smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1nc(-c2cccc(CN[C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NCCC[NH+]3CCCC3)nc21 ZINC000045210119 563179225 /nfs/dbraw/zinc/17/92/25/563179225.db2.gz XBPSQTPLLIVDEH-AREMUKBSSA-N 1 3 497.647 4.411 1 0 JIAFHO CNCc1c(NC(=O)OC[C@@H](Oc2cccc3sc(C(N)=[NH2+])cc32)c2ccccc2)c(C)nn1C ZINC000045371225 563193776 /nfs/dbraw/zinc/19/37/76/563193776.db2.gz MGOLGCRWUARCLB-HXUWFJFHSA-N 1 3 492.605 4.315 1 0 JIAFHO CN(C)C[C@H]1CCC[N@H+](CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1 ZINC000013975056 563004829 /nfs/dbraw/zinc/00/48/29/563004829.db2.gz VXURXFPUZVZOQH-HSZRJFAPSA-N 1 3 469.633 4.494 1 0 JIAFHO CN(C)C[C@H]1CCC[N@@H+](CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1 ZINC000013975056 563004831 /nfs/dbraw/zinc/00/48/31/563004831.db2.gz VXURXFPUZVZOQH-HSZRJFAPSA-N 1 3 469.633 4.494 1 0 JIAFHO CN1CCN([C@@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccc(N)cc2)CC1 ZINC000028646246 563073367 /nfs/dbraw/zinc/07/33/67/563073367.db2.gz RKFYMGYINDCBFS-HKBQPEDESA-N 1 3 485.720 4.351 1 0 JIAFHO COc1cccc(N2CCN(CCCCCC[NH+]3CCN(c4cccc(OC)c4)CC3)CC2)c1 ZINC000035833901 563120638 /nfs/dbraw/zinc/12/06/38/563120638.db2.gz IMWNCWRNMUKPGO-UHFFFAOYSA-N 1 3 466.670 4.208 1 0 in-vivo JIAFHO C[NH+]1CCC(COc2ccc(CN3CCC(NC(=O)c4cccc(Cl)c4)CC3)cc2)CC1 ZINC000045334974 563189748 /nfs/dbraw/zinc/18/97/48/563189748.db2.gz CZTDAYOWLQTIIV-UHFFFAOYSA-N 1 3 456.030 4.455 1 0 JIAFHO COc1ccc(CNC2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)c(C)c1 ZINC000045201694 563178280 /nfs/dbraw/zinc/17/82/80/563178280.db2.gz MOFXRIYSMVALNZ-UHFFFAOYSA-N 1 3 493.673 4.333 1 0 JIAFHO COc1ccc2nccc(N3CCC(CC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 ZINC000006716188 562938086 /nfs/dbraw/zinc/93/80/86/562938086.db2.gz KYBASDYBIIUWKS-UHFFFAOYSA-N 1 3 463.607 4.079 1 0 JIAFHO CC(=O)Nc1ccc(CCN(C)C2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802488 562994445 /nfs/dbraw/zinc/99/44/45/562994445.db2.gz AYAPTOSOXFKYOK-UHFFFAOYSA-N 1 3 499.663 4.279 1 0 JIAFHO COC[C@H]([NH2+]C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802542 562994542 /nfs/dbraw/zinc/99/45/42/562994542.db2.gz ORVWUZVNKPDYHT-MHZLTWQESA-N 1 3 458.610 4.123 1 0 JIAFHO Cn1nc(-c2ccc(CN[C@@H]3CCc4ccc(O)cc43)cc2)c2cnc(NCCC[NH+]3CCCC3)nc21 ZINC000045200994 563177927 /nfs/dbraw/zinc/17/79/27/563177927.db2.gz