smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)C1 ZINC000020489577 524231838 /nfs/dbraw/zinc/23/18/38/524231838.db2.gz VXEXBRDNLVNRKP-RUZDIDTESA-N 2 1 467.657 5.466 40 0 JKABMP C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)C1 ZINC000020489577 524231850 /nfs/dbraw/zinc/23/18/50/524231850.db2.gz VXEXBRDNLVNRKP-RUZDIDTESA-N 2 1 467.657 5.466 40 0 JKABMP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1 ZINC000044781993 526655988 /nfs/dbraw/zinc/65/59/88/526655988.db2.gz UKHCGPFAZNKZQJ-UHFFFAOYSA-N 2 1 460.449 5.118 40 0 JKABMP CCOc1ccc([C@@H]2C[N@@H+](Cc3ccccc3)CC[C@@H]2[NH2+]Cc2ccc(OC(F)(F)F)cc2)cc1 ZINC000013564361 555499316 /nfs/dbraw/zinc/49/93/16/555499316.db2.gz RTSMZPMHQTZKTM-SVBPBHIXSA-N 2 1 484.562 6.132 40 0 JKABMP CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc21 ZINC000252079205 560040780 /nfs/dbraw/zinc/04/07/80/560040780.db2.gz FBRKYRSUSJWLHH-DHTSOJEISA-N 2 1 478.633 5.102 40 0 biogenic,in-vitro JKABMP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000038831751 569808612 /nfs/dbraw/zinc/80/86/12/569808612.db2.gz KUZHOHBVNMFDFG-UHFFFAOYSA-N 2 1 453.630 5.161 40 0 JKABMP O=C(NCc1ccccc1C[NH+]1CCCC1)C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1 ZINC000224790457 569957756 /nfs/dbraw/zinc/95/77/56/569957756.db2.gz CLECYMYNWZGBTR-UHFFFAOYSA-N 2 1 460.449 5.118 40 0 JKABMP C[N@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)[C@H]1O ZINC000257265340 570128056 /nfs/dbraw/zinc/12/80/56/570128056.db2.gz LYHGIWUMDFHIQG-DTXPUJKBSA-N 2 1 471.620 5.376 40 0 JKABMP C[N@@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)[C@H]1O ZINC000257265340 570128057 /nfs/dbraw/zinc/12/80/57/570128057.db2.gz LYHGIWUMDFHIQG-DTXPUJKBSA-N 2 1 471.620 5.376 40 0 JKABMP C[NH+](Cc1ccccc1)[C@H]1CC[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)[C@H]1O ZINC000257265340 570128058 /nfs/dbraw/zinc/12/80/58/570128058.db2.gz LYHGIWUMDFHIQG-DTXPUJKBSA-N 2 1 471.620 5.376 40 0 JKABMP C[NH+](Cc1ccccc1)[C@H]1CC[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)[C@H]1O ZINC000257265340 570128059 /nfs/dbraw/zinc/12/80/59/570128059.db2.gz LYHGIWUMDFHIQG-DTXPUJKBSA-N 2 1 471.620 5.376 40 0 JKABMP CCc1[nH+]ccn1CCCOc1cccc(C[N@@H+]2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)c1 ZINC000257273273 570130604 /nfs/dbraw/zinc/13/06/04/570130604.db2.gz NFXMXMFRAGKFCQ-SSEXGKCCSA-N 2 1 491.676 5.673 40 0 JKABMP CCc1[nH+]ccn1CCCOc1cccc(C[N@H+]2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)c1 ZINC000257273273 570130605 /nfs/dbraw/zinc/13/06/05/570130605.db2.gz NFXMXMFRAGKFCQ-SSEXGKCCSA-N 2 1 491.676 5.673 40 0 JKABMP Cc1ccccc1C[NH+](CCc1c[nH]c2ccccc12)[C@H]1CC[C@H]([N@H+](C)Cc2ccccc2)[C@@H]1O ZINC000257302798 570139206 /nfs/dbraw/zinc/13/92/06/570139206.db2.gz SELSKJSZPBNTPX-CHQNGUEUSA-N 2 1 467.657 5.545 40 0 JKABMP Cc1ccccc1C[NH+](CCc1c[nH]c2ccccc12)[C@H]1CC[C@H]([N@@H+](C)Cc2ccccc2)[C@@H]1O ZINC000257302798 570139208 /nfs/dbraw/zinc/13/92/08/570139208.db2.gz SELSKJSZPBNTPX-CHQNGUEUSA-N 2 1 467.657 5.545 40 0 JKABMP