/dbraw/zinc/96/10/24/561961024.db2.gz HTVUEZDFOFVTHV-UHFFFAOYSA-N 1 0 528.653 4.944 1 10 KJCFRO C[NH+](C)CCNc1ccc(NCCCCNC(=O)OCc2ccccc2)c2c1C(=O)c1ccccc1C2=O ZINC000028771090 561961343 /nfs/dbraw/zinc/96/13/43/561961343.db2.gz QKAQBPQPFUXUDJ-UHFFFAOYSA-N 1 0 514.626 4.554 1 10 KJCFRO Cc1c(C[N@H+](CCc2ccc(N)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C ZINC000028897910 561979409 /nfs/dbraw/zinc/97/94/09/561979409.db2.gz YKZYBXQFYKHVPD-UHFFFAOYSA-N 1 0 577.651 4.833 1 10 KJCFRO COc1ccc(N2CNC(=O)C23CC[NH+](CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC3)cc1 ZINC000029476952 562026518 /nfs/dbraw/zinc/02/65/18/562026518.db2.gz WDGHBBHWRSZNFT-UHFFFAOYSA-N 1 0 506.597 4.930 1 10 KJCFRO Nc1ccc(Cn2c3ccccc3c3c2[C@@H]2Oc4c5c(ccc4O)C[C@H]4[N@H+](CC6CC6)CC[C@]52[C@@]4(O)C3)cc1 ZINC000029547038 562030084 /nfs/dbraw/zinc/03/00/84/562030084.db2.gz HNYRFIBNOUYLCL-OUDZLNJNSA-N 1 0 519.645 4.677 1 10 KJCFRO O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCNCC[NH2+]CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000044032089 562651763 /nfs/dbraw/zinc/65/17/63/562651763.db2.gz MBNDJVQCBVNJLV-UHFFFAOYSA-N 1 0 606.682 4.619 1 10 KJCFRO C[NH+]1CCN(c2ccc(-c3nc4c(ccc(OCc5cc(Cl)cc(Cl)c5)c4C(N)=O)[nH]3)cc2)CC1 ZINC000045190623 562658504 /nfs/dbraw/zinc/65/85/04/562658504.db2.gz ATABGJWFEBPWOR-UHFFFAOYSA-N 1 0 510.425 4.966 1 10 KJCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(-c4ccccc4OC)cc3)CC2)c(OC)c1 ZINC000045245537 562659764 /nfs/dbraw/zinc/65/97/64/562659764.db2.gz BJYPPVFXTPZIDK-UHFFFAOYSA-N 1 0 503.643 4.712 1 10 KJCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC)c1 ZINC000049604908 562665076 /nfs/dbraw/zinc/66/50/76/562665076.db2.gz HLGGALXPJFCUGU-UHFFFAOYSA-N 1 0 551.087 4.942 1 10 KJCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)c(OC)c1 ZINC000049745257 562673759 /nfs/dbraw/zinc/67/37/59/562673759.db2.gz HTNAUONFIIEALW-UHFFFAOYSA-N 1 0 551.087 4.942 1 10 KJCFRO CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[N@H+](CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2O)cc1 ZINC000049881591 562690961 /nfs/dbraw/zinc/69/09/61/562690961.db2.gz PVNKTEVKLYEYIV-NRFANRHFSA-N 1 0 539.481 4.555 1 10 KJCFRO COc1cc(C)c(N2CC[NH+](C(C)C)CC2)cc1Nc1nc2[nH]ccc2c(Nc2cccc(F)c2C(N)=O)n1 ZINC000053281565 562697121 /nfs/dbraw/zinc/69/71/21/562697121.db2.gz FUOIPYSAZWJAPO-UHFFFAOYSA-N 1 0 532.624 4.531 1 10 KJCFRO C[NH+]1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccccc4C(=O)c4ccccc4)n3)cc2)CC1 ZINC000064510472 562706127 /nfs/dbraw/zinc/70/61/27/562706127.db2.gz VRYBQBQKDQWRJA-UHFFFAOYSA-N 1 0 509.570 4.855 1 10 KJCFRO Cc1c(C(=O)NCC[NH+]2CCCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064527687 562707132 /nfs/dbraw/zinc/70/71/32/562707132.db2.gz ILTCNPRHWNWLRZ-UHFFFAOYSA-N 1 0 528.678 4.593 1 10 KJCFRO Cc1c(C(=O)NCC[NH+]2CCCCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064528215 562707269 /nfs/dbraw/zinc/70/72/69/562707269.db2.gz BZFZINWZKBVENB-UHFFFAOYSA-N 1 0 542.705 4.983 1 10 KJCFRO COc1cc(-c2nc(-c3ccc(N4CC[NH+](C)CC4)cc3)n3ccnc(N)c23)ccc1C(=O)c1ccccc1 