KMAAYVDTQGBSLZ-AREMUKBSSA-N 1 3 497.647 4.411 1 0 JIAFHO O=C(N[C@H]1CCN(CCc2ccc(OC3CC[NH2+]CC3)cc2)C1)c1ccc(Cl)c(Cl)c1 ZINC000034310736 563113010 /nfs/dbraw/zinc/11/30/10/563113010.db2.gz DPNJNFFAQJQRRQ-IBGZPJMESA-N 1 3 462.421 4.171 1 0 JIAFHO COc1cccc(-c2nc3c(cccc3N3CCN(c4ccncc4)CC3)n2C[C@@H]2CCCCC[NH2+]2)n1 ZINC000045202241 563178561 /nfs/dbraw/zinc/17/85/61/563178561.db2.gz IPHDAEWYJSCZNK-QFIPXVFZSA-N 1 3 497.647 4.361 1 0 JIAFHO C[NH+](C)C12C[C@@H](c3ccccc3)C([C@H](c3ccccc3)C1)[C@@H](OC(=O)CCN1CCC(O)CC1)C2 ZINC000059275643 563208996 /nfs/dbraw/zinc/20/89/96/563208996.db2.gz BSRAWBYCTCKUOT-JQUSUITLSA-N 1 3 476.661 4.427 1 0 JIAFHO C[NH+](C)C12C[C@@H](OC(=O)CCN3CCC(O)CC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 ZINC000040918738 563156358 /nfs/dbraw/zinc/15/63/58/563156358.db2.gz BSRAWBYCTCKUOT-FEVPWDCHSA-N 1 3 476.661 4.427 1 0 JIAFHO COc1ccc(CNC2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000045189289 563175210 /nfs/dbraw/zinc/17/52/10/563175210.db2.gz RLKHVICSHVJIPF-UHFFFAOYSA-N 1 3 479.646 4.025 1 0 JIAFHO CC[NH+](CC)CCNc1nc(NCCNc2ccnc3cc(Cl)ccc32)nc(N2CCCCC2)n1 ZINC000045339759 563191275 /nfs/dbraw/zinc/19/12/75/563191275.db2.gz IYYJPMNCFVVAGH-UHFFFAOYSA-N 1 3 498.079 4.341 1 0 JIAFHO CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)[NH2+]C[C@H]1Cc2ccc(O)cc2CN1 ZINC000022930272 563018095 /nfs/dbraw/zinc/01/80/95/563018095.db2.gz LJPJZWBRUZUDAA-BZPPDAAYSA-N 1 3 451.655 4.026 1 0 JIAFHO Cc1ccccc1OCCCN1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C(C)C)CC2)CC1 ZINC000045196164 563177873 /nfs/dbraw/zinc/17/78/73/563177873.db2.gz SXQCFXPSVNLYLD-MUUNZHRXSA-N 1 3 482.688 4.288 1 0 JIAFHO CNCc1c(NC(=O)OC[C@H](Oc2cccc3sc(C(N)=[NH2+])cc32)c2ccccc2)c(C)nn1C ZINC000045371219 563193786 /nfs/dbraw/zinc/19/37/86/563193786.db2.gz MGOLGCRWUARCLB-FQEVSTJZSA-N 1 3 492.605 4.315 1 0 JIAFHO Cc1ccccc1OCCCN1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C(C)C)CC2)CC1 ZINC000045196161 563177838 /nfs/dbraw/zinc/17/78/38/563177838.db2.gz SXQCFXPSVNLYLD-NDEPHWFRSA-N 1 3 482.688 4.288 1 0 JIAFHO N[C@@H](CCCC[NH3+])C(=O)Nc1cccc(-c2ccc(NC(=O)Nc3nc4ccccc4s3)nc2)c1 ZINC000033504595 563110711 /nfs/dbraw/zinc/11/07/11/563110711.db2.gz TWSPGUBATYACRD-IBGZPJMESA-N 1 3 489.605 4.397 1 0 JIAFHO C[N@@H+]1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 ZINC000045168801 563173943 /nfs/dbraw/zinc/17/39/43/563173943.db2.gz