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)([NH3+])c1ccc(-c2nc(Nc3ccc(CC[NH+]4CCOCC4)cc3)ncc2Cl)cc1 ZINC000012502169 562960372 /nfs/dbraw/zinc/96/03/72/562960372.db2.gz CJSSYVIHFXDFFC-UHFFFAOYSA-N 2 1 452.002 4.609 1 0 in-vivo JJAFMP Clc1ccc2c(NCCC[NH+]3CCN(CCC[NH+](CC4CC4)CC4CC4)CC3)cc[nH+]c2c1 ZINC000022453608 563017026 /nfs/dbraw/zinc/01/70/26/563017026.db2.gz NJVDETRDEAELLF-UHFFFAOYSA-N 3 1 470.105 4.820 1 0 JJAFMP COc1cc2c(cc1OC)[C@@H](CCC[C@H]1c3cc(OC)c(OC)cc3CC[NH+]1C)[N@@H+](C)CC2 ZINC000029042724 563091893 /nfs/dbraw/zinc/09/18/93/563091893.db2.gz MULXFGRQRGZGNO-ZRZAMGCNSA-N 2 1 454.611 4.650 1 0 JJAFMP COc1cc2c(cc1OC)[C@@H](CCC[C@H]1c3cc(OC)c(OC)cc3CC[N@H+]1C)[NH+](C)CC2 ZINC000029042724 563091895 /nfs/dbraw/zinc/09/18/95/563091895.db2.gz MULXFGRQRGZGNO-ZRZAMGCNSA-N 2 1 454.611 4.650 1 0 JJAFMP COc1cc2c(cc1OC)[C@@H](CCC[C@H]1c3cc(OC)c(OC)cc3CC[N@@H+]1C)[NH+](C)CC2 ZINC000029042724 563091896 /nfs/dbraw/zinc/09/18/96/563091896.db2.gz MULXFGRQRGZGNO-ZRZAMGCNSA-N 2 1 454.611 4.650 1 0 JJAFMP CC(C)[NH2+]CCN1CN(c2ccccc2)C2(CC[NH+](Cc3c(Cl)cccc3Cl)CC2)C1=O ZINC000040404549 563139873 /nfs/dbraw/zinc/13/98/73/563139873.db2.gz YNNJYRPLVQZFTC-UHFFFAOYSA-N 2 1 475.464 4.632 1 0 JJAFMP O=C1N(CC[NH2+]CC2CC2)CN(c2ccccc2)C12CC[NH+](Cc1c(Cl)cccc1Cl)CC2 ZINC000040406950 563140257 /nfs/dbraw/zinc/14/02/57/563140257.db2.gz HFUHBOZRXJGZGY-UHFFFAOYSA-N 2 1 487.475 4.634 1 0 JJAFMP C[NH2+][C@@H](C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)[N@H+](C)C[C@@]54CC[C@@H]32)C1)C(C)C ZINC000040981062 563162554 /nfs/dbraw/zinc/16/25/54/563162554.db2.gz DFTFGLPAHCOAEP-TVSVWYSMSA-N 2 1 455.731 4.950 1 0 JJAFMP COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000045186590 563174150 /nfs/dbraw/zinc/17/41/50/563174150.db2.gz IYXICXWOEAEZMD-RMKNXTFCSA-N 2 1 493.007 4.597 1 0 JJAFMP O=S(=O)(Nc1ccc(CC[N@@H+]2CCCC[C@@H]2CC[NH+]2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194547 563177168 /nfs/dbraw/zinc/17/71/68/563177168.db2.gz MCFYKNUJZBNHQY-AREMUKBSSA-N 2 1 492.689 4.919 1 0 JJAFMP O=S(=O)(Nc1ccc(CC[N@H+]2CCCC[C@@H]2CC[NH+]2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194547 563177169 /nfs/dbraw/zinc/17/71/69/563177169.db2.gz MCFYKNUJZBNHQY-AREMUKBSSA-N 2 1 492.689 4.919 1 0 JJAFMP Cc1ccc(O)cc1Nc1cc[nH+]c2ccc(-c3csc(C[NH2+]CCN4CCOCC4)n3)cc12 ZINC000045201702 563178365 /nfs/dbraw/zinc/17/83/65/563178365.db2.gz ZWQRWKPEFPQLHA-UHFFFAOYSA-N 2 1 475.618 4.538 1 0 JJAFMP O=C(Nc1cccc(Cl)c1)N[C@H]1CC[N@@H+](Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C1 ZINC000045229300 563180801 /nfs/dbraw/zinc/18/08/01/563180801.db2.gz SFDMJWMFCDTRNG-DEOSSOPVSA-N 2 1 471.045 4.991 1 0 JJAFMP C[N@@H+]1CCCN(c2cc[nH+]c3cc4c(cc32)N(C(=O)c2ccc(Cl)cc2Cl)CC4)CC1 ZINC000045302596 563186558 /nfs/dbraw/zinc/18/65/58/563186558.db2.gz XQEPOEBVNFDUNX-UHFFFAOYSA-N 2 1 455.389 4.886 1 0 JJAFMP C[N@H+]1CCCN(c2cc[nH+]c3cc4c(cc32)N(C(=O)c2ccc(Cl)cc2Cl)CC4)CC1 ZINC000045302596 563186559 /nfs/dbraw/zinc/18/65/59/563186559.db2.gz XQEPOEBVNFDUNX-UHFFFAOYSA-N 2 1 455.389 4.886 1 0 JJAFMP CC1(C)O[C@@]2([C@H]3C[C@@H](Cc4ccc(N)[nH+]c4)CC4(CCCC4)C3)C[C@@H]3CC[C@H](CO)[C@]([NH3+])(C2)[C@@H]31 ZINC000085543119 291539683 /nfs/dbraw/zinc/53/96/83/291539683.db2.gz XPIUMIGNFHSDGX-ZZDPGMKQSA-N 2 1 467.698 4.857 1 0 biogenic,in-vitro JJAFMP Clc1cc2nc(C3CC[NH2+]CC3)n(Cc3ccc(CNC4CC[NH2+]CC4)cc3)c2cc1Cl ZINC000003639576 562927488 /nfs/dbraw/zinc/92/74/88/562927488.db2.gz AFPKWYYPRYIDLR-UHFFFAOYSA-N 2 1 472.464 4.700 1 0 JJAFMP Cc1cc(C)cc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c1 ZINC000011788756 562957637 /nfs/dbraw/zinc/95/76/37/562957637.db2.gz TZLCZWGQQDPTRX-UHFFFAOYSA-N 2 1 457.618 4.577 1 0 JJAFMP Cc1cc(C)cc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c1 ZINC000011788756 562957638 /nfs/dbraw/zinc/95/76/38/562957638.db2.gz TZLCZWGQQDPTRX-UHFFFAOYSA-N 2 1 457.618 4.577 1 0 JJAFMP 