Cc1ccccc1C[N@@H+](CCc1c[nH]c2ccccc12)[C@H]1CC[C@H]([NH+](C)Cc2ccccc2)[C@@H]1O ZINC000257302798 570139210 /nfs/dbraw/zinc/13/92/10/570139210.db2.gz SELSKJSZPBNTPX-CHQNGUEUSA-N 2 1 467.657 5.545 40 0 JKABMP Cc1ccccc1C[N@H+](CCc1c[nH]c2ccccc12)[C@H]1CC[C@H]([NH+](C)Cc2ccccc2)[C@@H]1O ZINC000257302798 570139212 /nfs/dbraw/zinc/13/92/12/570139212.db2.gz SELSKJSZPBNTPX-CHQNGUEUSA-N 2 1 467.657 5.545 40 0 JKABMP CCOc1cc(C[NH2+]CCC[NH+](C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688544 520711295 /nfs/dbraw/zinc/71/12/95/520711295.db2.gz NWHOPYSNLJUZFG-UHFFFAOYSA-N 2 1 490.269 5.775 40 0 JKABMP CCOc1cc(C[NH2+]CCC[NH2+]C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016688545 520711981 /nfs/dbraw/zinc/71/19/81/520711981.db2.gz NRRQPTSDQIQPCC-UHFFFAOYSA-N 2 1 476.242 5.433 40 0 JKABMP C[C@@H]1C[N@@H+]2CCC[C@H]3CCCCCC[C@H]4CC[NH+]5CCC[C@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 ZINC000095871255 569729328 /nfs/dbraw/zinc/72/93/28/569729328.db2.gz VJEURJNEIZLTJG-CRWYAUIZSA-N 2 1 476.746 5.696 40 0 JKABMP C[C@@H]1C[N@H+]2CCC[C@H]3CCCCCC[C@H]4CC[NH+]5CCC[C@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 ZINC000095871255 569729329 /nfs/dbraw/zinc/72/93/29/569729329.db2.gz VJEURJNEIZLTJG-CRWYAUIZSA-N 2 1 476.746 5.696 40 0 JKABMP C[C@@H]1C[NH+]2CCC[C@H]3CCCCCC[C@H]4CC[N@@H+]5CCC[C@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 ZINC000095871255 569729330 /nfs/dbraw/zinc/72/93/30/569729330.db2.gz VJEURJNEIZLTJG-CRWYAUIZSA-N 2 1 476.746 5.696 40 0 JKABMP C[C@@H]1C[NH+]2CCC[C@H]3CCCCCC[C@H]4CC[N@H+]5CCC[C@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 ZINC000095871255 569729331 /nfs/dbraw/zinc/72/93/31/569729331.db2.gz VJEURJNEIZLTJG-CRWYAUIZSA-N 2 1 476.746 5.696 40 0 JKABMP O=C(NCc1ccccc1C[NH+]1CCCC1)C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000224790389 569957730 /nfs/dbraw/zinc/95/77/30/569957730.db2.gz FRUZRSQMZJJBAD-UHFFFAOYSA-N 2 1 460.449 5.118 40 0 JKABMP C[N@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)[C@H]1O ZINC000257221542 570114611 /nfs/dbraw/zinc/11/46/11/570114611.db2.gz DPNFCWDRFWBIMD-DTXPUJKBSA-N 2 1 471.620 5.376 40 0 JKABMP C[N@@H+](Cc1ccccc1)[C@H]1CC[C@H]([NH+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)[C@H]1O ZINC000257221542 570114613 /nfs/dbraw/zinc/11/46/13/570114613.db2.gz DPNFCWDRFWBIMD-DTXPUJKBSA-N 2 1 471.620 5.376 40 0 JKABMP C[NH+](Cc1ccccc1)[C@H]1CC[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)[C@H]1O ZINC000257221542 570114614 /nfs/dbraw/zinc/11/46/14/570114614.db2.gz DPNFCWDRFWBIMD-DTXPUJKBSA-N 2 1 471.620 5.376 40 0 JKABMP C[NH+](Cc1ccccc1)[C@H]1CC[C@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)[C@H]1O ZINC000257221542 570114615 /nfs/dbraw/zinc/11/46/15/570114615.db2.gz DPNFCWDRFWBIMD-DTXPUJKBSA-N 2 1 471.620 5.376 40 0 JKABMP Cc1cccc(C[N@@H+](CCc2c[nH]c3ccccc23)[C@@H]2CC[C@@H](NCc3ccccc3)[C@H]2O)c1 ZINC000257331290 570148033 /nfs/dbraw/zinc/14/80/33/570148033.db2.gz XSEFWKLCMXNTTR-IDZRBWSNSA-N 2 1 453.630 5.203 40 0 JKABMP