smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Clc1ccc2c(c1)nccc2NCCCN1CCN(CCC[NH+](CC2CC2)CC2CC2)CC1 ZINC000022453608 563017027 /nfs/dbraw/zinc/01/70/27/563017027.db2.gz NJVDETRDEAELLF-UHFFFAOYSA-N 1 3 470.105 4.820 1 0 JJAFHO O[C@@H](C[NH2+]Cc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022924759 563017533 /nfs/dbraw/zinc/01/75/33/563017533.db2.gz LWPSLBQTDYKNEJ-LJAQVGFWSA-N 1 3 493.642 4.645 1 0 JJAFHO C[NH2+]C[C@@H](CCN1CCC2(C[S@](=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026578806 563031121 /nfs/dbraw/zinc/03/11/21/563031121.db2.gz SGEMGJOQCPSDQL-LDLUVENISA-N 1 3 451.463 4.842 1 0 JJAFHO N[C@@H](CCCC[NH3+])C(=O)N1Cc2ccccc2[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827037 563082763 /nfs/dbraw/zinc/08/27/63/563082763.db2.gz DOUNIZVUDJWDSG-AZGAKELHSA-N 1 3 479.517 4.835 1 0 JJAFHO O=C(CNc1c2ccccc2nc2c1CCCC2)NCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000014946290 563006742 /nfs/dbraw/zinc/00/67/42/563006742.db2.gz AYESZVAJFBYQHK-UHFFFAOYSA-N 1 3 456.634 4.944 1 0 JJAFHO CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(OC)cc21 ZINC000015150944 563011371 /nfs/dbraw/zinc/01/13/71/563011371.db2.gz DTGZHCFJNDAHEN-IAUHIMIASA-N 1 3 466.622 4.640 1 0 in-vitro JJAFHO CN1CCN(CCCN(Cc2ccc3ccc(C(N)=[NH2+])cc3c2)C(=O)c2cccc3ccccc32)CC1 ZINC000028524763 563067330 /nfs/dbraw/zinc/06/73/30/563067330.db2.gz WXYPSKYUXBLDDI-UHFFFAOYSA-N 1 3 493.655 4.557 1 0 JJAFHO NCc1cnc(C2=CC[C@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650316 563073855 /nfs/dbraw/zinc/07/38/55/563073855.db2.gz IZZFEMFQNQCCFU-SFHVURJKSA-N 1 3 478.037 4.960 1 0 JJAFHO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+]C2CCNCC2)C1 ZINC000040972242 563161218 /nfs/dbraw/zinc/16/12/18/563161218.db2.gz WYDILHMXLBSZKR-CTNGQTDRSA-N 1 3 479.509 4.877 1 0 JJAFHO N=C(NO)c1cccc(OCc2cccc3c(COc4cccc(C(=[NH2+])NO)c4)cccc23)c1 ZINC000043022149 563165128 /nfs/dbraw/zinc/16/51/28/563165128.db2.gz VWELCLJTVPWKPM-UHFFFAOYSA-N 1 3 456.502 4.606 1 0 JJAFHO CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000008034931 562938750 /nfs/dbraw/zinc/93/87/50/562938750.db2.gz AUVVAXYIELKVAI-UQRMEHQUSA-N 1 3 480.649 4.943 1 0 in-vitro JJAFHO Fc1ccc([C@H](CN2CCN(CCCCc3cccc4ccccc43)CC2)N2CC[NH2+]CC2)cc1 ZINC000028646144 563073376 /nfs/dbraw/zinc/07/33/76/563073376.db2.gz JEBZCEJQMHNUBU-PMERELPUSA-N 1 3 474.668 4.566 1 0 JJAFHO COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CC[N@H+]1C)N(C)CC2 ZINC000029043234 563091967 /nfs/dbraw/zinc/09/19/67/563091967.db2.gz MULXFGRQRGZGNO-GOTSBHOMSA-N 1 3 454.611 4.650 1 0 JJAFHO COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CC[N@@H+]1C)N(C)CC2 ZINC000029043234 563091968 /nfs/dbraw/zinc/09/19/68/563091968.db2.gz