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 ZINC000015150944 563011369 /nfs/dbraw/zinc/01/13/69/563011369.db2.gz DTGZHCFJNDAHEN-IAUHIMIASA-N 2 1 466.622 4.640 1 0 in-vitro JJAFMP Cc1cc(C(=O)Nc2ccc(C(=[NH2+])N(C)CC[NH+](C)C)cc2F)n(-c2cc3ccccc3cc2F)n1 ZINC000028237922 563058582 /nfs/dbraw/zinc/05/85/82/563058582.db2.gz VJPICVBZJDEWID-UHFFFAOYSA-N 2 1 490.558 4.683 1 0 JJAFMP CN1CC[NH+](CCCN(Cc2ccc3ccc(C(N)=[NH2+])cc3c2)C(=O)c2cccc3ccccc32)CC1 ZINC000028524763 563067329 /nfs/dbraw/zinc/06/73/29/563067329.db2.gz WXYPSKYUXBLDDI-UHFFFAOYSA-N 2 1 493.655 4.557 1 0 JJAFMP O=C1N(CC[NH2+]C2CCC2)CN(c2ccccc2)C12CC[NH+](Cc1c(Cl)cccc1Cl)CC2 ZINC000040403421 563139724 /nfs/dbraw/zinc/13/97/24/563139724.db2.gz MDYPWJYGLCDMIE-UHFFFAOYSA-N 2 1 487.475 4.776 1 0 JJAFMP CCc1[nH+]c2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061907148 563210557 /nfs/dbraw/zinc/21/05/57/563210557.db2.gz UDXOCENOMNXNDE-UHFFFAOYSA-N 2 1 478.641 4.522 3 0 JJAFMP CCCCN(C)C(=O)[C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@@H](C(=O)N(C)CCCC)C3)cc2)C1 ZINC000013726237 562984866 /nfs/dbraw/zinc/98/48/66/562984866.db2.gz UAIZRONXXKKKNF-VSGBNLITSA-N 2 1 498.756 4.628 1 0 JJAFMP CCc1cc(I)c2c(c1)[C@@H]([NH2+]CCCNc1[nH]c3ccccc3[nH+]1)CCN2 ZINC000013918063 563004749 /nfs/dbraw/zinc/00/47/49/563004749.db2.gz PSLRCBFCLKIKOR-KRWDZBQOSA-N 2 1 475.378 4.678 1 0 JJAFMP C[NH+](C)CCCOc1ccc(C[N@H+]2CC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 ZINC000028470788 563065417 /nfs/dbraw/zinc/06/54/17/563065417.db2.gz NSUOPMMMYGVQCS-MHZLTWQESA-N 2 1 457.618 4.688 1 0 JJAFMP CCOc1ccc(Cc2[nH+]c3cc(NC/C=C\C(=O)OC)ccc3n2CC[NH+](CC)CC)cc1 ZINC000031904988 563108977 /nfs/dbraw/zinc/10/89/77/563108977.db2.gz GPXNTZOSFUIRMY-HJWRWDBZSA-N 2 1 464.610 4.509 1 0 JJAFMP CCC[NH2+]CCN1CN(c2ccccc2)C2(CC[NH+](Cc3c(Cl)cccc3Cl)CC2)C1=O ZINC000040898755 563154369 /nfs/dbraw/zinc/15/43/69/563154369.db2.gz QDSGWTHAIXUZQT-UHFFFAOYSA-N 2 1 475.464 4.634 1 0 JJAFMP FC(F)(F)c1ccc2nc(-c3cccc(-c4cccc(C[NH2+]CCN5CC[NH2+]CC5)c4)c3)[nH]c2c1 ZINC000045167299 563172967 /nfs/dbraw/zinc/17/29/67/563172967.db2.gz UPELXXSHPQDTMV-UHFFFAOYSA-N 2 1 479.550 4.911 1 0 JJAFMP O=S(=O)(Nc1ccc(CC[NH+]2CCC([NH+]3CCCCC3)CC2)cc1)c1cccc(C(F)(F)F)c1 ZINC000045188009 563174746 /nfs/dbraw/zinc/17/47/46/563174746.db2.gz DEVNVEIKQWBAEO-UHFFFAOYSA-N 2 1 495.611 4.999 1 0 JJAFMP O=S(=O)(Nc1ccc(CC[N@@H+]2CCCC[C@H]2CC[NH+]2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194550 563177194 /nfs/dbraw/zinc/17/71/94/563177194.db2.gz MCFYKNUJZBNHQY-SANMLTNESA-N 2 1 492.689 4.919 1 0 JJAFMP O=S(=O)(Nc1ccc(CC[N@H+]2CCCC[C@H]2CC[NH+]2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194550 563177195 /nfs/dbraw/zinc/17/71/95/563177195.db2.gz MCFYKNUJZBNHQY-SANMLTNESA-N 2 1 492.689 4.919 1 0 JJAFMP CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000008034931 562938747 /nfs/dbraw/zinc/93/87/47/562938747.db2.gz AUVVAXYIELKVAI-UQRMEHQUSA-N 2 1 480.649 4.943 1 0 in-vitro JJAFMP Cc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1C ZINC000012024335 562958597 /nfs/dbraw/zinc/95/85/97/562958597.db2.gz HNTRCYLBVFIOEX-UHFFFAOYSA-N 2 1 457.618 4.577 1 0 JJAFMP Cc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1C ZINC000012024335 562958598 /nfs/dbraw/zinc/95/85/98/562958598.db2.gz HNTRCYLBVFIOEX-UHFFFAOYSA-N 2 1 457.618 4.577 1 0 JJAFMP COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CC[N@@H+]1C)[NH+](C)CC2 ZINC000029043234 563091963 /nfs/dbraw/zinc/09/19/63/563091963.db2.gz MULXFGRQRGZGNO-GOTSBHOMSA-N 2 1 454.611 4.650 1 0 JJAFMP Cc1cccc(CNc2ccc3[nH+]c(NC4CC[NH+](C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134338 563097819 /nfs/dbraw/zinc/09/78/19/563097819.db2.gz UTBAAGPSJNHSTA-UHFFFAOYSA-N 2 1 470.621 4.920 1 0 JJAFMP c1ccc(N2CC[NH+](CCCCCC[NH+]3CCN(c4ccnc5ccccc54)CC3)CC2)cc1 ZINC000034631347 563114134 /nfs/dbraw/zinc/11/41/34/563114134.db2.gz AEQHEVDDTLOOMD-UHFFFAOYSA-N 2 1 457.666 