YTFHBFKCVFDSSX-LEWJYISDSA-N 1 3 465.544 4.205 1 0 JIAFHO C[N@H+]1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 ZINC000045168801 563173944 /nfs/dbraw/zinc/17/39/44/563173944.db2.gz YTFHBFKCVFDSSX-LEWJYISDSA-N 1 3 465.544 4.205 1 0 JIAFHO CN(C)C[C@@H]1CCC[N@H+](CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1 ZINC000003819303 562929165 /nfs/dbraw/zinc/92/91/65/562929165.db2.gz VXURXFPUZVZOQH-QHCPKHFHSA-N 1 3 469.633 4.494 1 0 JIAFHO CN(C)C[C@@H]1CCC[N@@H+](CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1 ZINC000003819303 562929167 /nfs/dbraw/zinc/92/91/67/562929167.db2.gz VXURXFPUZVZOQH-QHCPKHFHSA-N 1 3 469.633 4.494 1 0 JIAFHO C[N@@H+]1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 ZINC000045167247 563173046 /nfs/dbraw/zinc/17/30/46/563173046.db2.gz SURAICZFJDXVBZ-GOTSBHOMSA-N 1 3 465.544 4.205 1 0 JIAFHO C[N@H+]1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 ZINC000045167247 563173047 /nfs/dbraw/zinc/17/30/47/563173047.db2.gz SURAICZFJDXVBZ-GOTSBHOMSA-N 1 3 465.544 4.205 1 0 JIAFHO Cn1nc(-c2ccc(CN[C@H]3CCc4ccccc43)cc2)c2cnc(NCC[NH+]3CCCC3)nc21 ZINC000045302399 563186417 /nfs/dbraw/zinc/18/64/17/563186417.db2.gz RZKJYBRWPSTGHW-VWLOTQADSA-N 1 3 467.621 4.315 1 0 JIAFHO N[C@@H](CC(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1)c1ccc(Cl)cc1 ZINC000028396589 563063901 /nfs/dbraw/zinc/06/39/01/563063901.db2.gz YTRCBADLIIXIPE-DEOSSOPVSA-N 1 3 483.081 4.473 1 0 JIAFHO CC(C)[N@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3CN(C)C)CC2)C1 ZINC000028959698 563088862 /nfs/dbraw/zinc/08/88/62/563088862.db2.gz QGFKHRZNGAUKOW-LOSJGSFVSA-N 1 3 469.073 4.174 1 0 JIAFHO CC(C)[N@@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3CN(C)C)CC2)C1 ZINC000028959698 563088864 /nfs/dbraw/zinc/08/88/64/563088864.db2.gz QGFKHRZNGAUKOW-LOSJGSFVSA-N 1 3 469.073 4.174 1 0 JIAFHO [NH3+][C@@H](CC(=O)NC1(Cc2ccccc2)CCN(Cc2ccccc2)CC1)Cc1ccccc1F ZINC000040394387 563138715 /nfs/dbraw/zinc/13/87/15/563138715.db2.gz NTDATDSIMCFNCT-AREMUKBSSA-N 1 3 459.609 4.479 1 0 JIAFHO [NH3+]C1CCN(c2nc(NCCc3ccc(O)cc3)nc(NCc3ccccc3-c3ccccc3)n2)CC1 ZINC000045192184 563176187 /nfs/dbraw/zinc/17/61/87/563176187.db2.gz BJZTXGKCQXZQLJ-UHFFFAOYSA-N 1 3 495.631 4.438 1 0 JIAFHO CN1C(=O)OC[C@@H]1Cc1ccc2[nH]cc(CCN3CC[C@@H](C[N@H+](C)Cc4ccccc4)C3)c2c1 ZINC000013794120 562992854 /nfs/dbraw/zinc/99/28/54/562992854.db2.gz