MULXFGRQRGZGNO-GOTSBHOMSA-N 1 3 454.611 4.650 1 0 JJAFHO CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000008035247 562938737 /nfs/dbraw/zinc/93/87/37/562938737.db2.gz AUVVAXYIELKVAI-KWACHACRSA-N 1 3 480.649 4.943 1 0 biogenic,in-vitro JJAFHO C[C@@H]1CCC[C@H](C)[N@H+]1CCCCCN1c2ccccc2O[C@H](c2cccc(C(=N)NO)c2)C1=O ZINC000013834502 563001049 /nfs/dbraw/zinc/00/10/49/563001049.db2.gz GBNBQTSYMGOUTA-OHUGHZGNSA-N 1 3 464.610 4.891 1 0 JJAFHO C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCCN1c2ccccc2O[C@H](c2cccc(C(=N)NO)c2)C1=O ZINC000013834502 563001051 /nfs/dbraw/zinc/00/10/51/563001051.db2.gz GBNBQTSYMGOUTA-OHUGHZGNSA-N 1 3 464.610 4.891 1 0 JJAFHO C[NH2+]C[C@@H](CCN1CCC2(C[S@@](=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000026578805 563031072 /nfs/dbraw/zinc/03/10/72/563031072.db2.gz SGEMGJOQCPSDQL-LBEKAKSKSA-N 1 3 451.463 4.842 1 0 JJAFHO C[NH+](CCn1c(N)nc2cc(Cl)c(Cl)cc21)CCn1c(N)nc2cc(Cl)c(Cl)cc21 ZINC000029404177 563102713 /nfs/dbraw/zinc/10/27/13/563102713.db2.gz AFUVRMNIAGNYIB-UHFFFAOYSA-N 1 3 487.222 4.796 1 0 JJAFHO O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[NH+]3CCCCC3)ccc1-2 ZINC000013557226 562973970 /nfs/dbraw/zinc/97/39/70/562973970.db2.gz LJBYBNLKTJQOOD-UHFFFAOYSA-N 1 3 488.632 4.527 1 0 JJAFHO N[C@@H](CCCC[NH3+])C(=O)N1Cc2ccccc2[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827036 563082744 /nfs/dbraw/zinc/08/27/44/563082744.db2.gz DOUNIZVUDJWDSG-AHWVRZQESA-N 1 3 479.517 4.835 1 0 JJAFHO COc1cc2c(cc1OC)[C@@H](CCC[C@@H]1c3cc(OC)c(OC)cc3CC[N@H+]1C)N(C)CC2 ZINC000029042720 563091958 /nfs/dbraw/zinc/09/19/58/563091958.db2.gz MULXFGRQRGZGNO-DHIUTWEWSA-N 1 3 454.611 4.650 1 0 JJAFHO COc1cc2c(cc1OC)[C@@H](CCC[C@@H]1c3cc(OC)c(OC)cc3CC[N@@H+]1C)N(C)CC2 ZINC000029042720 563091959 /nfs/dbraw/zinc/09/19/59/563091959.db2.gz MULXFGRQRGZGNO-DHIUTWEWSA-N 1 3 454.611 4.650 1 0 JJAFHO O=C(NCCN1CCCCC1)c1ccc(OC2CC[NH+](CC3CCCCC3)CC2)c(Cl)c1 ZINC000045291380 563185072 /nfs/dbraw/zinc/18/50/72/563185072.db2.gz NGZWCUIMKYQWJX-UHFFFAOYSA-N 1 3 462.078 4.979 1 0 JJAFHO Oc1ccc(-c2nc3c(cccc3N3CCN(Cc4ccccc4)CC3)n2C2CC[NH2+]CC2)cc1 ZINC000045302686 563186727 /nfs/dbraw/zinc/18/67/27/563186727.db2.gz MORDGMIKUOLFER-UHFFFAOYSA-N 1 3 467.617 4.656 1 0 JJAFHO Cc1cnc(SCCN(C)C)nc1-c1ccc(-c2nc(SCC[NH+](C)C)ncc2C)s1 ZINC000001614123 562921592 /nfs/dbraw/zinc/92/15/92/562921592.db2.gz IVXSFLLHQDZPEH-UHFFFAOYSA-N 1 3 474.725 4.586 1 0 JJAFHO C[C@@H]1CCC[C@H](C)[N@H+]1CCCCCN1c2ccccc2O[C@H](c2ccc(C(=N)NO)cc2)C1=O ZINC000013834496 563001067 /nfs/dbraw/zinc/00/10/67/563001067.db2.gz KXHZDNSGEHMLAL-OHUGHZGNSA-N 1 3 464.610 4.891 1 0 JJAFHO C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCCN1c2ccccc2O[C@H](c2ccc(C(=N)NO)cc2)C1=O ZINC000013834496 