4.739 1 0 JJAFMP [NH2+]=C(NC1CC1)c1ccc2[nH]c(CCCCCc3nc4ccc(C(=[NH2+])NC5CC5)cc4[nH]3)nc2c1 ZINC000045195295 563177379 /nfs/dbraw/zinc/17/73/79/563177379.db2.gz JYCHOPRZDMLREG-UHFFFAOYSA-N 2 1 468.609 4.549 1 0 JJAFMP O=C(Cc1cccc2ccccc21)N1CCc2cc3[nH+]ccc(N4CC[N@@H+]5CCC[C@H]5C4)c3cc21 ZINC000045322025 563188395 /nfs/dbraw/zinc/18/83/95/563188395.db2.gz FBJWTGVIDGNVJI-DEOSSOPVSA-N 2 1 462.597 4.804 1 0 JJAFMP O=C(Cc1cccc2ccccc21)N1CCc2cc3[nH+]ccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000045322025 563188396 /nfs/dbraw/zinc/18/83/96/563188396.db2.gz FBJWTGVIDGNVJI-DEOSSOPVSA-N 2 1 462.597 4.804 1 0 JJAFMP CC[C@@H]1C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000008035247 562938735 /nfs/dbraw/zinc/93/87/35/562938735.db2.gz AUVVAXYIELKVAI-KWACHACRSA-N 2 1 480.649 4.943 1 0 biogenic,in-vitro JJAFMP CC[NH+]1CCC([NH+]2CCC(n3c(Cc4ccccc4OC)nc4cc(F)ccc43)CC2)CC1 ZINC000012151107 562959371 /nfs/dbraw/zinc/95/93/71/562959371.db2.gz JOJJDVWQYSOFJF-UHFFFAOYSA-N 2 1 450.602 4.896 1 0 JJAFMP Fc1ccc(CC[NH+]2CCN(c3ncnc4c5c[nH+]ccc5n(Cc5ccccc5)c43)CC2)cc1F ZINC000013559669 562974984 /nfs/dbraw/zinc/97/49/84/562974984.db2.gz HQAXHHVZNNOKSS-UHFFFAOYSA-N 2 1 484.554 4.671 1 0 JJAFMP C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCCN1c2ccccc2O[C@H](c2cccc(C(=[NH2+])NO)c2)C1=O ZINC000013834502 563001047 /nfs/dbraw/zinc/00/10/47/563001047.db2.gz GBNBQTSYMGOUTA-OHUGHZGNSA-N 2 1 464.610 4.891 1 0 JJAFMP Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC5CC[NH+](C)CC5)c4)c3)cc12 ZINC000014961797 563008462 /nfs/dbraw/zinc/00/84/62/563008462.db2.gz GUGQDBIMBFTIQW-VWLOTQADSA-N 2 1 485.632 4.603 1 0 JJAFMP C[N@H+](CCn1c(N)nc2cc(Cl)c(Cl)cc21)CCn1c(N)[nH+]c2cc(Cl)c(Cl)cc21 ZINC000029404177 563102709 /nfs/dbraw/zinc/10/27/09/563102709.db2.gz AFUVRMNIAGNYIB-UHFFFAOYSA-N 2 1 487.222 4.796 1 0 JJAFMP C[N@@H+](CCn1c(N)nc2cc(Cl)c(Cl)cc21)CCn1c(N)[nH+]c2cc(Cl)c(Cl)cc21 ZINC000029404177 563102711 /nfs/dbraw/zinc/10/27/11/563102711.db2.gz AFUVRMNIAGNYIB-UHFFFAOYSA-N 2 1 487.222 4.796 1 0 JJAFMP O=C(c1ccc(-c2ccccn2)s1)N1CCc2cc3[nH+]ccc(N4CC[N@@H+]5CCC[C@H]5C4)c3cc21 ZINC000045231172 563181395 /nfs/dbraw/zinc/18/13/95/563181395.db2.gz UXFJNCWTMMBXIF-FQEVSTJZSA-N 2 1 481.625 4.846 1 0 JJAFMP O=C(c1ccc(-c2ccccn2)s1)N1CCc2cc3[nH+]ccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000045231172 563181396 /nfs/dbraw/zinc/18/13/96/563181396.db2.gz UXFJNCWTMMBXIF-FQEVSTJZSA-N 2 1 481.625 4.846 1 0 JJAFMP O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H]([NH+]1CCC([NH+]2CCCCC2)CC1)CC3 ZINC000045320163 563188019 /nfs/dbraw/zinc/18/80/19/563188019.db2.gz QACAKMZSHDZBFH-DEOSSOPVSA-N 2 1 490.717 4.898 1 0 JJAFMP Cc1nc2c(nc(C)cc2C)n1Cc1ccc(NCC2CC[NH+](C3CC[NH+](C)CC3)CC2)cc1 ZINC000013982974 563005283 /nfs/dbraw/zinc/00/52/83/563005283.db2.gz OLMVLYUOBLUPHW-UHFFFAOYSA-N 2 1 460.670 4.623 1 0 JJAFMP Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCCC5CC[NH2+]CC5)c4)c3)cc12 ZINC000014961785 563008466 /nfs/dbraw/zinc/00/84/66/563008466.db2.gz TXQJLFJJIQTNAF-VWLOTQADSA-N 2 1 485.632 4.651 1 0 JJAFMP COc1cc2c(cc1OC)[C@@H](CCC[C@@H]1c3cc(OC)c(OC)cc3CC[N@@H+]1C)[NH+](C)CC2 ZINC000029042720 563091954 /nfs/dbraw/zinc/09/19/54/563091954.db2.gz MULXFGRQRGZGNO-DHIUTWEWSA-N 2 1 454.611 4.650 1 0 JJAFMP COc1cc2[nH+]c(N3CCCCC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC ZINC000036382101 563127951 /nfs/dbraw/zinc/12/79/51/563127951.db2.gz SRRRFZBOHFCCKT-UHFFFAOYSA-N 2 1 461.610 4.714 1 0 JJAFMP FC(F)(F)c1ccc2nc(-c3ccc(-c4cccc(C[NH2+]CCN5CC[NH2+]CC5)c4)s3)[nH]c2c1 ZINC000045189690 563175309 /nfs/dbraw/zinc/17/53/09/563175309.db2.gz PFIWKQVCLPNOJN-UHFFFAOYSA-N 2 1 485.579 4.972 1 0 JJAFMP CCc1ccc(S(=O)(=O)Nc2cccc(CC[NH+]3CCC([NH+]4CCCCC4)CC3)c2)cc1 ZINC000045230004 563181044 /nfs/dbraw/zinc/18/10/44/563181044.db2.gz VVAJWIOPHHKDFX-UHFFFAOYSA-N 2 1 455.668 4.543 1 0 JJAFMP C[N@@H+]1CCCN(c2cc[nH+]c3cc4c(cc32)N(C(=O)c2ccc(C(F)(F)F)cc2)CC4)CC1 