smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@H+](Cc2cc3ccccc3o2)C1 ZINC000004237326 521932811 /nfs/dbraw/zinc/93/28/11/521932811.db2.gz IOEMLMDQEKOCQZ-NZQKXSOJSA-N 2 1 453.586 4.942 40 0 biogenic,in-vitro JJABMP O[C@H](CCCCCCCC[C@H](O)C[NH+]1CCc2ccccc2C1)C[N@H+]1CCc2ccccc2C1 ZINC000004411125 527683172 /nfs/dbraw/zinc/68/31/72/527683172.db2.gz JRKFQQBGGPUQDC-RNPORBBMSA-N 2 1 464.694 4.946 40 0 JJABMP O[C@H](CCCCCCCC[C@H](O)C[N@@H+]1CCc2ccccc2C1)C[NH+]1CCc2ccccc2C1 ZINC000004411125 527683174 /nfs/dbraw/zinc/68/31/74/527683174.db2.gz JRKFQQBGGPUQDC-RNPORBBMSA-N 2 1 464.694 4.946 40 0 JJABMP O[C@H](CCCCCCCC[C@H](O)C[N@H+]1CCc2ccccc2C1)C[NH+]1CCc2ccccc2C1 ZINC000004411125 527683176 /nfs/dbraw/zinc/68/31/76/527683176.db2.gz JRKFQQBGGPUQDC-RNPORBBMSA-N 2 1 464.694 4.946 40 0 JJABMP O=c1c2c(nc3cc([C@@H]4CCC[N@H+](Cc5ccc(F)cc5)C4)[n-]n31)CC[NH+](Cc1ccc(F)cc1)C2 ZINC000100493036 569762284 /nfs/dbraw/zinc/76/22/84/569762284.db2.gz MKFMRDOLZREZKX-OAQYLSRUSA-N 2 1 489.570 4.651 40 0 JJABMP O=c1c2c(nc3cc([C@@H]4CCC[NH+](Cc5ccc(F)cc5)C4)[n-]n31)CC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000100493036 569762286 /nfs/dbraw/zinc/76/22/86/569762286.db2.gz MKFMRDOLZREZKX-OAQYLSRUSA-N 2 1 489.570 4.651 40 0 JJABMP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000038831449 569808633 /nfs/dbraw/zinc/80/86/33/569808633.db2.gz PFRJKGBCSNMOKA-UHFFFAOYSA-N 2 1 458.021 4.993 40 0 JJABMP O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000224839951 569959844 /nfs/dbraw/zinc/95/98/44/569959844.db2.gz UOOSZUOSSRIKBD-UHFFFAOYSA-N 2 1 458.021 4.993 40 0 JJABMP COc1ccc(C[N@@H+](CCC[NH3+])CC[C@]2(c3ccccc3)C[C@H](C)[NH+](C)C[C@@H]2C)cc1OC ZINC000252586202 570083578 /nfs/dbraw/zinc/08/35/78/570083578.db2.gz OEODSVAFZNVWBR-LXWOLXCRSA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@]2(c3ccccc3)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1OC ZINC000252586202 570083579 /nfs/dbraw/zinc/08/35/79/570083579.db2.gz OEODSVAFZNVWBR-LXWOLXCRSA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@]2(c3ccccc3)C[C@H](C)[N@@H+](C)C[C@@H]2C)cc1OC ZINC000252586202 570083580 /nfs/dbraw/zinc/08/35/80/570083580.db2.gz OEODSVAFZNVWBR-LXWOLXCRSA-N 3 1 453.671 4.543 40 0 JJABMP CC[N@@H+](Cc1ccnc(N2CCCCC2)n1)[C@@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000257238082 570119464 /nfs/dbraw/zinc/11/94/64/570119464.db2.gz HJMUJLXHMMBVEX-AREMUKBSSA-N 2 1 463.670 4.503 40 0 JJABMP CC[NH+](CC)CCCCC1CC[NH+](CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 ZINC000003794612 194361608 /nfs/dbraw/zinc/36/16/08/194361608.db2.gz BCUGCHZRMKTPMU-UHFFFAOYSA-N 2 1 463.626 4.536 40 0 in-vitro JJABMP CC[NH+](CC)CCC[C@@H](C)[NH2+]C[C@@H]1[C@H](O)CC[C@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@H]3C[C@@H]21 ZINC000004429926 520630488 /nfs/dbraw/zinc/63/04/88/520630488.db2.gz LIQAZDUOOUAOCS-GCSHTFCUSA-N 3 1 466.714 4.574 40 0 JJABMP CC[NH+](CC)CCC[C@@H](C)[NH2+]C[C@@H]1[C@H](O)CC[C@H]2CN3CCc4c5ccccc5[nH]c4[C@H]3C[C@@H]21 