563001068 /nfs/dbraw/zinc/00/10/68/563001068.db2.gz KXHZDNSGEHMLAL-OHUGHZGNSA-N 1 3 464.610 4.891 1 0 JJAFHO Clc1ccc2c(c1)nccc2NCCCN1CCN(CCC[NH2+]CCc2ccccc2)CC1 ZINC000027643040 563048207 /nfs/dbraw/zinc/04/82/07/563048207.db2.gz PJPYSIUPJWOHFH-UHFFFAOYSA-N 1 3 466.073 4.530 1 0 JJAFHO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCC(N6CCCCC6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000040957490 563161104 /nfs/dbraw/zinc/16/11/04/563161104.db2.gz CHMIHPTVNCHSGX-VZCLVPMLSA-N 1 3 458.731 4.680 1 0 JJAFHO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCC([NH+]6CCCCC6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000040957490 563161106 /nfs/dbraw/zinc/16/11/06/563161106.db2.gz CHMIHPTVNCHSGX-VZCLVPMLSA-N 1 3 458.731 4.680 1 0 JJAFHO CC(=O)O[C@H]1[C@@H](N2CCN(C)CC2)C[C@H]2[C@@H]3CC=C4C[C@@H]([NH+]5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000022859383 563017224 /nfs/dbraw/zinc/01/72/24/563017224.db2.gz FWYIUNGXODKFCU-HYAUSYAKSA-N 1 3 483.741 4.571 1 0 JJAFHO Clc1ccc2c(c1)nccc2NCCCN1CCN(CCC[NH2+]CCCc2ccccc2)CC1 ZINC000027637265 563047825 /nfs/dbraw/zinc/04/78/25/563047825.db2.gz KOZHQEIRSSHZQZ-UHFFFAOYSA-N 1 3 480.100 4.920 1 0 JJAFHO CN1CCN([C@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccccc2)CC1 ZINC000028646183 563073304 /nfs/dbraw/zinc/07/33/04/563073304.db2.gz PPOPMJMQVHENPH-WJOKGBTCSA-N 1 3 470.705 4.769 1 0 JJAFHO CCN(CC)Cc1cc(Nc2nc3ccccc3c(NCC[NH+](CC)CC)n2)ccc1OC ZINC000029207338 563098477 /nfs/dbraw/zinc/09/84/77/563098477.db2.gz JJOFXAMTVAENCE-UHFFFAOYSA-N 1 3 450.631 4.978 1 0 JJAFHO C[NH+]1CCC(N(Cc2ccc(N3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)nc2)C2CC2)CC1 ZINC000045168398 563173698 /nfs/dbraw/zinc/17/36/98/563173698.db2.gz JECANNGFEFOKEE-UHFFFAOYSA-N 1 3 493.099 4.597 1 0 JJAFHO O[C@H](C[NH2+]Cc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022924763 563017502 /nfs/dbraw/zinc/01/75/02/563017502.db2.gz LWPSLBQTDYKNEJ-GDLZYMKVSA-N 1 3 493.642 4.645 1 0 JJAFHO CN1CCN([C@@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccccc2)CC1 ZINC000028646180 563073400 /nfs/dbraw/zinc/07/34/00/563073400.db2.gz PPOPMJMQVHENPH-HKBQPEDESA-N 1 3 470.705 4.769 1 0 JJAFHO Cc1cc(CNC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c(C)n1Nc1ccnc2cc(Cl)ccc21 ZINC000034894471 563117441 /nfs/dbraw/zinc/11/74/41/563117441.db2.gz IOEPQUBMVHVIKF-RXFWQSSRSA-N 1 3 452.046 4.958 1 0 JJAFHO Cc1cc(CNC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c(C)n1Nc1ccnc2cc(Cl)ccc21 ZINC000034894471 563117443 /nfs/dbraw/zinc/11/74/43/563117443.db2.gz IOEPQUBMVHVIKF-RXFWQSSRSA-N 1 3 452.046 4.958 1 0 JJAFHO CCC[N@H+](CCN1CCN(c2ccnc3ccccc32)CC1)[C@@H]1CCc2c(cccc2OC)C1 ZINC000045259051 563183039 /nfs/dbraw/zinc/18/30/39/563183039.db2.gz