ZINC000068153252 562715844 /nfs/dbraw/zinc/71/58/44/562715844.db2.gz DSIGNGLMLSKJHF-UHFFFAOYSA-N 1 0 518.621 4.637 1 10 KJCFRO O=C(c1ccc(-c2ccc3c(c2)C[NH2+]C3)s1)N1N=C(c2cncc(CO)c2)C[C@H]1c1c(O)cccc1F ZINC000071332174 562719339 /nfs/dbraw/zinc/71/93/39/562719339.db2.gz APZZHIYPJAKFLI-QHCPKHFHSA-N 1 0 514.582 4.742 1 10 KJCFRO O=C(c1ccc(-c2ccc3c(c2)C[NH2+]C3)s1)N1N=C(c2cncc(CO)c2)C[C@@H]1c1c(O)cccc1F ZINC000071332176 562719337 /nfs/dbraw/zinc/71/93/37/562719337.db2.gz APZZHIYPJAKFLI-HSZRJFAPSA-N 1 0 514.582 4.742 1 10 KJCFRO O=C(Nc1ccccc1)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4c3c(cn4CC[NH+]3CCCC3)C[C@H]21 ZINC000072177240 562731758 /nfs/dbraw/zinc/73/17/58/562731758.db2.gz ODGLLEQMXCBDJJ-FUFSCUOVSA-N 1 0 523.681 4.832 1 10 KJCFRO CN(C)c1ccc(/C=C/C(=O)N2CCC([C@H]([NH2+]C3CCC(c4c[nH]c5ccccc54)CC3)C(N)=O)CC2)cc1 ZINC000073166314 562734471 /nfs/dbraw/zinc/73/44/71/562734471.db2.gz MKWNYUAEANRWHY-JABOOSGFSA-N 1 0 527.713 4.656 1 10 KJCFRO CN(C)c1ccc(/C=C/C(=O)N2CCC([C@@H]([NH2+]C3CCC(c4c[nH]c5ccccc54)CC3)C(N)=O)CC2)cc1 ZINC000073166317 562734463 /nfs/dbraw/zinc/73/44/63/562734463.db2.gz MKWNYUAEANRWHY-AMZYCSLLSA-N 1 0 527.713 4.656 1 10 KJCFRO COc1ccc(N(Cc2cccnc2)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1 ZINC000073198066 562735567 /nfs/dbraw/zinc/73/55/67/562735567.db2.gz XFEUIXITSNYRKY-JOCHJYFZSA-N 1 0 519.665 4.921 1 10 KJCFRO Cn1c(-c2ccnc(Nc3cc(N4CC[NH+](C)CC4)ccc3OC(F)(F)F)n2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O ZINC000073219123 562736141 /nfs/dbraw/zinc/73/61/41/562736141.db2.gz XZIWPAQTNPWRMB-UHFFFAOYSA-N 1 0 601.630 4.810 1 10 KJCFRO CCN1CC[NH+](C[C@H]2S[C@@H](c3ccc(O)cc3O)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082158419 562741138 /nfs/dbraw/zinc/74/11/38/562741138.db2.gz NCRUOQUSMTUYTO-FJQKOURKSA-N 1 0 723.860 4.521 1 10 KJCFRO CCN1CC[NH+](C[C@@H]2S[C@@H](c3ccc(O)cc3O)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082158420 562741151 /nfs/dbraw/zinc/74/11/51/562741151.db2.gz NCRUOQUSMTUYTO-VBTAUBHQSA-N 1 0 723.860 4.521 1 10 KJCFRO CCN1CC[NH+](C[C@H]2S[C@H](c3ccc(O)cc3O)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082158421 562741170 /nfs/dbraw/zinc/74/11/70/562741170.db2.gz NCRUOQUSMTUYTO-QIKUIUABSA-N 1 0 723.860 4.521 1 10 KJCFRO CCN1CC[NH+](C[C@@H]2S[C@H](c3ccc(O)cc3O)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082158422 562741166 /nfs/dbraw/zinc/74/11/66/562741166.db2.gz NCRUOQUSMTUYTO-AFPLUKJUSA-N 1 0 723.860 4.521 1 10 KJCFRO C[NH+]1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccccc5C(N)=O)cc4)SC3=S)cc2)CC1 ZINC000084703511 562749776 /nfs/dbraw/zinc/74/97/76/562749776.db2.gz KLRBTXKTXZJLEQ-HFTWOUSFSA-N 1 0 588.755 5.000 1 10 KJCFRO C[NH+]1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5cccc(C(N)=O)c5)cc4)SC3=S)cc2)CC1 ZINC000084703514 562749746 /nfs/dbraw/zinc/74/97/46/562749746.db2.gz CDSCWARZCDEAKD-RRAHZORUSA-N 1 0 588.755 5.000 1 10 KJCFRO C[NH+]1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1 ZINC000084703519 562749769 /nfs/dbraw/zinc/74/97/69/562749769.db2.gz LPYRYZSEMBYMFP-HFTWOUSFSA-N 1 0 