ZINC000004429926 520630493 /nfs/dbraw/zinc/63/04/93/520630493.db2.gz LIQAZDUOOUAOCS-GCSHTFCUSA-N 2 1 466.714 4.574 40 0 JJABMP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000224539755 569947724 /nfs/dbraw/zinc/94/77/24/569947724.db2.gz UPRFCYLHZGNQCZ-UHFFFAOYSA-N 2 1 458.021 4.993 40 0 JJABMP O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000224853886 569960395 /nfs/dbraw/zinc/96/03/95/569960395.db2.gz GBPKDRDMQLTTHY-UHFFFAOYSA-N 2 1 458.021 4.993 40 0 JJABMP COc1ccc(C[N@@H+](CCC[NH3+])CC[C@@]2(c3ccccc3)C[C@@H](C)[NH+](C)C[C@H]2C)cc1OC ZINC000012417465 524012054 /nfs/dbraw/zinc/01/20/54/524012054.db2.gz OEODSVAFZNVWBR-MVOZIGHISA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1OC ZINC000012417465 524012058 /nfs/dbraw/zinc/01/20/58/524012058.db2.gz OEODSVAFZNVWBR-MVOZIGHISA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@@]2(c3ccccc3)C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1OC ZINC000012417465 524012063 /nfs/dbraw/zinc/01/20/63/524012063.db2.gz OEODSVAFZNVWBR-MVOZIGHISA-N 3 1 453.671 4.543 40 0 JJABMP O=c1c2c(nc3cc([C@H]4CCC[N@@H+](Cc5ccccc5F)C4)[n-]n31)CCN(Cc1ccccc1F)C2 ZINC000100493045 569762211 /nfs/dbraw/zinc/76/22/11/569762211.db2.gz XXVKMQPQNAZQFD-NRFANRHFSA-N 2 1 489.570 4.651 40 0 JJABMP O=c1c2c(nc3cc([C@H]4CCC[N@@H+](Cc5ccccc5F)C4)[n-]n31)CC[NH+](Cc1ccccc1F)C2 ZINC000100493045 569762212 /nfs/dbraw/zinc/76/22/12/569762212.db2.gz XXVKMQPQNAZQFD-NRFANRHFSA-N 2 1 489.570 4.651 40 0 JJABMP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000038831398 569808624 /nfs/dbraw/zinc/80/86/24/569808624.db2.gz QJRLDLAYOCBUEY-UHFFFAOYSA-N 2 1 484.482 4.963 40 0 JJABMP CC[N@@H+](Cc1ccnc(N2CCCCC2)n1)[C@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000257238083 570119643 /nfs/dbraw/zinc/11/96/43/570119643.db2.gz HJMUJLXHMMBVEX-SANMLTNESA-N 2 1 463.670 4.503 40 0 JJABMP CCOCCOc1ccc(C[NH2+][C@@H]2CCC[C@H]3[N@@H+](C)[C@@H](c4ccccc4)C[C@@]3(C)[C@H]2O)cc1 ZINC000257325162 570145958 /nfs/dbraw/zinc/14/59/58/570145958.db2.gz WRSUDIJTGZHQNL-VNFNVIIVSA-N 2 1 452.639 4.557 40 0 JJABMP O[C@@H](CCCCCCCC[C@H](O)C[N@H+]1CCc2ccccc2C1)C[NH+]1CCc2ccccc2C1 ZINC000004411126 527645491 /nfs/dbraw/zinc/64/54/91/527645491.db2.gz JRKFQQBGGPUQDC-KYJUHHDHSA-N 2 1 464.694 4.946 40 0 JJABMP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000224743412 569955639 /nfs/dbraw/zinc/95/56/39/569955639.db2.gz IHNYFSJZRIDHIB-UHFFFAOYSA-N 2 1 497.683 4.904 40 0 JJABMP Cn1cc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccccc3C[NH+](C)C)c4=O)C2)c2ccccc21 ZINC000003841851 194363698 /nfs/dbraw/zinc/36/36/98/194363698.db2.gz XKBCPYGEKQNKHV-JTHBVZDNSA-N 2 1 466.629 4.688 40 0 biogenic,in-vitro JJABMP CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000252257168 560040766 /nfs/dbraw/zinc/04/07/66/560040766.db2.gz NCALAYAMQHIWMN-PWAGRJGVSA-N 2 1 464.606 4.799 40 0 biogenic,in-vitro JJABMP O=c1c2c(nc3cc([C@H]4CCC[N@H+](Cc5ccc(F)cc5)C4)[n-]n31)CC[NH+](Cc1ccc(F)cc1)C2 