Cc1cccc(C[N@H+](CCc2c[nH]c3ccccc23)[C@@H]2CC[C@@H]([NH2+]Cc3ccccc3)[C@H]2O)c1 ZINC000257331290 570148035 /nfs/dbraw/zinc/14/80/35/570148035.db2.gz XSEFWKLCMXNTTR-IDZRBWSNSA-N 2 1 453.630 5.203 40 0 JKABMP Cc1cccc(C[N@@H+](CCc2c[nH]c3ccccc23)[C@@H]2CC[C@@H]([NH2+]Cc3ccccc3)[C@H]2O)c1 ZINC000257331290 570148037 /nfs/dbraw/zinc/14/80/37/570148037.db2.gz XSEFWKLCMXNTTR-IDZRBWSNSA-N 2 1 453.630 5.203 40 0 JKABMP Cc1ccc(C)n1-n1c(CCC[NH+]2C[C@H](C)C[C@@H](C)C2)nnc1CCC[N@@H+]1[C@H](C)CCC[C@@H]1C ZINC000260574141 570154576 /nfs/dbraw/zinc/15/45/76/570154576.db2.gz OOEVQRCUPGNGNF-YCAMKHIRSA-N 2 1 468.734 5.114 40 0 JKABMP O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000038831327 569808566 /nfs/dbraw/zinc/80/85/66/569808566.db2.gz BNYKAXJTAZZLJL-UHFFFAOYSA-N 2 1 460.449 5.118 40 0 JKABMP CCCC[N@@H+](CCC)CCCc1nnc(CCC[NH+]2CCCCCC2)n1-n1c(C)ccc1C ZINC000225153201 569978447 /nfs/dbraw/zinc/97/84/47/569978447.db2.gz UJGGYAMSRPTRIB-UHFFFAOYSA-N 2 1 456.723 5.261 40 0 JKABMP O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000225905110 570026759 /nfs/dbraw/zinc/02/67/59/570026759.db2.gz BPQFDDWOHNRUGN-IBGZPJMESA-N 2 1 471.432 5.372 40 0 JKABMP O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)[C@H]1CCC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000225905110 570026760 /nfs/dbraw/zinc/02/67/60/570026760.db2.gz BPQFDDWOHNRUGN-IBGZPJMESA-N 2 1 471.432 5.372 40 0 JKABMP CCc1[nH+]ccn1CCOc1cccc(C[N@@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)c1 ZINC000257229040 570116679 /nfs/dbraw/zinc/11/66/79/570116679.db2.gz FWLZEGWVOCQJHD-MUUNZHRXSA-N 2 1 498.067 5.201 40 0 JKABMP CCc1[nH+]ccn1CCOc1cccc(C[N@H+]2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)c1 ZINC000257229040 570116680 /nfs/dbraw/zinc/11/66/80/570116680.db2.gz FWLZEGWVOCQJHD-MUUNZHRXSA-N 2 1 498.067 5.201 40 0 JKABMP Fc1cccc(Cc2cncc([C@H]3CCC[N@@H+]3Cc3ccccc3OCC[NH+]3CCCC3)n2)c1 ZINC000257269550 570129546 /nfs/dbraw/zinc/12/95/46/570129546.db2.gz MQLPDDRMUOBZSH-HHHXNRCGSA-N 2 1 460.597 5.018 40 0 JKABMP Fc1cccc(Cc2cncc([C@H]3CCC[N@H+]3Cc3ccccc3OCC[NH+]3CCCC3)n2)c1 ZINC000257269550 570129547 /nfs/dbraw/zinc/12/95/47/570129547.db2.gz MQLPDDRMUOBZSH-HHHXNRCGSA-N 2 1 460.597 5.018 40 0 JKABMP O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CC[C@H]1[N@H+](CCc1c[nH]c2ccccc12)Cc1cccc(F)c1 ZINC000257277857 570132002 /nfs/dbraw/zinc/13/20/02/570132002.db2.gz NZUFVQDBOYRRAW-MPFGFTFXSA-N 2 1 457.593 5.033 40 0 JKABMP O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CC[C@H]1[N@@H+](CCc1c[nH]c2ccccc12)Cc1cccc(F)c1 ZINC000257277857 570132003 /nfs/dbraw/zinc/13/20/03/570132003.db2.gz NZUFVQDBOYRRAW-MPFGFTFXSA-N 2 1 457.593 5.033 40 0 JKABMP Cc1ccc(C)n1-n1c(CCC[NH+]2[C@H](C)CCC[C@@H]2C)nnc1CCC[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000260572361 570154403 /nfs/dbraw/zinc/15/44/03/570154403.db2.gz OOEVQRCUPGNGNF-WAPCQROESA-N 2 1 468.734 5.114 40 0 JKABMP Cc1ccc(C)n1-n1c(CCC[NH+]2C[C@H](C)C[C@H](C)C2)nnc1CCC[N@H+]1[C@H](C)CCC[C@@H]1C ZINC000260572361 570154404 /nfs/dbraw/zinc/15/44/04/570154404.db2.gz