588.755 5.000 1 10 KJCFRO CC[NH2+][C@@H]1C[C@H]2C=CCC[C@H]2C[C@@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592596 291863961 /nfs/dbraw/zinc/86/39/61/291863961.db2.gz NIWLAFNUDPQSNU-BCXUFODISA-N 1 0 714.904 4.544 1 10 biogenic,in-vitro KJCFRO C/C(CCc1cc[nH+]c(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC[C@H](O)CCc1ccccc1)C(=O)c1c(CC(C)C)cccc1C2=O ZINC000085592640 565148535 /nfs/dbraw/zinc/14/85/35/565148535.db2.gz BARRBKGSXZPSHA-MTLQDTSSSA-N 1 0 626.750 4.618 1 10 biogenic,in-vitro KJCFRO C/C(CCc1cc[nH+]c(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC[C@H](O)C1(Cc3ccccc3)CCCC1)C(=O)c1ccccc1C2=O ZINC000085592642 565148541 /nfs/dbraw/zinc/14/85/41/565148541.db2.gz AJWJUABFMWJDOS-HIDYNQAGSA-N 1 0 624.734 4.590 1 10 biogenic,in-vitro KJCFRO CCCCC[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O ZINC000085592697 560065603 /nfs/dbraw/zinc/06/56/03/560065603.db2.gz JYUBGOJAERZGKA-CIXYRXGWSA-N 1 0 534.653 4.784 1 10 biogenic,in-vitro KJCFRO C[NH2+]CC[C@H](C)CCc1cc([C@@H]2CC[C@@H]3[C@@H](O)C[C@@H](c4c(CO)c(O)c(O)c(OC)c4Cc4cc[nH]c4)O[C@H]3C2)ccc1O ZINC000085596344 565155482 /nfs/dbraw/zinc/15/54/82/565155482.db2.gz VZILDMNCECKUAO-ZTNVBRMISA-N 1 0 607.768 4.962 1 10 biogenic,in-vitro KJCFRO COc1c(O)c(O)cc2c1[C@H]1C=C[C@@H]([C@@H](O)CC(=O)CCc3ccc(O)c(OC[NH3+])c3)[C@@H]2[C@H](Cc2ccccc2)C1 ZINC000085625411 560069336 /nfs/dbraw/zinc/06/93/36/560069336.db2.gz VQFQSEKHCYYGBX-SLZVKXLSSA-N 1 0 559.659 4.676 1 10 biogenic,in-vitro KJCFRO COc1c(O)c(O)cc2c1[C@@H]1C[C@H](Cc3ccccc3)[C@H]2[C@H]([C@@H](O)CC(=O)CCc2ccc(O)c(OC[NH3+])c2)CC1 ZINC000085625418 560069345 /nfs/dbraw/zinc/06/93/45/560069345.db2.gz MHNSXHRZCAFZHT-ZHAQMRTGSA-N 1 0 561.675 4.900 1 10 biogenic,in-vitro KJCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OC3(c4cccc(O)c4)CCCC3)c2)ccc1O ZINC000085625494 291880048 /nfs/dbraw/zinc/88/00/48/291880048.db2.gz QDAYOYJQFIJULO-RUZDIDTESA-N 1 0 551.636 4.538 1 10 biogenic,in-vitro KJCFRO COc1cc(CC[C@@H](O)[C@@H](Cc2ccnc(N)c2)C(=O)CCc2cc(O)c(O)c(OCCCC(C)C)c2)ccc1O ZINC000085625855 560069233 /nfs/dbraw/zinc/06/92/33/560069233.db2.gz PDEIBUCIVUPQEQ-JWQCQUIFSA-N 1 0 566.695 4.959 1 10 biogenic,in-vitro KJCFRO COc1cc(CC[C@@H](O)[C@@H](Cc2ccnc(N)c2)C(=O)CCc2cc(O)c(O)c(OC3CCCCC3)c2)ccc1O ZINC000085625879 560069280 /nfs/dbraw/zinc/06/92/80/560069280.db2.gz DHRHUOMMGFROGW-JWQCQUIFSA-N 1 0 564.679 4.855 1 10 biogenic,in-vitro KJCFRO COc1cccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)N[C@@H](C)c3ccc(N4CC[NH+](C)CC4)cc3)cn2)c1C ZINC000095560960 562763239 /nfs/dbraw/zinc/76/32/39/562763239.db2.gz SBZRCLRZYZOUFF-CPMMVEQLSA-N 1 0 596.776 4.571 1 10 KJCFRO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095568011 562766256 /nfs/dbraw/zinc/76/62/56/562766256.db2.gz VJTOFUZUQYTCES-ISTJGCCRSA-N 1 0 515.698 4.701 1 10 KJCFRO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095569735 562767651 /nfs/dbraw/zinc/76/76/51/562767651.db2.gz KPMYWLOWNANZDW-GQIGMWPISA-N 1 0 531.697 4.826 1 10 KJCFRO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095570291 562768079 /nfs/dbraw/zinc/76/80/79/562768079.db2.gz