ZINC000100493037 569762199 /nfs/dbraw/zinc/76/21/99/569762199.db2.gz MKFMRDOLZREZKX-NRFANRHFSA-N 2 1 489.570 4.651 40 0 JJABMP O=c1c2c(nc3cc([C@H]4CCC[NH+](Cc5ccc(F)cc5)C4)[n-]n31)CC[N@@H+](Cc1ccc(F)cc1)C2 ZINC000100493037 569762200 /nfs/dbraw/zinc/76/22/00/569762200.db2.gz MKFMRDOLZREZKX-NRFANRHFSA-N 2 1 489.570 4.651 40 0 JJABMP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000038831388 569808607 /nfs/dbraw/zinc/80/86/07/569808607.db2.gz DBXGZWRYKGQGJF-UHFFFAOYSA-N 2 1 470.455 4.573 40 0 JJABMP Cc1ccsc1C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257323007 570145360 /nfs/dbraw/zinc/14/53/60/570145360.db2.gz WIJRFPTUYIFTKR-SANMLTNESA-N 2 1 490.113 4.844 40 0 JJABMP Cc1ccsc1C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257323007 570145362 /nfs/dbraw/zinc/14/53/62/570145362.db2.gz WIJRFPTUYIFTKR-SANMLTNESA-N 2 1 490.113 4.844 40 0 JJABMP COc1ccc(C[N@@H+](CCC[NH3+])CC[C@@]2(c3ccccc3)C[C@H](C)[NH+](C)C[C@H]2C)cc1OC ZINC000034721117 569652449 /nfs/dbraw/zinc/65/24/49/569652449.db2.gz OEODSVAFZNVWBR-AWVRMFGXSA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@@]2(c3ccccc3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1OC ZINC000034721117 569652450 /nfs/dbraw/zinc/65/24/50/569652450.db2.gz OEODSVAFZNVWBR-AWVRMFGXSA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@@]2(c3ccccc3)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1OC ZINC000034721117 569652451 /nfs/dbraw/zinc/65/24/51/569652451.db2.gz OEODSVAFZNVWBR-AWVRMFGXSA-N 3 1 453.671 4.543 40 0 JJABMP O=C([C@@H]1CCC[N@H+](Cc2ccccc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000038864639 569809057 /nfs/dbraw/zinc/80/90/57/569809057.db2.gz VAZJEXULZFYSNG-MUUNZHRXSA-N 2 1 453.630 4.832 40 0 JJABMP O=C([C@@H]1CCC[N@@H+](Cc2ccccc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000038864639 569809059 /nfs/dbraw/zinc/80/90/59/569809059.db2.gz VAZJEXULZFYSNG-MUUNZHRXSA-N 2 1 453.630 4.832 40 0 JJABMP CC[NH+](CC)CCC[C@H](C)[NH2+]C[C@@H]1[C@H](O)CC[C@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@H]3C[C@@H]21 ZINC000004429927 520637792 /nfs/dbraw/zinc/63/77/92/520637792.db2.gz LIQAZDUOOUAOCS-GORZGEDYSA-N 3 1 466.714 4.574 40 0 JJABMP CC[NH+](CC)CCC[C@H](C)[NH2+]C[C@@H]1[C@H](O)CC[C@H]2CN3CCc4c5ccccc5[nH]c4[C@H]3C[C@@H]21 ZINC000004429927 520637800 /nfs/dbraw/zinc/63/78/00/520637800.db2.gz LIQAZDUOOUAOCS-GORZGEDYSA-N 2 1 466.714 4.574 40 0 JJABMP O=C([C@H]1CCC[N@H+](Cc2ccccc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000038864635 569808998 /nfs/dbraw/zinc/80/89/98/569808998.db2.gz VAZJEXULZFYSNG-NDEPHWFRSA-N 2 1 453.630 4.832 40 0 JJABMP O=C([C@H]1CCC[N@@H+](Cc2ccccc2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000038864635 569808999 /nfs/dbraw/zinc/80/89/99/569808999.db2.gz VAZJEXULZFYSNG-NDEPHWFRSA-N 2 1 453.630 4.832 40 0 JJABMP Cc1ccc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)s1 ZINC000257205862 570109525 /nfs/dbraw/zinc/10/95/25/570109525.db2.gz BAWPMTPKVAVLDP-SANMLTNESA-N 2 1 490.113 4.844 40 0 JJABMP Cc1ccc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)s1 ZINC000257205862 570109527 /nfs/dbraw/zinc/10/95/27/570109527.db2.gz BAWPMTPKVAVLDP-SANMLTNESA-N 2 1 490.113 4.844 40 0 JJABMP CC(C)(C)[NH+]1CCOCN2CCCC[C@H]2CC[N@@H+](C(C)(C)C)CCOCN2CCCC[C@H]2CC1 ZINC000005463187 518714129 /nfs/dbraw/zinc/71/41/29/518714129.db2.gz RIYKMJGEIUJKGZ-UIOOFZCWSA-N 2 1 480.782 4.638 40 0 JJABMP CCCCOCC[NH+](CCCC)CCOCCOCC[N@H+](CCCC)CCOCCCC ZINC000016638749 520760507 /nfs/dbraw/zinc/76/05/07/520760507.db2.gz GLMVJBXRNQRNPS-UHFFFAOYSA-N 2 1 460.744 4.857 40 0 JJABMP O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000224839885 569959881 /nfs/dbraw/zinc/95/98/81/569959881.db2.gz SKXNOAXPXOCWHD-UHFFFAOYSA-N 2 1 484.482 4.963 40 0 JJABMP Cc1ccsc1C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257323006 570145326 /nfs/dbraw/zinc/14/53/26/570145326.db2.gz WIJRFPTUYIFTKR-AREMUKBSSA-N 2 1 490.113 4.844 40 0 JJABMP Cc1ccsc1C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257323006 570145328 /nfs/dbraw/zinc/14/53/28/570145328.db2.gz WIJRFPTUYIFTKR-AREMUKBSSA-N 2 1 490.113 4.844 40 0 JJABMP O=C1O[C@]2(CN1c1ccc(F)cc1)CCC[N@@H+](Cc1ccccc1OCC[NH+]1CCCC1)CC2 ZINC000257333389 570148539 /nfs/dbraw/zinc/14/85/39/570148539.db2.gz YBINHMWCIXSAJU-HHHXNRCGSA-N 2 1 467.585 4.682 40 0 JJABMP CC[NH+](CC)CCC[C@H](C)[NH2+]C[C@H]1[C@H](O)CC[C@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@H]3C[C@@H]21 ZINC000004429929 520636929 /nfs/dbraw/zinc/63/69/29/520636929.db2.gz LIQAZDUOOUAOCS-CVTHJCAOSA-N 3 1 466.714 4.574 40 0 JJABMP CC[NH+](CC)CCC[C@H](C)[NH2+]C[C@H]1[C@H](O)CC[C@H]2CN3CCc4c5ccccc5[nH]c4[C@H]3C[C@@H]21 ZINC000004429929 520636940 /nfs/dbraw/zinc/63/69/40/520636940.db2.gz LIQAZDUOOUAOCS-CVTHJCAOSA-N 2 1 466.714 4.574 40 0 JJABMP COc1ccc(C[N@@H+](CCC[NH3+])CC[C@]2(c3ccccc3)C[C@@H](C)[NH+](C)C[C@H]2C)cc1OC ZINC000008856271 554752339 /nfs/dbraw/zinc/75/23/39/554752339.db2.gz OEODSVAFZNVWBR-MRJKTFCFSA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1OC ZINC000008856271 554752342 /nfs/dbraw/zinc/75/23/42/554752342.db2.gz OEODSVAFZNVWBR-MRJKTFCFSA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@]2(c3ccccc3)C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1OC ZINC000008856271 554752345 /nfs/dbraw/zinc/75/23/45/554752345.db2.gz OEODSVAFZNVWBR-MRJKTFCFSA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[N@@H+](CCC[NH3+])CC[C@]2(c3ccccc3)C[C@@H](C)[NH+](C)C[C@@H]2C)cc1OC ZINC000015162199 555881041 /nfs/dbraw/zinc/88/10/41/555881041.db2.gz OEODSVAFZNVWBR-JWZKTCGFSA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1OC ZINC000015162199 555881043 /nfs/dbraw/zinc/88/10/43/555881043.db2.gz OEODSVAFZNVWBR-JWZKTCGFSA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@]2(c3ccccc3)C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1OC ZINC000015162199 555881045 /nfs/dbraw/zinc/88/10/45/555881045.db2.gz