OOEVQRCUPGNGNF-WAPCQROESA-N 2 1 468.734 5.114 40 0 JKABMP Cc1ccc(C)n1-n1c(CCC[NH+]2C[C@H](C)C[C@H](C)C2)nnc1CCC[N@@H+]1[C@H](C)CCC[C@@H]1C ZINC000260572361 570154406 /nfs/dbraw/zinc/15/44/06/570154406.db2.gz OOEVQRCUPGNGNF-WAPCQROESA-N 2 1 468.734 5.114 40 0 JKABMP CCOc1cc(C[NH2+]CCC[NH+](C)C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688432 520711468 /nfs/dbraw/zinc/71/14/68/520711468.db2.gz NKCAZVQMTRDPQO-UHFFFAOYSA-N 2 1 455.824 5.122 40 0 JKABMP CCOc1cc(C[NH2+]CCC[NH+](C)C)cc(Br)c1OCc1ccccc1Cl ZINC000016688658 520712368 /nfs/dbraw/zinc/71/23/68/520712368.db2.gz MUGTYRVBVVACEX-UHFFFAOYSA-N 2 1 455.824 5.122 40 0 JKABMP Nc1[nH+]cnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(C[NH+]2CCCC2)C1 ZINC000003963017 554471977 /nfs/dbraw/zinc/47/19/77/554471977.db2.gz LSFLAQVDISHMNB-UHFFFAOYSA-N 2 1 453.590 5.306 40 0 in-vivo JKABMP C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc([N@@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)cc21 ZINC000008740038 554641781 /nfs/dbraw/zinc/64/17/81/554641781.db2.gz CTNUAEJOVUZVNR-BXGKMRNVSA-N 2 1 492.660 5.351 40 0 JKABMP C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc([N@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)cc21 ZINC000008740038 554641784 /nfs/dbraw/zinc/64/17/84/554641784.db2.gz CTNUAEJOVUZVNR-BXGKMRNVSA-N 2 1 492.660 5.351 40 0 JKABMP C[NH2+]CCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000016189380 556128293 /nfs/dbraw/zinc/12/82/93/556128293.db2.gz RQRQDEKMIPJGOH-UHFFFAOYSA-N 2 1 462.215 5.043 40 0 JKABMP CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC1=NCCc2cc(OC)c(OC)cc21 ZINC000252079223 560040810 /nfs/dbraw/zinc/04/08/10/560040810.db2.gz FBRKYRSUSJWLHH-JYMRHQFYSA-N 2 1 478.633 5.102 40 0 biogenic,in-vitro JKABMP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000038831338 569808615 /nfs/dbraw/zinc/80/86/15/569808615.db2.gz LADFBIUKYAHMJS-UHFFFAOYSA-N 2 1 460.449 5.118 40 0 JKABMP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000038831328 569808635 /nfs/dbraw/zinc/80/86/35/569808635.db2.gz MMQRRYVSQZDWAL-UHFFFAOYSA-N 2 1 474.476 5.508 40 0 JKABMP O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1 ZINC000224839763 569959818 /nfs/dbraw/zinc/95/98/18/569959818.db2.gz PGRXUHUXUVZREK-UHFFFAOYSA-N 2 1 474.476 5.508 40 0 JKABMP O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000224839826 569959861 /nfs/dbraw/zinc/95/98/61/569959861.db2.gz CNTSEEAKJGNHOK-UHFFFAOYSA-N 2 1 474.476 5.508 40 0 JKABMP Cc1ccc(C)n1-n1c(CCC[NH+]2[C@@H](C)CCC[C@@H]2C)nnc1CCC[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000225153019 569978495 /nfs/dbraw/zinc/97/84/95/569978495.db2.gz OOEVQRCUPGNGNF-KIHHCIJBSA-N 2 1 468.734 5.114 40 0 JKABMP CO[C@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCCCn3cc[nH+]c3C)cc2)CC1 ZINC000257210496 570111196 /nfs/dbraw/zinc/11/11/96/570111196.db2.gz BUXOPCUCMJPRBR-MUUNZHRXSA-N 2 1 481.612 5.250 40 0 JKABMP CO[C@]1(COc2ccccc2F)CCC[N@@H+](Cc2ccc(OCCCn3cc[nH+]c3C)cc2)CC1 ZINC000257210496 570111197 /nfs/dbraw/zinc/11/11/97/570111197.db2.gz BUXOPCUCMJPRBR-MUUNZHRXSA-N 2 1 481.612 5.250 40 0 JKABMP Cc1cc(OC[C@]2(O)CCC[N@@H+](Cc3cccc(OCCCn4ccnc4)c3)C2)cc(C)c1Cl ZINC000257246653 570122065 /nfs/dbraw/zinc/12/20/65/570122065.db2.gz IVCZCYCUQNEOTO-MHZLTWQESA-N 2 1 484.040 5.028 40 0 JKABMP CCc1[nH+]ccn1CCOc1cccc(C[NH+]2CCC(COc3cccc(Cl)c3)(OC)CC2)c1 ZINC000257259357 570126099 /nfs/dbraw/zinc/12/60/99/570126099.db2.gz KXYLZWIAVUEHFT-UHFFFAOYSA-N 2 1 484.040 5.238 40 0 JKABMP COC1(COc2cccc(Cl)c2)CC[NH+](Cc2ccc(OCCCn3cc[nH+]c3C)cc2)CC1 ZINC000257263128 570127370 /nfs/dbraw/zinc/12/73/70/570127370.db2.gz LOOBFFOEHREBJB-UHFFFAOYSA-N 2 1 484.040 5.374 40 0 JKABMP Fc1cccc(Cc2cncc([C@@H]3CCC[N@@H+]3Cc3ccccc3OCC[NH+]3CCCC3)n2)c1 ZINC000257269551 570129535 /nfs/dbraw/zinc/12/95/35/570129535.db2.gz MQLPDDRMUOBZSH-MHZLTWQESA-N 2 1 460.597 5.018 40 0 JKABMP Fc1cccc(Cc2cncc([C@@H]3CCC[N@H+]3Cc3ccccc3OCC[NH+]3CCCC3)n2)c1 ZINC000257269551 570129536 /nfs/dbraw/zinc/12/95/36/570129536.db2.gz MQLPDDRMUOBZSH-MHZLTWQESA-N 2 1 460.597 5.018 40 0 JKABMP CCc1[nH+]ccn1CCCOc1cccc(C[N@@H+]2CCC[C@](COc3ccc(C)cc3)(OC)CC2)c1 ZINC000257273272 570130629 /nfs/dbraw/zinc/13/06/29/570130629.db2.gz NFXMXMFRAGKFCQ-PMERELPUSA-N 2 1 491.676 5.673 40 0 JKABMP CCc1[nH+]ccn1CCCOc1cccc(C[N@H+]2CCC[C@](COc3ccc(C)cc3)(OC)CC2)c1 ZINC000257273272 570130630 /nfs/dbraw/zinc/13/06/30/570130630.db2.gz NFXMXMFRAGKFCQ-PMERELPUSA-N 2 1 491.676 5.673 40 0 JKABMP CCc1[nH+]ccn1CCCOc1cccc(C[NH+]2CCC(COc3ccc(C)cc3C)(OC)CC2)c1 ZINC000257292091 570136182 /nfs/dbraw/zinc/13/61/82/570136182.db2.gz QJXXYUNBIFVKMG-UHFFFAOYSA-N 2 1 491.676 5.591 40 0 JKABMP Cc1ccc(C)n1-n1c(CCC[NH+]2[C@H](C)CCC[C@H]2C)nnc1CCC[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000260572357 570154455 /nfs/dbraw/zinc/15/44/55/570154455.db2.gz OOEVQRCUPGNGNF-UEQSERJNSA-N 2 1 468.734 5.114 40 0 JKABMP C[C@@H]1C[N@@H+]2CCC[C@H]3CCCCCC[C@H]4CC[NH+]5CCC[C@@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 ZINC000038748923 386285434 /nfs/dbraw/zinc/28/54/34/386285434.db2.gz VJEURJNEIZLTJG-JEZHGSKMSA-N 2 1 476.746 5.696 40 0 JKABMP C[C@@H]1C[N@H+]2CCC[C@H]3CCCCCC[C@H]4CC[NH+]5CCC[C@@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 ZINC000038748923 386285438 /nfs/dbraw/zinc/28/54/38/386285438.db2.gz VJEURJNEIZLTJG-JEZHGSKMSA-N 2 1 476.746 5.696 40 0 JKABMP C[C@@H]1C[NH+]2CCC[C@H]3CCCCCC[C@H]4CC[N@@H+]5CCC[C@@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 ZINC000038748923 386285443 /nfs/dbraw/zinc/28/54/43/386285443.db2.gz VJEURJNEIZLTJG-JEZHGSKMSA-N 2 1 476.746 5.696 40 0 JKABMP C[C@@H]1C[NH+]2CCC[C@H]3CCCCCC[C@H]4CC[N@H+]5CCC[C@@](O)(CCCCCC[C@@H]1O[C@H]32)[C@H]5O4 ZINC000038748923 386285445 /nfs/dbraw/zinc/28/54/45/386285445.db2.gz VJEURJNEIZLTJG-JEZHGSKMSA-N 2 1 476.746 5.696 40 0 JKABMP COc1cc(C[NH2+]CCC[NH+](C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000016163127 522447025 /nfs/dbraw/zinc/44/70/25/522447025.db2.gz XZRONFHUIPEOIE-UHFFFAOYSA-N 2 1 476.242 5.385 40 0 JKABMP C[C@H]1CCC[N@H+](Cc2ccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)C1 