ZLYZZQJTZBMSMX-XMMPIXPASA-N 1 3 458.650 4.635 1 0 JJAFHO CCC[N@@H+](CCN1CCN(c2ccnc3ccccc32)CC1)[C@@H]1CCc2c(cccc2OC)C1 ZINC000045259051 563183040 /nfs/dbraw/zinc/18/30/40/563183040.db2.gz ZLYZZQJTZBMSMX-XMMPIXPASA-N 1 3 458.650 4.635 1 0 JJAFHO CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)C[NH+]2CCCCC2)cn1 ZINC000038270222 563133747 /nfs/dbraw/zinc/13/37/47/563133747.db2.gz NNLOMIQJKYIBQF-URXFXBBRSA-N 1 3 487.639 4.637 1 0 JJAFHO C[N@@H+]1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 ZINC000045321509 563188258 /nfs/dbraw/zinc/18/82/58/563188258.db2.gz IYUHHBVNABVMMR-LEWJYISDSA-N 1 3 481.999 4.720 1 0 JJAFHO C[N@H+]1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 ZINC000045321509 563188259 /nfs/dbraw/zinc/18/82/59/563188259.db2.gz IYUHHBVNABVMMR-LEWJYISDSA-N 1 3 481.999 4.720 1 0 JJAFHO c1c[nH]c(-c2ccc(C[N@H+]3CCc4ccc(N5CCCN(Cc6cccnc6)CC5)cc4CC3)cc2)n1 ZINC000045168828 563173968 /nfs/dbraw/zinc/17/39/68/563173968.db2.gz CHOWQAGBLXXCNQ-UHFFFAOYSA-N 1 3 492.671 4.785 1 0 JJAFHO c1c[nH]c(-c2ccc(C[N@@H+]3CCc4ccc(N5CCCN(Cc6cccnc6)CC5)cc4CC3)cc2)n1 ZINC000045168828 563173969 /nfs/dbraw/zinc/17/39/69/563173969.db2.gz CHOWQAGBLXXCNQ-UHFFFAOYSA-N 1 3 492.671 4.785 1 0 JJAFHO Fc1ccc(C[NH2+]CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc43)CC2)cc1 ZINC000027642016 563048137 /nfs/dbraw/zinc/04/81/37/563048137.db2.gz MDVMJTLZYBFBPA-UHFFFAOYSA-N 1 3 470.036 4.627 1 0 JJAFHO Cn1nc(-c2cccc(CN[C@H]3CCc4ccccc43)c2)c2cnc(NCCC[NH+]3CCCC3)nc21 ZINC000045196142 563177811 /nfs/dbraw/zinc/17/78/11/563177811.db2.gz KLJILWWWLKFGSG-SANMLTNESA-N 1 3 481.648 4.705 1 0 JJAFHO Cn1nc(-c2cccc(CN[C@@H]3CCc4ccccc43)c2)c2cnc(NCCC[NH+]3CCCC3)nc21 ZINC000045196139 563177829 /nfs/dbraw/zinc/17/78/29/563177829.db2.gz KLJILWWWLKFGSG-AREMUKBSSA-N 1 3 481.648 4.705 1 0 JJAFHO C[N@@H+]1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 ZINC000045321505 563188273 /nfs/dbraw/zinc/18/82/73/563188273.db2.gz IYUHHBVNABVMMR-SFTDATJTSA-N 1 3 481.999 4.720 1 0 JJAFHO C[N@H+]1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(F)c4)C3)c3ccccc23)C1 ZINC000045321505 563188274 /nfs/dbraw/zinc/18/82/74/563188274.db2.gz IYUHHBVNABVMMR-SFTDATJTSA-N 1 3 481.999 4.720 1 0 JJAFHO Clc1ccc2c(c1)nccc2NCCCN1CCN(CCC[NH2+]Cc2ccsc2)CC1 ZINC000027635625 563047785 /nfs/dbraw/zinc/04/77/85/563047785.db2.gz VYQOVCYTBVMXKJ-UHFFFAOYSA-N 1 3 458.075 4.549 1 0 JJAFHO CN(C)CCOc1ccc(-c2cncc(-c3cc4cc(O)ccc4n3CCC[NH+](C)C)c2)cc1 ZINC000040380177 563137464 /nfs/dbraw/zinc/13/74/64/563137464.db2.gz WHXCXVCUMWLJTQ-UHFFFAOYSA-N 1 3 458.606 4.968 1 0 JJAFHO CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(OC)cc21 ZINC000002040474 562924689 /nfs/dbraw/zinc/92/46/89/562924689.db2.gz