OEODSVAFZNVWBR-JWZKTCGFSA-N 3 1 453.671 4.543 40 0 JJABMP CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000252257169 560040740 /nfs/dbraw/zinc/04/07/40/560040740.db2.gz NCALAYAMQHIWMN-VWQFJMCTSA-N 2 1 464.606 4.799 40 0 biogenic,in-vitro JJABMP O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000224576478 569949224 /nfs/dbraw/zinc/94/92/24/569949224.db2.gz OJKACYNVDCPHJD-UHFFFAOYSA-N 2 1 497.683 4.904 40 0 JJABMP Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)c4ccc(C[NH+](C)C)o4)C[C@@H]32)cc1 ZINC000257227164 570116332 /nfs/dbraw/zinc/11/63/32/570116332.db2.gz FNZFHLDWNJBHTE-ZONZVBGPSA-N 2 1 457.618 4.780 40 0 JJABMP Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)c4ccc(C[NH+](C)C)o4)C[C@@H]32)cc1 ZINC000257227164 570116333 /nfs/dbraw/zinc/11/63/33/570116333.db2.gz FNZFHLDWNJBHTE-ZONZVBGPSA-N 2 1 457.618 4.780 40 0 JJABMP CO[C@@]1(COc2ccccc2F)CCC[N@@H+](Cc2ccc(OCC[NH+]3CCCC3)cc2)CC1 ZINC000257326802 570146564 /nfs/dbraw/zinc/14/65/64/570146564.db2.gz WYQGLOXAQKQLSU-MHZLTWQESA-N 2 1 456.602 4.750 40 0 JJABMP CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(OC)cc21 ZINC000015150941 555880676 /nfs/dbraw/zinc/88/06/76/555880676.db2.gz DTGZHCFJNDAHEN-WFHHURNRSA-N 2 1 466.622 4.640 40 0 biogenic,in-vitro JJABMP CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[N@H+](CC[NH3+])[C@H]1[C@H]2C ZINC000072399359 569703638 /nfs/dbraw/zinc/70/36/38/569703638.db2.gz QCFBFPHBSKOKSL-QBWUJNPXSA-N 2 1 454.699 4.673 40 0 in-vitro JJABMP CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[N@@H+](CC[NH3+])[C@H]1[C@H]2C ZINC000072399359 569703639 /nfs/dbraw/zinc/70/36/39/569703639.db2.gz QCFBFPHBSKOKSL-QBWUJNPXSA-N 2 1 454.699 4.673 40 0 in-vitro JJABMP C[NH+](C)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2cccc(F)c2F)C[N@@H+]3Cc2ccccc2)o1 ZINC000257296658 570137547 /nfs/dbraw/zinc/13/75/47/570137547.db2.gz RDTOPELOVVYOQD-VDKIKQQVSA-N 2 1 479.571 4.750 40 0 JJABMP C[NH+](C)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2cccc(F)c2F)C[N@H+]3Cc2ccccc2)o1 ZINC000257296658 570137548 /nfs/dbraw/zinc/13/75/48/570137548.db2.gz RDTOPELOVVYOQD-VDKIKQQVSA-N 2 1 479.571 4.750 40 0 JJABMP CC[C@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(OC)cc21 ZINC000003871989 194365545 /nfs/dbraw/zinc/36/55/45/194365545.db2.gz DTGZHCFJNDAHEN-OZEXIGSWSA-N 2 1 466.622 4.640 40 0 biogenic,in-vitro JJABMP CCOC(=O)c1sc2sc(C(=O)OCC)c(C[NH+](CC)CC)c2c1C[NH+](CC)CC ZINC000013563424 555498422 /nfs/dbraw/zinc/49/84/22/555498422.db2.gz MELWZDRJQATBTA-UHFFFAOYSA-N 2 1 454.658 5.000 40 0 JJABMP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000038831389 569808579 /nfs/dbraw/zinc/80/85/79/569808579.db2.gz LDXUKXUQXWTCLJ-UHFFFAOYSA-N 2 1 484.482 4.963 40 0 JJABMP Cc1ccc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)s1 ZINC000257205861 570109504 /nfs/dbraw/zinc/10/95/04/570109504.db2.gz BAWPMTPKVAVLDP-AREMUKBSSA-N 2 1 490.113 4.844 40 0 JJABMP