ZINC000045230593 563181169 /nfs/dbraw/zinc/18/11/69/563181169.db2.gz CEFIVPDDXQFMRW-UHFFFAOYSA-N 2 1 454.496 4.598 1 0 JJAFMP C[N@H+]1CCCN(c2cc[nH+]c3cc4c(cc32)N(C(=O)c2ccc(C(F)(F)F)cc2)CC4)CC1 ZINC000045230593 563181171 /nfs/dbraw/zinc/18/11/71/563181171.db2.gz CEFIVPDDXQFMRW-UHFFFAOYSA-N 2 1 454.496 4.598 1 0 JJAFMP C[N@@H+]1CCCN(c2cc[nH+]c3cc4c(cc32)N(C(=O)c2ccc(Cl)c(Cl)c2)CC4)CC1 ZINC000045323519 563188878 /nfs/dbraw/zinc/18/88/78/563188878.db2.gz OLKMRHSLLWCJCE-UHFFFAOYSA-N 2 1 455.389 4.886 1 0 JJAFMP C[N@H+]1CCCN(c2cc[nH+]c3cc4c(cc32)N(C(=O)c2ccc(Cl)c(Cl)c2)CC4)CC1 ZINC000045323519 563188879 /nfs/dbraw/zinc/18/88/79/563188879.db2.gz OLKMRHSLLWCJCE-UHFFFAOYSA-N 2 1 455.389 4.886 1 0 JJAFMP CCCCN(C)C(=O)[C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N(C)CCCC)C3)cc2)C1 ZINC000013726241 562984888 /nfs/dbraw/zinc/98/48/88/562984888.db2.gz UAIZRONXXKKKNF-HNRBIFIRSA-N 2 1 498.756 4.628 1 0 JJAFMP CCCCN(C)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N(C)CCCC)C3)cc2)C1 ZINC000013726241 562984889 /nfs/dbraw/zinc/98/48/89/562984889.db2.gz UAIZRONXXKKKNF-HNRBIFIRSA-N 2 1 498.756 4.628 1 0 JJAFMP CCCCN(C)C(=O)[C@@H]1CCC[N@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N(C)CCCC)C3)cc2)C1 ZINC000013726241 562984890 /nfs/dbraw/zinc/98/48/90/562984890.db2.gz UAIZRONXXKKKNF-HNRBIFIRSA-N 2 1 498.756 4.628 1 0 JJAFMP C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCCN1c2ccccc2O[C@H](c2ccc(C(=[NH2+])NO)cc2)C1=O ZINC000013834496 563001064 /nfs/dbraw/zinc/00/10/64/563001064.db2.gz KXHZDNSGEHMLAL-OHUGHZGNSA-N 2 1 464.610 4.891 1 0 JJAFMP Clc1ccc2c(NCCC[NH+]3CCN(CCC[NH2+]CCc4ccccc4)CC3)cc[nH+]c2c1 ZINC000027643040 563048206 /nfs/dbraw/zinc/04/82/06/563048206.db2.gz PJPYSIUPJWOHFH-UHFFFAOYSA-N 3 1 466.073 4.530 1 0 JJAFMP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)NCCS5)C4)c2c1 ZINC000028817441 563079713 /nfs/dbraw/zinc/07/97/13/563079713.db2.gz COIJLVFHCBHJQD-IBGZPJMESA-N 2 1 457.603 4.594 1 0 JJAFMP O=C(N[C@H]1CC[N@H+](CCc2ccc(OC3CC[NH2+]CC3)c(Cl)c2)C1)c1ccc(Cl)c(Cl)c1 ZINC000038455754 563134592 /nfs/dbraw/zinc/13/45/92/563134592.db2.gz PVKVQRCHXFMOCH-SFHVURJKSA-N 2 1 496.866 4.824 1 0 JJAFMP O=C(N[C@H]1CC[N@@H+](CCc2ccc(OC3CC[NH2+]CC3)c(Cl)c2)C1)c1ccc(Cl)c(Cl)c1 ZINC000038455754 563134593 /nfs/dbraw/zinc/13/45/93/563134593.db2.gz PVKVQRCHXFMOCH-SFHVURJKSA-N 2 1 496.866 4.824 1 0 JJAFMP CC(C)C[NH2+]CCN1CN(c2ccccc2)C2(CC[NH+](Cc3c(Cl)cccc3Cl)CC2)C1=O ZINC000040405550 563140035 /nfs/dbraw/zinc/14/00/35/563140035.db2.gz DPRJMIDMOOVGCT-UHFFFAOYSA-N 2 1 489.491 4.880 1 0 JJAFMP O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[N@@H+](Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C1 ZINC000045227761 563180145 /nfs/dbraw/zinc/18/01/45/563180145.db2.gz VQNBUGHIAAWOPC-DEOSSOPVSA-N 2 1 471.045 4.991 1 0 JJAFMP CC[N@H+]1CCC[C@@H]2[C@@H](C[C@H]3CC[C@]4(O)[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6[NH+](C)C5)C[C@@H]4[NH2+]3)C[C@H](C)C[C@@H]21 ZINC000095918967 560054785 /nfs/dbraw/zinc/05/47/85/560054785.db2.gz UVNAIYWPELBJEE-CFJBEQHNSA-N 3 1 471.774 4.761 1 0 biogenic,in-vitro JJAFMP CC[NH+]1CCC[C@@H]2[C@@H](C[C@H]3CC[C@]4(O)[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6[N@H+](C)C5)C[C@@H]4[NH2+]3)C[C@H](C)C[C@@H]21 ZINC000095918967 560054786 /nfs/dbraw/zinc/05/47/86/560054786.db2.gz UVNAIYWPELBJEE-CFJBEQHNSA-N 3 1 471.774 4.761 1 0 biogenic,in-vitro JJAFMP CC[NH+]1CCC[C@@H]2[C@@H](C[C@H]3CC[C@]4(O)[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6[N@@H+](C)C5)C[C@@H]4[NH2+]3)C[C@H](C)C[C@@H]21 ZINC000095918967 560054788 /nfs/dbraw/zinc/05/47/88/560054788.db2.gz UVNAIYWPELBJEE-CFJBEQHNSA-N 3 1 471.774 4.761 1 0 biogenic,in-vitro JJAFMP CCc1cc(I)c2c(c1)[C@H]([NH2+]CCCNc1[nH]c3ccccc3[nH+]1)CCN2 ZINC000003927458 562930044 /nfs/dbraw/zinc/93/00/44/562930044.db2.gz PSLRCBFCLKIKOR-QGZVFWFLSA-N 2 1 475.378 4.678 1 0 JJAFMP