BDAPYHMNZXWDPN-ZCYQVOJMSA-N 1 3 460.622 4.157 1 0 JIAFHO CN1C(=O)OC[C@@H]1Cc1ccc2[nH]cc(CCN3CC[C@@H](C[N@@H+](C)Cc4ccccc4)C3)c2c1 ZINC000013794120 562992855 /nfs/dbraw/zinc/99/28/55/562992855.db2.gz BDAPYHMNZXWDPN-ZCYQVOJMSA-N 1 3 460.622 4.157 1 0 JIAFHO COc1ccc(Br)cc1-c1ncc(CNC[C@@H]2CC[N@H+](Cc3ccccc3)C2)[nH]1 ZINC000026170182 563023333 /nfs/dbraw/zinc/02/33/33/563023333.db2.gz XWPFAYFZWMVJSL-SFHVURJKSA-N 1 3 455.400 4.460 1 0 JIAFHO COc1ccc(Br)cc1-c1ncc(CNC[C@@H]2CC[N@@H+](Cc3ccccc3)C2)[nH]1 ZINC000026170182 563023334 /nfs/dbraw/zinc/02/33/34/563023334.db2.gz XWPFAYFZWMVJSL-SFHVURJKSA-N 1 3 455.400 4.460 1 0 JIAFHO C[N@@H+]1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 ZINC000045167249 563173066 /nfs/dbraw/zinc/17/30/66/563173066.db2.gz SURAICZFJDXVBZ-XZOQPEGZSA-N 1 3 465.544 4.205 1 0 JIAFHO C[N@H+]1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4cc(F)cc(F)c4)C3)c3ccccc23)C1 ZINC000045167249 563173067 /nfs/dbraw/zinc/17/30/67/563173067.db2.gz SURAICZFJDXVBZ-XZOQPEGZSA-N 1 3 465.544 4.205 1 0 JIAFHO Cn1nc(-c2ccc(CN[C@@H]3CCc4ccccc43)cc2)c2cnc(NCC[NH+]3CCCC3)nc21 ZINC000045302398 563186428 /nfs/dbraw/zinc/18/64/28/563186428.db2.gz RZKJYBRWPSTGHW-RUZDIDTESA-N 1 3 467.621 4.315 1 0 JIAFHO COc1ccc(C[NH2+]CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc43)CC2)cc1 ZINC000027645516 563048308 /nfs/dbraw/zinc/04/83/08/563048308.db2.gz RTYBEMRAXWNHLF-UHFFFAOYSA-N 1 3 482.072 4.496 1 0 JIAFHO C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C)c4)ccc3F)c2)CC[NH2+]1 ZINC000040954497 563160541 /nfs/dbraw/zinc/16/05/41/563160541.db2.gz PXKKBPAWILJYFB-NRFANRHFSA-N 1 3 474.624 4.278 1 0 JIAFHO COc1ccc(CNC2CC[NH+](C)CC2)cc1-c1cccc(S(=O)(=O)NCc2ccccc2)c1 ZINC000045193784 563176764 /nfs/dbraw/zinc/17/67/64/563176764.db2.gz FVYRLJBZCMSMDN-UHFFFAOYSA-N 1 3 479.646 4.025 1 0 JIAFHO COc1cccc(-c2nc3c(cccc3N3CCN(c4ccncc4)CC3)n2C[C@H]2CCCCC[NH2+]2)n1 ZINC000045202243 563178615 /nfs/dbraw/zinc/17/86/15/563178615.db2.gz IPHDAEWYJSCZNK-JOCHJYFZSA-N 1 3 497.647 4.361 1 0 JIAFHO CC(C)[NH+]1CCN([C@H](CN2CCN(CCCOc3cccc(F)c3)CC2)c2ccc(F)cc2)CC1 ZINC000045201172 563178067 /nfs/dbraw/zinc/17/80/67/563178067.db2.gz WTYIYMUVRJLCSY-MUUNZHRXSA-N 1 3 486.651 4.119 1 0 JIAFHO CN1CCN([C@H](CN2CC[NH+](CCCCc3cccc4ccccc43)CC2)c2ccc(N)cc2)CC1 ZINC000028646249 563073336 /nfs/dbraw/zinc/07/33/36/563073336.db2.gz RKFYMGYINDCBFS-WJOKGBTCSA-N 1 