Cc1ccc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)s1 ZINC000257205861 570109506 /nfs/dbraw/zinc/10/95/06/570109506.db2.gz BAWPMTPKVAVLDP-AREMUKBSSA-N 2 1 490.113 4.844 40 0 JJABMP CCN(C(=O)c1cccc(Cn2cc[nH+]c2C)c1)[C@@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257251159 570123423 /nfs/dbraw/zinc/12/34/23/570123423.db2.gz JPRSOXNTWBIOMR-KAYWLYCHSA-N 2 1 472.633 4.744 40 0 JJABMP COc1cc(C[N@H+]2CCC[C@@](COc3ccccc3F)(OC)CC2)ccc1OCCCn1ccnc1 ZINC000257268456 570129133 /nfs/dbraw/zinc/12/91/33/570129133.db2.gz MLSVAQLSNUDDLN-MUUNZHRXSA-N 2 1 497.611 4.950 40 0 JJABMP COc1cc(C[N@H+]2CCC[C@](COc3ccccc3F)(OC)CC2)ccc1OCCCn1ccnc1 ZINC000257268457 570129145 /nfs/dbraw/zinc/12/91/45/570129145.db2.gz MLSVAQLSNUDDLN-NDEPHWFRSA-N 2 1 497.611 4.950 40 0 JJABMP CN(C)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)c(F)c2)C[N@H+]3Cc2ccccc2)o1 ZINC000257312481 570142287 /nfs/dbraw/zinc/14/22/87/570142287.db2.gz UODLVOZKDGLFIG-JQYIIUTOSA-N 2 1 479.571 4.750 40 0 JJABMP C[NH+](C)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)c(F)c2)C[N@@H+]3Cc2ccccc2)o1 ZINC000257312481 570142289 /nfs/dbraw/zinc/14/22/89/570142289.db2.gz UODLVOZKDGLFIG-JQYIIUTOSA-N 2 1 479.571 4.750 40 0 JJABMP C[NH+](C)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)c(F)c2)C[N@H+]3Cc2ccccc2)o1 ZINC000257312481 570142290 /nfs/dbraw/zinc/14/22/90/570142290.db2.gz UODLVOZKDGLFIG-JQYIIUTOSA-N 2 1 479.571 4.750 40 0 JJABMP CO[C@]1(COc2ccccc2F)CCC[N@@H+](Cc2ccc(OCC[NH+]3CCCC3)cc2)CC1 ZINC000257326801 570146504 /nfs/dbraw/zinc/14/65/04/570146504.db2.gz WYQGLOXAQKQLSU-HHHXNRCGSA-N 2 1 456.602 4.750 40 0 JJABMP O=C1O[C@@]2(CN1c1ccc(F)cc1)CCC[N@@H+](Cc1ccccc1OCC[NH+]1CCCC1)CC2 ZINC000257333390 570148594 /nfs/dbraw/zinc/14/85/94/570148594.db2.gz YBINHMWCIXSAJU-MHZLTWQESA-N 2 1 467.585 4.682 40 0 JJABMP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000224704712 569954269 /nfs/dbraw/zinc/95/42/69/569954269.db2.gz JXCYCMHLOQSUCD-UHFFFAOYSA-N 2 1 458.021 4.993 40 0 JJABMP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](CCCc3ccccc3)C2)ccc1Cl ZINC000257218625 570113780 /nfs/dbraw/zinc/11/37/80/570113780.db2.gz DDVICEPPMCBUDJ-GDLZYMKVSA-N 2 1 498.111 4.906 40 0 JJABMP Cc1cc(OC[C@@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](CCCc3ccccc3)C2)ccc1Cl ZINC000257218625 570113782 /nfs/dbraw/zinc/11/37/82/570113782.db2.gz DDVICEPPMCBUDJ-GDLZYMKVSA-N 2 1 498.111 4.906 40 0 JJABMP C[NH+](C)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)C[N@@H+]3Cc2ccccc2)o1 ZINC000257293623 570136575 /nfs/dbraw/zinc/13/65/75/570136575.db2.gz QQKGEOSTRXTHNZ-TWJOJJKGSA-N 2 1 461.581 4.611 40 0 JJABMP C[NH+](C)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)C[N@H+]3Cc2ccccc2)o1 ZINC000257293623 570136576 /nfs/dbraw/zinc/13/65/76/570136576.db2.gz QQKGEOSTRXTHNZ-TWJOJJKGSA-N 2 1 461.581 4.611 40 0 JJABMP CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(OC)cc21 ZINC000003871988 194365611 /nfs/dbraw/zinc/36/56/11/194365611.db2.gz