Oc1ccc2c(c1)CC[N@@H+](Cc1ccc3c(c1)OCO3)[C@H]2c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000026655626 563032374 /nfs/dbraw/zinc/03/23/74/563032374.db2.gz GPCYFQNZUYGLEL-LJAQVGFWSA-N 2 1 472.585 4.743 1 0 JJAFMP Oc1ccc2c(c1)CC[N@H+](Cc1ccc3c(c1)OCO3)[C@H]2c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000026655626 563032375 /nfs/dbraw/zinc/03/23/75/563032375.db2.gz GPCYFQNZUYGLEL-LJAQVGFWSA-N 2 1 472.585 4.743 1 0 JJAFMP Clc1ccc2c(NCCC[NH+]3CCN(CCC[NH2+]CCCc4ccccc4)CC3)cc[nH+]c2c1 ZINC000027637265 563047824 /nfs/dbraw/zinc/04/78/24/563047824.db2.gz KOZHQEIRSSHZQZ-UHFFFAOYSA-N 3 1 480.100 4.920 1 0 JJAFMP COc1ccc(CNCCC[NH2+]CCCCCCCC[NH2+]CCC[NH2+]Cc2ccc(OC)cc2)cc1 ZINC000027652064 563048727 /nfs/dbraw/zinc/04/87/27/563048727.db2.gz DIDDNDOFOUPAED-UHFFFAOYSA-N 3 1 498.756 4.883 1 0 JJAFMP COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(c5ccccc5O)CC4)ccc32)cc1 ZINC000028818127 563080055 /nfs/dbraw/zinc/08/00/55/563080055.db2.gz JVDZRGDMEHJMLV-NDEPHWFRSA-N 2 1 487.644 4.569 1 0 JJAFMP FC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(C[NH2+]CCN5CC[NH2+]CC5)cc4)cc3)[nH]c2c1 ZINC000045322889 563188679 /nfs/dbraw/zinc/18/86/79/563188679.db2.gz ZOQFZCBTIYHYSC-UHFFFAOYSA-N 2 1 479.550 4.911 1 0 JJAFMP Cc1oc(-c2ccccc2C)nc1C[NH+]1CCC(C(=O)NCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000004034705 562931908 /nfs/dbraw/zinc/93/19/08/562931908.db2.gz MRHJNIMUABLZHR-OYRHEFFESA-N 2 1 466.670 4.655 3 0 JJAFMP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCC[N@@H+]2CCC[C@@H](C)C2)CC1 ZINC000009731733 562956828 /nfs/dbraw/zinc/95/68/28/562956828.db2.gz BIMKBNAHNNPTBJ-LJQANCHMSA-N 2 1 473.061 4.754 3 0 JJAFMP CC(C)C[NH2+]Cc1ccccc1N1CCN(C(=O)[C@@H]2C[N@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028959737 563088827 /nfs/dbraw/zinc/08/88/27/563088827.db2.gz CSAGVTFZGBVXIA-RRPNLBNLSA-N 2 1 497.127 4.858 1 0 JJAFMP Cc1cc(C[NH2+]C[C@@H]2CCC[N@H+]3CCCC[C@H]23)c(C)n1Nc1ccnc2cc(Cl)ccc21 ZINC000034894471 563117434 /nfs/dbraw/zinc/11/74/34/563117434.db2.gz IOEPQUBMVHVIKF-RXFWQSSRSA-N 2 1 452.046 4.958 1 0 JJAFMP Clc1ccc2c(NCC[NH+]3CCC(NC(c4ccccn4)c4ccccn4)CC3)cc[nH+]c2c1 ZINC000043205092 563168687 /nfs/dbraw/zinc/16/86/87/563168687.db2.gz KQZFELGIBCDJKD-UHFFFAOYSA-N 2 1 473.024 4.934 1 0 JJAFMP Cc1cc(C[N@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OCC[NH+]1CCCC1 ZINC000045210250 563179340 /nfs/dbraw/zinc/17/93/40/563179340.db2.gz HMJHZMMIZJQXQZ-NRFANRHFSA-N 2 1 476.448 4.781 1 0 JJAFMP COCC[NH+]1CCC(C[NH2+]CC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)CC1 ZINC000045229997 563181123 /nfs/dbraw/zinc/18/11/23/563181123.db2.gz AQTPKGGCHYEKGA-UHFFFAOYSA-N 2 1 498.071 4.723 1 0 JJAFMP CCC[N@@H+](CCN1CCN(c2cc[nH+]c3ccccc32)CC1)[C@@H]1CCc2c(cccc2OC)C1 ZINC000045259051 563183038 /nfs/dbraw/zinc/18/30/38/563183038.db2.gz ZLYZZQJTZBMSMX-XMMPIXPASA-N 2 1 458.650 4.635 1 0 JJAFMP O=S(=O)(Nc1cccc(CC[NH+]2CCC([NH+]3CCCCC3)CC2)c1)c1ccc(Cl)cc1 ZINC000045338643 563190905 /nfs/dbraw/zinc/19/09/05/563190905.db2.gz BROGTOOKTQMECH-UHFFFAOYSA-N 2 1 462.059 4.634 1 0 JJAFMP COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(c5ccccc5O)CC4)ccc32)cc1 ZINC000028818129 563079971 /nfs/dbraw/zinc/07/99/71/563079971.db2.gz JVDZRGDMEHJMLV-MUUNZHRXSA-N 2 1 487.644 4.569 1 0 JJAFMP CCCCN(C)C(=O)[C@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N(C)CCCC)C3)cc2)C1 ZINC000034025989 563111749 /nfs/dbraw/zinc/11/17/49/563111749.db2.gz UAIZRONXXKKKNF-NSOVKSMOSA-N 2 1 498.756 4.628 1 0 JJAFMP C[NH+](C)CCOc1ccc(-c2[nH]c3nc[nH+]c(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 ZINC000035833483 563120559 /nfs/dbraw/zinc/12/05/59/563120559.db2.gz ZCGVSDXRFDWUEC-QFIPXVFZSA-N 2 1 457.578 4.823 1 0 JJAFMP FC(F)(F)c1ccc2nc(-c3cccc(-c4ccc(C[NH2+]CCN5CC[NH2+]CC5)cc4)c3)[nH]c2c1 ZINC000045301675 563185927 /nfs/dbraw/zinc/18/59/27/563185927.db2.gz AGVZYFZBHCGWIO-UHFFFAOYSA-N 2 1 