KPMYWLOWNANZDW-MKGJDZFWSA-N 1 0 531.697 4.826 1 10 KJCFRO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095570961 562768677 /nfs/dbraw/zinc/76/86/77/562768677.db2.gz WHHZCPPSCKMHDQ-DDFCPOBKSA-N 1 0 517.670 4.897 1 10 KJCFRO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095600484 562778892 /nfs/dbraw/zinc/77/88/92/562778892.db2.gz WHHZCPPSCKMHDQ-DUELTEGESA-N 1 0 517.670 4.897 1 10 KJCFRO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095600712 562779162 /nfs/dbraw/zinc/77/91/62/562779162.db2.gz KPMYWLOWNANZDW-OXYPMYLPSA-N 1 0 531.697 4.826 1 10 KJCFRO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc3c(c2)OCCN3C)OCc2ccccc2-c2ccccc2C1=O ZINC000095604267 562780906 /nfs/dbraw/zinc/78/09/06/562780906.db2.gz LYDBHCHWWOEKQE-MKVNITDJSA-N 1 0 543.708 4.672 1 10 KJCFRO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095818814 562789208 /nfs/dbraw/zinc/78/92/08/562789208.db2.gz VJTOFUZUQYTCES-OVMXQCPESA-N 1 0 515.698 4.701 1 10 KJCFRO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095848185 562789513 /nfs/dbraw/zinc/78/95/13/562789513.db2.gz QWXLSWOVWSYXDO-DUELTEGESA-N 1 0 501.671 4.772 1 10 KJCFRO CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2)CCC[N+]=3CCCC(=O)N(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 ZINC000163749773 562849407 /nfs/dbraw/zinc/84/94/07/562849407.db2.gz YGMWYTAZFHVAQE-UHFFFAOYSA-O 1 0 654.835 4.530 1 10 KJCFRO CCN(CC)c1ccc(C[NH+]2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1 ZINC000169334440 562859477 /nfs/dbraw/zinc/85/94/77/562859477.db2.gz XGQZSCPLPSBVAV-UHFFFAOYSA-N 1 0 502.663 4.685 1 10 KJCFRO C[NH+]1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(S(N)(=O)=O)cc5)cc4)SC3=S)cc2)CC1 ZINC000205105504 562874976 /nfs/dbraw/zinc/87/49/76/562874976.db2.gz DGSYZMBMTCIZOM-HFTWOUSFSA-N 1 0 624.810 4.548 1 10 KJCFRO COc1cc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4c(cc(OC)c(O)c4C[NH+]4CCOCC4)c23)ccc1O ZINC000299828213 562884395 /nfs/dbraw/zinc/88/43/95/562884395.db2.gz SVXNZGLVQKSHOT-UHFFFAOYSA-N 1 0 598.608 4.994 1 10 KJCFRO CCc1nc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cn2c1N(C)Cc1ccc(N(C)C)cc1 ZINC000061905275 562703015 /nfs/dbraw/zinc/70/30/15/562703015.db2.gz PQGGODMCIZLLSP-UHFFFAOYSA-N 1 0 524.713 4.994 3 10 KJCFRO C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3Cc4c(nccc4-c4ccccc4Oc4ccccc4)O3)cc2)CC1 ZINC000061926616 562703573 /nfs/dbraw/zinc/70/35/73/562703573.db2.gz YZJSXJJFZWVKDY-PMERELPUSA-N 1 0 520.633 4.913 3 10 KJCFRO C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3Cc4c(nccc4-c4ccccc4Oc4ccccc4)O3)cc2)CC1 ZINC000061926617 562703607 /nfs/dbraw/zinc/70/36/07/562703607.db2.gz YZJSXJJFZWVKDY-SSEXGKCCSA-N 1 0 520.633 4.913 3 10 KJCFRO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095566290 562764845 /nfs/dbraw/zinc/76/48/45/562764845.db2.gz OPCOPDBCCFUTHV-YDXRHMNESA-N 1 0 525.734 4.680 3 10 KJCFRO C[C@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095753627 562788891 /nfs/dbraw/zinc/78/88/91/562788891.db2.gz OPCOPDBCCFUTHV-RPQPUBLWSA-N 1 0 525.734 4.680 3 10 KJCFRO