DTGZHCFJNDAHEN-YSFUMNCJSA-N 2 1 466.622 4.640 40 0 biogenic,in-vitro JJABMP CC(C)(C)[NH+]1CCOCN2CCCC[C@H]2CC[N@@H+](C(C)(C)C)CCOCN2CCCC[C@@H]2CC1 ZINC000005463191 518712514 /nfs/dbraw/zinc/71/25/14/518712514.db2.gz RIYKMJGEIUJKGZ-WMPKNSHKSA-N 2 1 480.782 4.638 40 0 JJABMP CC(C)(C)[NH+]1CCOCN2CCCC[C@@H]2CC[N@@H+](C(C)(C)C)CCOCN2CCCC[C@H]2CC1 ZINC000005463191 518712524 /nfs/dbraw/zinc/71/25/24/518712524.db2.gz RIYKMJGEIUJKGZ-WMPKNSHKSA-N 2 1 480.782 4.638 40 0 JJABMP CC(C)(C)[NH+]1CCOCN2CCCC[C@@H]2CC[N@H+](C(C)(C)C)CCOCN2CCCC[C@H]2CC1 ZINC000005463191 518712530 /nfs/dbraw/zinc/71/25/30/518712530.db2.gz RIYKMJGEIUJKGZ-WMPKNSHKSA-N 2 1 480.782 4.638 40 0 JJABMP CC[NH+](CC)CCC[C@@H](C)[NH2+]C[C@H]1[C@H](O)CC[C@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@H]3C[C@@H]21 ZINC000004429928 520630672 /nfs/dbraw/zinc/63/06/72/520630672.db2.gz LIQAZDUOOUAOCS-RNUNDPJYSA-N 3 1 466.714 4.574 40 0 JJABMP CC[NH+](CC)CCC[C@@H](C)[NH2+]C[C@H]1[C@H](O)CC[C@H]2CN3CCc4c5ccccc5[nH]c4[C@H]3C[C@@H]21 ZINC000004429928 520630677 /nfs/dbraw/zinc/63/06/77/520630677.db2.gz LIQAZDUOOUAOCS-RNUNDPJYSA-N 2 1 466.714 4.574 40 0 JJABMP O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000038831397 569808549 /nfs/dbraw/zinc/80/85/49/569808549.db2.gz RSNPNBJYMSGIRD-UHFFFAOYSA-N 2 1 470.455 4.573 40 0 JJABMP O=C(NCc1ccccc1C[NH+]1CCCC1)C1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000224790589 569957748 /nfs/dbraw/zinc/95/77/48/569957748.db2.gz BDOXHIQMUDWQPJ-UHFFFAOYSA-N 2 1 470.455 4.573 40 0 JJABMP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@H+](CCCc3ccccc3)C2)ccc1Cl ZINC000257218626 570113794 /nfs/dbraw/zinc/11/37/94/570113794.db2.gz DDVICEPPMCBUDJ-LJAQVGFWSA-N 2 1 498.111 4.906 40 0 JJABMP Cc1cc(OC[C@]2(CC(=O)N3CC[NH+](C)CC3)CCC[N@@H+](CCCc3ccccc3)C2)ccc1Cl ZINC000257218626 570113795 /nfs/dbraw/zinc/11/37/95/570113795.db2.gz DDVICEPPMCBUDJ-LJAQVGFWSA-N 2 1 498.111 4.906 40 0 JJABMP O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2cc3ccccc3o2)C1 ZINC000020503637 527449689 /nfs/dbraw/zinc/44/96/89/527449689.db2.gz ULVXLZRKUGACBZ-WIOPSUGQSA-N 2 1 495.623 4.713 40 0 biogenic,in-vitro JJABMP COc1ccc(C[N@@H+](CCC[NH3+])CC[C@@]2(c3ccccc3)C[C@@H](C)[NH+](C)C[C@@H]2C)cc1OC ZINC000015162196 555881060 /nfs/dbraw/zinc/88/10/60/555881060.db2.gz OEODSVAFZNVWBR-SXDGJLEOSA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1OC ZINC000015162196 555881066 /nfs/dbraw/zinc/88/10/66/555881066.db2.gz OEODSVAFZNVWBR-SXDGJLEOSA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@@]2(c3ccccc3)C[C@@H](C)[N@@H+](C)C[C@@H]2C)cc1OC ZINC000015162196 555881069 /nfs/dbraw/zinc/88/10/69/555881069.db2.gz OEODSVAFZNVWBR-SXDGJLEOSA-N 3 1 453.671 4.543 40 0 JJABMP CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@H]1[NH2+]CCc2cc(O)c(OC)cc21 ZINC000097974162 560053276 /nfs/dbraw/zinc/05/32/76/560053276.db2.gz DTGZHCFJNDAHEN-POWYHZRHSA-N 2 1 466.622 4.640 40 0 biogenic,in-vitro JJABMP