479.550 4.911 1 0 JJAFMP C[N@H+]1CC[C@@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 ZINC000045321509 563188255 /nfs/dbraw/zinc/18/82/55/563188255.db2.gz IYUHHBVNABVMMR-LEWJYISDSA-N 2 1 481.999 4.720 1 0 JJAFMP C[NH+]1CC[C@@H](Oc2ccc(C[N@@H+]3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 ZINC000045321509 563188256 /nfs/dbraw/zinc/18/82/56/563188256.db2.gz IYUHHBVNABVMMR-LEWJYISDSA-N 2 1 481.999 4.720 1 0 JJAFMP C[NH+]1CC[C@@H](Oc2ccc(C[N@H+]3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 ZINC000045321509 563188257 /nfs/dbraw/zinc/18/82/57/563188257.db2.gz IYUHHBVNABVMMR-LEWJYISDSA-N 2 1 481.999 4.720 1 0 JJAFMP O=C(Nc1ccc2c(c1)CCC2)N[C@H]1CC[N@@H+](Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C1 ZINC000045322180 563188489 /nfs/dbraw/zinc/18/84/89/563188489.db2.gz OZDUIAZVSYCGLJ-MHZLTWQESA-N 2 1 476.665 4.826 1 0 JJAFMP Cc1ccc(O)cc1Nc1cc[nH+]c2cc(-c3csc(C[NH2+]CCN4CCOCC4)n3)ccc12 ZINC000045355482 563192287 /nfs/dbraw/zinc/19/22/87/563192287.db2.gz XQVNWHOZRQBFNV-UHFFFAOYSA-N 2 1 475.618 4.538 1 0 JJAFMP [NH3+]C1CC[NH+](Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1 ZINC000028102418 563056171 /nfs/dbraw/zinc/05/61/71/563056171.db2.gz RXXJCAFIVBRMFT-UHFFFAOYSA-N 2 1 498.414 4.816 1 0 JJAFMP NC(=[NH2+])c1ccc2ccc(CN(CCC[NH+]3CCOCC3)C(=O)c3cccc4ccccc43)cc2c1 ZINC000028524841 563067291 /nfs/dbraw/zinc/06/72/91/563067291.db2.gz GHXTWARRZXHEMQ-UHFFFAOYSA-N 2 1 480.612 4.642 1 0 JJAFMP c1c[nH]c(-c2ccc(C[N@H+]3CCc4ccc(N5CCC[NH+](Cc6cccnc6)CC5)cc4CC3)cc2)n1 ZINC000045168828 563173961 /nfs/dbraw/zinc/17/39/61/563173961.db2.gz CHOWQAGBLXXCNQ-UHFFFAOYSA-N 2 1 492.671 4.785 1 0 JJAFMP c1c[nH]c(-c2ccc(C[NH+]3CCc4ccc(N5CCC[N@H+](Cc6cccnc6)CC5)cc4CC3)cc2)n1 ZINC000045168828 563173962 /nfs/dbraw/zinc/17/39/62/563173962.db2.gz CHOWQAGBLXXCNQ-UHFFFAOYSA-N 2 1 492.671 4.785 1 0 JJAFMP c1c[nH]c(-c2ccc(C[NH+]3CCc4ccc(N5CCC[N@@H+](Cc6cccnc6)CC5)cc4CC3)cc2)n1 ZINC000045168828 563173963 /nfs/dbraw/zinc/17/39/63/563173963.db2.gz CHOWQAGBLXXCNQ-UHFFFAOYSA-N 2 1 492.671 4.785 1 0 JJAFMP FC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(C[NH2+]CCN5CC[NH2+]CC5)cc4)s3)[nH]c2c1 ZINC000045227000 563179917 /nfs/dbraw/zinc/17/99/17/563179917.db2.gz XOTMRGSRMKIQAP-UHFFFAOYSA-N 2 1 485.579 4.972 1 0 JJAFMP O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000045229071 563180652 /nfs/dbraw/zinc/18/06/52/563180652.db2.gz KGEMJURLOVUMER-UHFFFAOYSA-N 3 1 496.699 4.835 1 0 JJAFMP O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(CNC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000045229071 563180653 /nfs/dbraw/zinc/18/06/53/563180653.db2.gz KGEMJURLOVUMER-UHFFFAOYSA-N 2 1 496.699 4.835 1 0 JJAFMP FC(F)(F)c1ccc2nc(-c3ccc(-c4cccc(C[NH2+]CCN5CC[NH2+]CC5)c4)cc3)[nH]c2c1 ZINC000045229175 563180677 /nfs/dbraw/zinc/18/06/77/563180677.db2.gz HZVYJBBUTXNESR-UHFFFAOYSA-N 2 1 479.550 4.911 1 0 JJAFMP CC(=O)Nc1ccc(C[N@@H+](C)C2CCN(c3cc(NC(=O)c4cccc(C)c4)cc[nH+]3)CC2)cc1 ZINC000045339075 563190932 /nfs/dbraw/zinc/19/09/32/563190932.db2.gz OVQIPEDQYHVDOZ-UHFFFAOYSA-N 2 1 471.605 4.702 1 0 JJAFMP CC(=O)Nc1ccc(C[N@H+](C)C2CCN(c3cc(NC(=O)c4cccc(C)c4)cc[nH+]3)CC2)cc1 ZINC000045339075 563190934 /nfs/dbraw/zinc/19/09/34/563190934.db2.gz OVQIPEDQYHVDOZ-UHFFFAOYSA-N 2 1 471.605 4.702 1 0 JJAFMP CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](Cc4ccc(N)[nH+]c4)C3)CC[C@@H]1[C@]([NH3+])(CCO)C2 ZINC000085543206 560071131 /nfs/dbraw/zinc/07/11/31/560071131.db2.gz HEGUIDVTXOPQAK-ZYAWZJGOSA-N 2 1 477.693 4.909 1 0 biogenic,in-vitro JJAFMP [NH3+]C1CCN(Cc2ccc(Cn3c4cc(Cl)c(Cl)cc4nc3C3CC[NH2+]CC3)cc2)CC1 ZINC000003639560 562927526 /nfs/dbraw/zinc/92/75/26/562927526.db2.gz OOLALXQKJJBFEI-UHFFFAOYSA-N 2 1 472.464 4.782 1 0 JJAFMP Cc1cccc(Cl)c1Nc1nc2ccc(NCCC[NH+]3CCOCC3)cc2n2c[nH+]cc12 ZINC000013860321 563002105 /nfs/dbraw/zinc/00/21/05/563002105.db2.gz NJEWFTNAJNXJQO-UHFFFAOYSA-N 2 1 450.974 4.722 1 0 JJAFMP