ZINC000020489579 524093325 /nfs/dbraw/zinc/09/33/25/524093325.db2.gz VXEXBRDNLVNRKP-VWLOTQADSA-N 2 1 467.657 5.466 40 0 JKABMP C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)C1 ZINC000020489579 524093332 /nfs/dbraw/zinc/09/33/32/524093332.db2.gz VXEXBRDNLVNRKP-VWLOTQADSA-N 2 1 467.657 5.466 40 0 JKABMP O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000038831347 569808559 /nfs/dbraw/zinc/80/85/59/569808559.db2.gz JWIQMZCMRYHDMO-UHFFFAOYSA-N 2 1 460.449 5.118 40 0 JKABMP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1 ZINC000038831358 569808586 /nfs/dbraw/zinc/80/85/86/569808586.db2.gz NBQNHWBNFNREKH-UHFFFAOYSA-N 2 1 474.476 5.508 40 0 JKABMP O=C(NCc1ccccc1C[NH+]1CCCC1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000224790529 569957762 /nfs/dbraw/zinc/95/77/62/569957762.db2.gz UEVSUPIKYMVLJC-UHFFFAOYSA-N 2 1 460.449 5.118 40 0 JKABMP CCOc1ccc([C@H]2C[N@@H+](Cc3ccccc3)CC[C@@H]2[NH2+]Cc2ccc(OC(F)(F)F)cc2)cc1 ZINC000013564363 555499251 /nfs/dbraw/zinc/49/92/51/555499251.db2.gz RTSMZPMHQTZKTM-SXOMAYOGSA-N 2 1 484.562 6.132 40 0 JKABMP ClC1=CC[C@H]2C[NH+](CN(CC[N@@H+]3C[C@@H]4CC=C(Cl)C[C@@H]4C3)Cc3ccccc3)C[C@H]2C1 ZINC000019330355 556342126 /nfs/dbraw/zinc/34/21/26/556342126.db2.gz KUGQIPDYEXNCQQ-CJRSTVEYSA-N 2 1 460.493 5.375 40 0 JKABMP ClC1=CC[C@H]2C[NH+](CCN(Cc3ccccc3)C[N@@H+]3C[C@@H]4CC=C(Cl)C[C@@H]4C3)C[C@H]2C1 ZINC000019330355 556342128 /nfs/dbraw/zinc/34/21/28/556342128.db2.gz KUGQIPDYEXNCQQ-CJRSTVEYSA-N 2 1 460.493 5.375 40 0 JKABMP ClC1=CC[C@H]2C[NH+](CCN(Cc3ccccc3)C[N@H+]3C[C@@H]4CC=C(Cl)C[C@@H]4C3)C[C@H]2C1 ZINC000019330355 556342132 /nfs/dbraw/zinc/34/21/32/556342132.db2.gz KUGQIPDYEXNCQQ-CJRSTVEYSA-N 2 1 460.493 5.375 40 0 JKABMP CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c3cc(O)ccc3[nH]c21 ZINC000008602475 562945875 /nfs/dbraw/zinc/94/58/75/562945875.db2.gz JRVWIILYWSBUMC-XHYUFEOFSA-N 2 1 475.633 5.113 40 0 in-vitro JKABMP Nc1[nH+]cnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](C[NH+]2CCCC2)C1 ZINC000100015653 569751430 /nfs/dbraw/zinc/75/14/30/569751430.db2.gz LSFLAQVDISHMNB-DKXQDJALSA-N 2 1 453.590 5.306 40 0 JKABMP Cc1cccc(C[NH+]2CCC(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)CC2)c1 ZINC000039767018 569811785 /nfs/dbraw/zinc/81/17/85/569811785.db2.gz BSWOUNDYXBMREO-UHFFFAOYSA-N 2 1 467.657 5.141 40 0 JKABMP O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)[C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000225905096 570026719 /nfs/dbraw/zinc/02/67/19/570026719.db2.gz BPQFDDWOHNRUGN-LJQANCHMSA-N 2 1 471.432 5.372 40 0 JKABMP O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)[C@@H]1CCC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000225905096 570026722 /nfs/dbraw/zinc/02/67/22/570026722.db2.gz BPQFDDWOHNRUGN-LJQANCHMSA-N 2 1 471.432 5.372 40 0 JKABMP CCOc1ccc([C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2[NH2+]Cc2ccc(OC(F)(F)F)cc2)cc1 ZINC000245227661 570055316 /nfs/dbraw/zinc/05/53/16/570055316.db2.gz RTSMZPMHQTZKTM-KAYWLYCHSA-N 