O=c1c2c(nc3cc([C@@H]4CCC[N@@H+](Cc5ccccc5F)C4)[n-]n31)CCN(Cc1ccccc1F)C2 ZINC000100493042 569762185 /nfs/dbraw/zinc/76/21/85/569762185.db2.gz XXVKMQPQNAZQFD-OAQYLSRUSA-N 2 1 489.570 4.651 40 0 JJABMP O=c1c2c(nc3cc([C@@H]4CCC[N@@H+](Cc5ccccc5F)C4)[n-]n31)CC[NH+](Cc1ccccc1F)C2 ZINC000100493042 569762186 /nfs/dbraw/zinc/76/21/86/569762186.db2.gz XXVKMQPQNAZQFD-OAQYLSRUSA-N 2 1 489.570 4.651 40 0 JJABMP CCN(C(=O)c1cccc(Cn2cc[nH+]c2C)c1)[C@@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257251162 570123443 /nfs/dbraw/zinc/12/34/43/570123443.db2.gz JPRSOXNTWBIOMR-SXOMAYOGSA-N 2 1 472.633 4.744 40 0 JJABMP CCN(C(=O)c1cccc(Cn2cc[nH+]c2C)c1)[C@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257251161 570123485 /nfs/dbraw/zinc/12/34/85/570123485.db2.gz JPRSOXNTWBIOMR-SVBPBHIXSA-N 2 1 472.633 4.744 40 0 JJABMP COc1ccc(C[N@@H+](CCC[NH3+])CC[C@]2(c3ccccc3)C[C@H](C)[NH+](C)C[C@H]2C)cc1OC ZINC000008955645 554836830 /nfs/dbraw/zinc/83/68/30/554836830.db2.gz OEODSVAFZNVWBR-IWHLBADBSA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@]2(c3ccccc3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1OC ZINC000008955645 554836832 /nfs/dbraw/zinc/83/68/32/554836832.db2.gz OEODSVAFZNVWBR-IWHLBADBSA-N 3 1 453.671 4.543 40 0 JJABMP COc1ccc(C[NH+](CCC[NH3+])CC[C@]2(c3ccccc3)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1OC ZINC000008955645 554836835 /nfs/dbraw/zinc/83/68/35/554836835.db2.gz OEODSVAFZNVWBR-IWHLBADBSA-N 3 1 453.671 4.543 40 0 JJABMP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000038831458 569808544 /nfs/dbraw/zinc/80/85/44/569808544.db2.gz VCJDZOXZCGTBAB-UHFFFAOYSA-N 2 1 458.021 4.993 40 0 JJABMP C[NH+]1CCC(Oc2ccc(NC(=O)C3CC[NH+](Cc4ccc(Cl)cc4F)CC3)cc2)CC1 ZINC000225588390 570008001 /nfs/dbraw/zinc/00/80/01/570008001.db2.gz QUZKJMWRPSOIMB-UHFFFAOYSA-N 2 1 459.993 4.803 40 0 JJABMP O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)[C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000225905053 570026732 /nfs/dbraw/zinc/02/67/32/570026732.db2.gz YNEHWUMFDDEXPF-GOSISDBHSA-N 2 1 457.405 4.982 40 0 JJABMP O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)[C@@H]1CCC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000225905053 570026733 /nfs/dbraw/zinc/02/67/33/570026733.db2.gz YNEHWUMFDDEXPF-GOSISDBHSA-N 2 1 457.405 4.982 40 0 JJABMP O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000225905071 570026784 /nfs/dbraw/zinc/02/67/84/570026784.db2.gz YNEHWUMFDDEXPF-SFHVURJKSA-N 2 1 457.405 4.982 40 0 JJABMP O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)[C@H]1CCC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000225905071 570026785 /nfs/dbraw/zinc/02/67/85/570026785.db2.gz YNEHWUMFDDEXPF-SFHVURJKSA-N 2 1 457.405 4.982 40 0 JJABMP CCN(C(=O)c1cccc(Cn2cc[nH+]c2C)c1)[C@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257251160 570123496 /nfs/dbraw/zinc/12/34/96/570123496.db2.gz JPRSOXNTWBIOMR-RRPNLBNLSA-N 2 1 472.633 4.744 40 0 JJABMP