Fc1ccc(C[NH2+]CCCN2CC[NH+](CCCNc3cc[nH+]c4cc(Cl)ccc34)CC2)cc1 ZINC000027642016 563048136 /nfs/dbraw/zinc/04/81/36/563048136.db2.gz MDVMJTLZYBFBPA-UHFFFAOYSA-N 3 1 470.036 4.627 1 0 JJAFMP Clc1ccc(COc2ccc(Br)cc2C[NH+]2CCC(N3CC[NH2+]CC3)CC2)cc1 ZINC000028822111 563080967 /nfs/dbraw/zinc/08/09/67/563080967.db2.gz UTGUYHARYZFXKR-UHFFFAOYSA-N 2 1 478.862 4.551 1 0 JJAFMP Oc1ccc(C[N@H+]2Cc3ccccc3OC3(CC[NH+](Cc4c[nH]c5cnccc45)CC3)C2)cc1 ZINC000045202046 563178594 /nfs/dbraw/zinc/17/85/94/563178594.db2.gz LWQVGSZRXUYLOY-UHFFFAOYSA-N 2 1 454.574 4.698 1 0 JJAFMP O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H]([NH+]1CCC([NH+]2CCCCC2)CC1)CC3 ZINC000045320159 563187971 /nfs/dbraw/zinc/18/79/71/563187971.db2.gz QACAKMZSHDZBFH-XMMPIXPASA-N 2 1 490.717 4.898 1 0 JJAFMP C[N@H+]1CC[C@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 ZINC000045321505 563188270 /nfs/dbraw/zinc/18/82/70/563188270.db2.gz IYUHHBVNABVMMR-SFTDATJTSA-N 2 1 481.999 4.720 1 0 JJAFMP C[NH+]1CC[C@H](Oc2ccc(C[N@@H+]3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 ZINC000045321505 563188271 /nfs/dbraw/zinc/18/82/71/563188271.db2.gz IYUHHBVNABVMMR-SFTDATJTSA-N 2 1 481.999 4.720 1 0 JJAFMP C[NH+]1CC[C@H](Oc2ccc(C[N@H+]3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 ZINC000045321505 563188272 /nfs/dbraw/zinc/18/82/72/563188272.db2.gz IYUHHBVNABVMMR-SFTDATJTSA-N 2 1 481.999 4.720 1 0 JJAFMP Cc1ccc(O)cc1Nc1cc[nH+]c2cc(-c3cccc(C[NH2+]CCS(C)(=O)=O)c3)ccc12 ZINC000045323697 563188914 /nfs/dbraw/zinc/18/89/14/563188914.db2.gz KIJRKJOSLHODMF-UHFFFAOYSA-N 2 1 461.587 4.794 1 0 JJAFMP CC[NH+]1CCN(CC[N@H+]2CCC3([NH+]4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058592907 563208283 /nfs/dbraw/zinc/20/82/83/563208283.db2.gz SYLPTLBCKNCSQZ-NXFCCEIPSA-N 3 1 486.748 4.894 1 0 JJAFMP CCN1CCN(CC[N@@H+]2CCC3([NH+]4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058592907 563208284 /nfs/dbraw/zinc/20/82/84/563208284.db2.gz SYLPTLBCKNCSQZ-NXFCCEIPSA-N 2 1 486.748 4.894 1 0 JJAFMP CCN1CCN(CC[N@H+]2CCC3([NH+]4CCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058592907 563208285 /nfs/dbraw/zinc/20/82/85/563208285.db2.gz SYLPTLBCKNCSQZ-NXFCCEIPSA-N 2 1 486.748 4.894 1 0 JJAFMP CCc1[nH+]c2c(ccc(OC3CCN(C(C)=[NH2+])CC3)c2N)n1Cc1ccc2ccc(C(N)=[NH2+])cc2c1 ZINC000013441132 562963277 /nfs/dbraw/zinc/96/32/77/562963277.db2.gz MGSRMRUPRLHNCT-UHFFFAOYSA-N 3 1 483.620 4.507 1 0 JJAFMP Clc1ccc2c(NCCC[NH+]3CCN(CCC[NH2+]Cc4ccsc4)CC3)cc[nH+]c2c1 ZINC000027635625 563047784 /nfs/dbraw/zinc/04/77/84/563047784.db2.gz VYQOVCYTBVMXKJ-UHFFFAOYSA-N 3 1 458.075 4.549 1 0 JJAFMP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)NCCS5)C4)c2c1 ZINC000028817442 563079719 /nfs/dbraw/zinc/07/97/19/563079719.db2.gz COIJLVFHCBHJQD-LJQANCHMSA-N 2 1 457.603 4.594 1 0 JJAFMP O=C1N(CC[NH+]2CCCC2)CN(c2ccccc2)C12CC[NH+](Cc1c(Cl)cccc1Cl)CC2 ZINC000040900035 563154610 /nfs/dbraw/zinc/15/46/10/563154610.db2.gz PAUCBEYUHQSRSV-UHFFFAOYSA-N 2 1 487.475 4.730 1 0 JJAFMP 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 ZINC000002040474 562924687 /nfs/dbraw/zinc/92/46/87/562924687.db2.gz DTGZHCFJNDAHEN-BUMWVMDLSA-N 2 1 466.622 4.640 1 0 JJAFMP c1ccc2cc(OC3COc4ccccc4C[NH2+]CCNCC[NH2+]Cc4ccccc4OC3)ccc2c1 ZINC000028106261 563056255 /nfs/dbraw/zinc/05/62/55/563056255.db2.gz SEQGHZKHGMVYNR-UHFFFAOYSA-N 2 1 497.639 4.528 1 0 JJAFMP C[NH+](C)CCOc1ccc(-c2[nH]c3nc[nH+]c(NC[C@H]4CCC[C@H]4O)c3c2-c2ccccc2)cc1 ZINC000039470908 563136792 /nfs/dbraw/zinc/13/67/92/563136792.db2.gz NZNPFJXXZSFJKB-FYYLOGMGSA-N 2 1 471.605 4.805 1 0 JJAFMP C[NH+](C)CCCOc1ccc(C[N@@H+](C)CCCNC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000040933179 563156766 /nfs/dbraw/zinc/15/67/66/563156766.db2.gz BVHMEFMIZAWJTC-UHFFFAOYSA-N 2 1 452.426 4.576 1 0 JJAFMP Cc1ccc2c(c1)[nH+]c(N(C)C)nc2NCc1ccc(NC(=O)C2CC[NH+](CC(C)C)CC2)cc1 ZINC000045245370 563181658 /nfs/dbraw/zinc/18/16/58/563181658.db2.gz