DTGZHCFJNDAHEN-BUMWVMDLSA-N 1 3 466.622 4.640 1 0 JJAFHO Cc1cc(N)c2cc(NC(=O)CCCCC(=O)Nc3ccc4[nH+]c(C)cc(N)c4c3)ccc2n1 ZINC000013448032 562964479 /nfs/dbraw/zinc/96/44/79/562964479.db2.gz OYOBXWLKVCUSDI-UHFFFAOYSA-N 1 3 456.550 4.702 1 0 JJAFHO C[NH+](C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000040420725 563141451 /nfs/dbraw/zinc/14/14/51/563141451.db2.gz AXLDTHFWOBTJAN-UHFFFAOYSA-N 1 3 464.437 4.718 1 0 JJAFHO CN(CCCNC(=O)c1ccc(Cl)c(Cl)c1)Cc1ccc(OCCC[NH+](C)C)cc1 ZINC000040933179 563156768 /nfs/dbraw/zinc/15/67/68/563156768.db2.gz BVHMEFMIZAWJTC-UHFFFAOYSA-N 1 3 452.426 4.576 1 0 JJAFHO Cn1nc(-c2ccc(CN[C@H]3CCc4ccccc43)cc2)c2cnc(NCCC[NH+]3CCCC3)nc21 ZINC000045202730 563179012 /nfs/dbraw/zinc/17/90/12/563179012.db2.gz QZAUDKAKDKJJFO-SANMLTNESA-N 1 3 481.648 4.705 1 0 JJAFHO Cc1cc(N(CCN2CCCCC2)CC[NH+]2CCCCC2)nc(Nc2ccc(Cl)cc2)n1 ZINC000045228068 563180265 /nfs/dbraw/zinc/18/02/65/563180265.db2.gz QNPPBQZMPBMPAN-UHFFFAOYSA-N 1 3 457.066 4.960 1 0 JJAFHO C[C@]12C[C@@H]3C=C[C@H]1[C@H](O)[C@]14C=C[C@@H]5C[C@]1(C[C@]41CCC[C@@H]1[C@@H]5NCC[NH2+]C1CCCCC1)[C@@](O)(C3)C2 ZINC000085547520 560072323 /nfs/dbraw/zinc/07/23/23/560072323.db2.gz YCVUXZLAQBBJDL-JKNBFTPMSA-N 1 3 492.748 4.718 1 0 biogenic,in-vitro JJAFHO CN1CCN(CCc2ccc(Nc3ncc(Cl)c(-c4ccc(C(C)(C)[NH3+])cc4)n3)cc2)CC1 ZINC000022449279 563017035 /nfs/dbraw/zinc/01/70/35/563017035.db2.gz YDKJOUUUDAWZQE-UHFFFAOYSA-N 1 3 465.045 4.524 1 0 JJAFHO Clc1ccc2c(c1)nccc2NCCCN1CCN(CCC[NH2+]CC2CCCCC2)CC1 ZINC000027638413 563047898 /nfs/dbraw/zinc/04/78/98/563047898.db2.gz UXGGOTXAZVUPLC-UHFFFAOYSA-N 1 3 458.094 4.868 1 0 JJAFHO Fc1ccc([C@@H](CN2CCN(CCCCc3cccc4ccccc43)CC2)N2CC[NH2+]CC2)cc1 ZINC000028646142 563073323 /nfs/dbraw/zinc/07/33/23/563073323.db2.gz JEBZCEJQMHNUBU-SSEXGKCCSA-N 1 3 474.668 4.566 1 0 JJAFHO NCc1cnc(C2=CC[C@@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650312 563073820 /nfs/dbraw/zinc/07/38/20/563073820.db2.gz IZZFEMFQNQCCFU-GOSISDBHSA-N 1 3 478.037 4.960 1 0 JJAFHO Oc1ccc(CCCNc2nc(NCc3cccc4ccccc43)nc(NC3CC[NH2+]CC3)n2)cc1 ZINC000045168171 563173504 /nfs/dbraw/zinc/17/35/04/563173504.db2.gz CYGXGLMJDPQROB-UHFFFAOYSA-N 1 3 483.620 4.551 1 0 JJAFHO Cn1nc(-c2ccc(CN[C@@H]3CCc4ccccc43)cc2)c2cnc(NCCC[NH+]3CCCC3)nc21 ZINC000045202729 563178946 /nfs/dbraw/zinc/17/89/46/563178946.db2.gz QZAUDKAKDKJJFO-AREMUKBSSA-N 1 3 481.648 4.705 1 0 JJAFHO CCC[N@H+](CCN1CCN(c2ccnc3ccccc32)CC1)[C@H]1CCc2c(cccc2OC)C1 ZINC000045254521 563182447 /nfs/dbraw/zinc/18/24/47/563182447.db2.gz ZLYZZQJTZBMSMX-DEOSSOPVSA-N 1 3 458.650 4.635 1 0 JJAFHO CCC[N@@H+](CCN1CCN(c2ccnc3ccccc32)CC1)[C@H]1CCc2c(cccc2OC)C1 ZINC000045254521 563182449 /nfs/dbraw/zinc/18/24/49/563182449.db2.gz ZLYZZQJTZBMSMX-DEOSSOPVSA-N 1 3 458.650 4.635 1 0 JJAFHO