2 1 484.562 6.132 40 0 JKABMP C[C@@H]1C[C@@H](c2ccc3ccccc3c2)NCC[NH2+][C@H](c2ccc3ccccc3c2)C[C@H](C)NCC[NH2+]1 ZINC000022595782 525285936 /nfs/dbraw/zinc/28/59/36/525285936.db2.gz RJXXRYZDGHULIV-UVCGIMRYSA-N 2 1 480.700 5.705 40 0 JKABMP O=C([C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000028220660 556325566 /nfs/dbraw/zinc/32/55/66/556325566.db2.gz MDJLKVNWJIANTI-MHZLTWQESA-N 2 1 488.075 5.486 40 0 JKABMP O=C([C@H]1CCC[N@H+](Cc2ccc(Cl)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000028220660 556325569 /nfs/dbraw/zinc/32/55/69/556325569.db2.gz MDJLKVNWJIANTI-MHZLTWQESA-N 2 1 488.075 5.486 40 0 JKABMP CCC1=C(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C1 ZINC000031622717 556400423 /nfs/dbraw/zinc/40/04/23/556400423.db2.gz XXLZPUYGHQWHRN-JWQCQUIFSA-N 2 1 478.633 5.008 40 0 JKABMP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000038831318 569808541 /nfs/dbraw/zinc/80/85/41/569808541.db2.gz TWAISGXNMMJOFJ-UHFFFAOYSA-N 2 1 460.449 5.118 40 0 JKABMP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000038831742 569808609 /nfs/dbraw/zinc/80/86/09/569808609.db2.gz UMXUMEHTLFLLKL-UHFFFAOYSA-N 2 1 453.630 5.161 40 0 JKABMP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000038831339 569808642 /nfs/dbraw/zinc/80/86/42/569808642.db2.gz PGUVYLWVEPHLFN-UHFFFAOYSA-N 2 1 474.476 5.508 40 0 JKABMP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000038831319 569808645 /nfs/dbraw/zinc/80/86/45/569808645.db2.gz GVIKQDXPFIXFJE-UHFFFAOYSA-N 2 1 474.476 5.508 40 0 JKABMP O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1 ZINC000224839688 569959776 /nfs/dbraw/zinc/95/97/76/569959776.db2.gz MHIINGRECFNFRP-UHFFFAOYSA-N 2 1 474.476 5.508 40 0 JKABMP CCOc1ccc([C@@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2[NH2+]Cc2ccc(OC(F)(F)F)cc2)cc1 ZINC000245227662 570055339 /nfs/dbraw/zinc/05/53/39/570055339.db2.gz RTSMZPMHQTZKTM-RRPNLBNLSA-N 2 1 484.562 6.132 40 0 JKABMP CO[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCCCn3cc[nH+]c3C)cc2)CC1 ZINC000257210497 570111314 /nfs/dbraw/zinc/11/13/14/570111314.db2.gz BUXOPCUCMJPRBR-NDEPHWFRSA-N 2 1 481.612 5.250 40 0 JKABMP CO[C@@]1(COc2ccccc2F)CCC[N@@H+](Cc2ccc(OCCCn3cc[nH+]c3C)cc2)CC1 ZINC000257210497 570111315 /nfs/dbraw/zinc/11/13/15/570111315.db2.gz BUXOPCUCMJPRBR-NDEPHWFRSA-N 2 1 481.612 5.250 40 0 JKABMP CCc1[nH+]ccn1CCOc1cccc(C[N@@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)c1 ZINC000257229041 570116742 /nfs/dbraw/zinc/11/67/42/570116742.db2.gz FWLZEGWVOCQJHD-NDEPHWFRSA-N 2 1 498.067 5.201 40 0 JKABMP CCc1[nH+]ccn1CCOc1cccc(C[N@H+]2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)c1 ZINC000257229041 570116743 /nfs/dbraw/zinc/11/67/43/570116743.db2.gz FWLZEGWVOCQJHD-NDEPHWFRSA-N 2 1 498.067 5.201 40 0 JKABMP Cc1cc(OC[C@@]2(O)CCC[N@@H+](Cc3cccc(OCCCn4ccnc4)c3)C2)cc(C)c1Cl ZINC000257246652 570122027 /nfs/dbraw/zinc/12/20/27/570122027.db2.gz IVCZCYCUQNEOTO-HHHXNRCGSA-N 2 1 484.040 5.028 40 0 JKABMP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1 ZINC000044781997 