GOZXIWWTPDNZDG-UHFFFAOYSA-N 2 1 474.653 4.923 1 0 JJAFMP c1cc(C2=[NH+]CCCN2)cc2[nH]c(-c3ccc(Oc4ccc(C5=[NH+]CCCN5)cc4)cc3)nc12 ZINC000045366605 563193142 /nfs/dbraw/zinc/19/31/42/563193142.db2.gz RSNKOWWMJJDWRX-UHFFFAOYSA-N 2 1 450.546 4.502 1 0 JJAFMP NC(=[NH2+])Nc1ccc(N2c3ccccc3C(C[NH+]3CCCCC3)=NN(Cc3ccccc3)C2=O)cc1 ZINC000028711864 563076550 /nfs/dbraw/zinc/07/65/50/563076550.db2.gz RMMOQEBINJBZCP-UHFFFAOYSA-N 2 1 481.604 4.956 1 0 JJAFMP CC(C)[N@@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3C[NH+]3CCCC3)CC2)C1 ZINC000028959717 563088849 /nfs/dbraw/zinc/08/88/49/563088849.db2.gz BLWVSAPRRKQRHV-RRPNLBNLSA-N 2 1 495.111 4.708 1 0 JJAFMP CC[N@H+](CCNC(=O)c1c(F)c(F)c(F)c(F)c1F)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000040864815 563150876 /nfs/dbraw/zinc/15/08/76/563150876.db2.gz NETRLLSVGQMPMO-UHFFFAOYSA-N 2 1 486.872 4.748 1 0 JJAFMP CC[N@@H+](CCNC(=O)c1c(F)c(F)c(F)c(F)c1F)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000040864815 563150878 /nfs/dbraw/zinc/15/08/78/563150878.db2.gz NETRLLSVGQMPMO-UHFFFAOYSA-N 2 1 486.872 4.748 1 0 JJAFMP CC[NH+](CC)CCN1CN(c2ccccc2)C2(CC[NH+](Cc3c(Cl)cccc3Cl)CC2)C1=O ZINC000040901512 563154824 /nfs/dbraw/zinc/15/48/24/563154824.db2.gz PBHBYYYIKRUVKK-UHFFFAOYSA-N 2 1 489.491 4.976 1 0 JJAFMP Cc1cc(C[N@H+]2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OCCC[NH+](C)C ZINC000045201734 563178310 /nfs/dbraw/zinc/17/83/10/563178310.db2.gz BMAVZXZCBRMTHQ-FQEVSTJZSA-N 2 1 464.437 4.637 1 0 JJAFMP O=S(=O)(Nc1ccc(CC[NH+]2CCC([NH+]3CCCCC3)CC2)cc1)c1ccc(Cl)cc1 ZINC000045202925 563179141 /nfs/dbraw/zinc/17/91/41/563179141.db2.gz DHLOFDUODKZGHY-UHFFFAOYSA-N 2 1 462.059 4.634 1 0 JJAFMP O=C(NCc1cc2c(cc1Cl)OCO2)c1ccc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000045229663 563180934 /nfs/dbraw/zinc/18/09/34/563180934.db2.gz OXBBJYMFYQTNQV-UHFFFAOYSA-N 2 1 492.019 4.753 1 0 JJAFMP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCC[N@@H+]2CCC[C@H](C)C2)CC1 ZINC000009731731 562956861 /nfs/dbraw/zinc/95/68/61/562956861.db2.gz BIMKBNAHNNPTBJ-IBGZPJMESA-N 2 1 473.061 4.754 3 0 JJAFMP C[NH+]1CCN(CCc2ccc(Nc3ncc(Cl)c(-c4ccc(C(C)(C)[NH3+])cc4)n3)cc2)CC1 ZINC000022449279 563017034 /nfs/dbraw/zinc/01/70/34/563017034.db2.gz YDKJOUUUDAWZQE-UHFFFAOYSA-N 2 1 465.045 4.524 1 0 JJAFMP Oc1ccc2c(c1)CC[N@@H+](Cc1ccc3c(c1)OCO3)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000026655621 563032381 /nfs/dbraw/zinc/03/23/81/563032381.db2.gz GPCYFQNZUYGLEL-GDLZYMKVSA-N 2 1 472.585 4.743 1 0 JJAFMP Oc1ccc2c(c1)CC[N@H+](Cc1ccc3c(c1)OCO3)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000026655621 563032382 /nfs/dbraw/zinc/03/23/82/563032382.db2.gz GPCYFQNZUYGLEL-GDLZYMKVSA-N 2 1 472.585 4.743 1 0 JJAFMP Clc1ccc2c(NCCC[NH+]3CCN(CCC[NH2+]CC4CCCCC4)CC3)cc[nH+]c2c1 ZINC000027638413 563047897 /nfs/dbraw/zinc/04/78/97/563047897.db2.gz UXGGOTXAZVUPLC-UHFFFAOYSA-N 3 1 458.094 4.868 1 0 JJAFMP CC[NH+](CC)Cc1ccccc1N1CCN(C(=O)[C@@H]2C[N@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028959703 563088847 /nfs/dbraw/zinc/08/88/47/563088847.db2.gz FCVPZGZBOHLZSH-RRPNLBNLSA-N 2 1 497.127 4.954 1 0 JJAFMP COc1[nH+]c(C)cc2c1-c1[nH]c3cc(N4CC[NH+](C)CC4)ccc3c1CCN2CCc1ccccc1 ZINC000043123324 563167736 /nfs/dbraw/zinc/16/77/36/563167736.db2.gz AAWMAJBBHSVQCG-UHFFFAOYSA-N 2 1 481.644 4.904 1 0 JJAFMP CCc1ccc(S(=O)(=O)Nc2ccc(CC[NH+]3CCC([NH+]4CCCCC4)CC3)cc2)cc1 ZINC000045189877 563175430 /nfs/dbraw/zinc/17/54/30/563175430.db2.gz AXWKRCMBLVBQTI-UHFFFAOYSA-N 2 1 455.668 4.543 1 0 JJAFMP CCC[N@@H+](CCN1CCN(c2cc[nH+]c3ccccc32)CC1)[C@H]1CCc2c(cccc2OC)C1 ZINC000045254521 563182445 /nfs/dbraw/zinc/18/24/45/563182445.db2.gz ZLYZZQJTZBMSMX-DEOSSOPVSA-N 2 1 458.650 4.635 1 0 JJAFMP Cc1noc(C)c1C[N@@H+]1Cc2ccccc2OC2(CC[NH+](Cc3c[nH]c4cnccc34)CC2)C1 ZINC000045302196 563186162 /nfs/dbraw/zinc/18/61/62/563186162.db2.gz OSFZGYJRURPONN-UHFFFAOYSA-N 2 1 457.578 4.597 1 0 JJAFMP