526656606 /nfs/dbraw/zinc/65/66/06/526656606.db2.gz IHYDHEFOQFFCMB-UHFFFAOYSA-N 2 1 474.476 5.508 40 0 JKABMP CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c3cc(O)ccc3[nH]c21 ZINC000003954386 554471657 /nfs/dbraw/zinc/47/16/57/554471657.db2.gz JRVWIILYWSBUMC-PRUVNFMMSA-N 2 1 475.633 5.113 40 0 biogenic,in-vitro JKABMP CCC1=C(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C1 ZINC000004097449 554473564 /nfs/dbraw/zinc/47/35/64/554473564.db2.gz XXLZPUYGHQWHRN-RPBOFIJWSA-N 2 1 478.633 5.008 40 0 investigational JKABMP O=C([C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000028220656 556325588 /nfs/dbraw/zinc/32/55/88/556325588.db2.gz MDJLKVNWJIANTI-HHHXNRCGSA-N 2 1 488.075 5.486 40 0 JKABMP O=C([C@@H]1CCC[N@H+](Cc2ccc(Cl)cc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000028220656 556325594 /nfs/dbraw/zinc/32/55/94/556325594.db2.gz MDJLKVNWJIANTI-HHHXNRCGSA-N 2 1 488.075 5.486 40 0 JKABMP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000038831348 569808574 /nfs/dbraw/zinc/80/85/74/569808574.db2.gz JOSTVMWTJQHQCZ-UHFFFAOYSA-N 2 1 474.476 5.508 40 0 JKABMP O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CC[NH+](Cc2c(Cl)cccc2Cl)CC1 ZINC000038831357 569808654 /nfs/dbraw/zinc/80/86/54/569808654.db2.gz AYROCIYAAKTLOS-UHFFFAOYSA-N 2 1 460.449 5.118 40 0 JKABMP CC1CC[NH+](Cc2ccc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)CC1 ZINC000038858061 569809011 /nfs/dbraw/zinc/80/90/11/569809011.db2.gz LFKZPBDAHWJNKY-UHFFFAOYSA-N 2 1 467.657 5.466 40 0 JKABMP Cc1ccccc1C[NH+]1CCC(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000039757598 569811468 /nfs/dbraw/zinc/81/14/68/569811468.db2.gz RPWYNZFBMHMLMM-UHFFFAOYSA-N 2 1 467.657 5.141 40 0 JKABMP C[C@H]1C[C@H](c2ccc3ccccc3c2)[NH2+]CCN[C@H](c2ccc3ccccc3c2)C[C@H](C)[NH2+]CCN1 ZINC000104191153 569842686 /nfs/dbraw/zinc/84/26/86/569842686.db2.gz RJXXRYZDGHULIV-NHQBZNGBSA-N 2 1 480.700 5.705 40 0 JKABMP O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000224806976 569958414 /nfs/dbraw/zinc/95/84/14/569958414.db2.gz HSTIGTQUTVMUST-UHFFFAOYSA-N 2 1 453.630 5.161 40 0 JKABMP Cc1ccc(C[NH+]2CCC(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)CC2)cc1 ZINC000408710403 570025261 /nfs/dbraw/zinc/02/52/61/570025261.db2.gz KGWQNDFQLLDGRU-UHFFFAOYSA-N 2 1 467.657 5.141 40 0 JKABMP O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CC[C@H]1[N@H+](CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1 ZINC000257211528 570111556 /nfs/dbraw/zinc/11/15/56/570111556.db2.gz BZFNBKYDEBWGFI-MPFGFTFXSA-N 2 1 457.593 5.033 40 0 JKABMP O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CC[C@H]1[N@@H+](CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1 ZINC000257211528 570111557 /nfs/dbraw/zinc/11/15/57/570111557.db2.gz BZFNBKYDEBWGFI-MPFGFTFXSA-N 2 1 457.593 5.033 40 0 JKABMP CC(C)c1ccc(C[N@@H+](Cc2ccccc2)[C@@H]2CCCC[C@@H]([NH2+]Cc3ccccc3)[C@H]2O)cc1 ZINC000257327140 570146644 /nfs/dbraw/zinc/14/66/44/570146644.db2.gz XADFZVGVVOGASX-JFHPUIQFSA-N 2 1 456.674 6.274 40 0 JKABMP