3 485.720 4.351 1 0 JIAFHO [NH3+]CC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028903034 563086347 /nfs/dbraw/zinc/08/63/47/563086347.db2.gz PHYKCHVITBAQIF-UHFFFAOYSA-N 1 3 484.583 4.181 1 0 JIAFHO COc1cc2c(cc1OCCCC(C)C)nc(N1CCCN(C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058568979 563207524 /nfs/dbraw/zinc/20/75/24/563207524.db2.gz BHTMDPGDPXZJBX-UHFFFAOYSA-N 1 3 484.689 4.101 1 0 JIAFHO COc1ccc(NC(=O)NCCN2CCC(c3c[nH]c4cc(F)ccc43)CC2)cc1OCC[NH+](C)C ZINC000013806260 562995282 /nfs/dbraw/zinc/99/52/82/562995282.db2.gz DOWMZCCWUBICMR-UHFFFAOYSA-N 1 3 497.615 4.257 1 0 JIAFHO N[C@H](CC(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1)c1ccc(Cl)cc1 ZINC000028396594 563063844 /nfs/dbraw/zinc/06/38/44/563063844.db2.gz YTRCBADLIIXIPE-XMMPIXPASA-N 1 3 483.081 4.473 1 0 JIAFHO C[NH2+]CCn1c2ccccc2n(C2CCN(CC[C@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000028874893 563084305 /nfs/dbraw/zinc/08/43/05/563084305.db2.gz LLYKNZRBKQHMCX-MHZLTWQESA-N 1 3 494.680 4.470 1 0 JIAFHO CCC(=[NH2+])NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000040373636 563137094 /nfs/dbraw/zinc/13/70/94/563137094.db2.gz FOFMIPNNNXDVLR-UJLGHMMASA-N 1 3 498.627 4.049 1 0 JIAFHO C[NH2+]CCn1c2ccccc2n(C2CCN(CC[C@@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000028874889 563084297 /nfs/dbraw/zinc/08/42/97/563084297.db2.gz LLYKNZRBKQHMCX-HHHXNRCGSA-N 1 3 494.680 4.470 1 0 JIAFHO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCOc1ccc(C[NH+]3CCCCC3)cc1)C2 ZINC000040408958 563140422 /nfs/dbraw/zinc/14/04/22/563140422.db2.gz JPLRWJXULZRXCY-LFERIPGTSA-N 1 3 490.644 4.285 1 0 JIAFHO Clc1ccc2c(c1)nccc2NCCCN1CCN(CCC[NH2+]Cc2ccccc2)CC1 ZINC000027630373 563047527 /nfs/dbraw/zinc/04/75/27/563047527.db2.gz NRHROGYRKWDATL-UHFFFAOYSA-N 1 3 452.046 4.488 1 0 JIAFHO CN1CCN(CCC[NH2+]Cc2ccccc2-c2cccc(CNCc3ccc4c(c3)OCO4)c2)CC1 ZINC000045167427 563173220 /nfs/dbraw/zinc/17/32/20/563173220.db2.gz WXYSFJRUXIFJIG-UHFFFAOYSA-N 1 3 486.660 4.099 1 0 JIAFHO [NH3+]C1CCN(c2nc(NCCCc3ccc(O)cc3)nc(NCc3cccc4ccccc43)n2)CC1 ZINC000045189039 563175083 /nfs/dbraw/zinc/17/50/83/563175083.db2.gz MRBQAOOCXKOCRY-UHFFFAOYSA-N 1 3 483.620 4.315 1 0 JIAFHO O=C1c2ccccc2-c2c1c(NCCN1CCCC1)nc1cc(OCC[NH+]3CCCC3)ccc21 ZINC000040422811 563142017 /nfs/dbraw/zinc/14/20/17/563142017.db2.gz LAYRUXFJSQTBTE-UHFFFAOYSA-N 1 3 456.590 4.429 1 0 JIAFHO CC(C)[NH+]1CCN([C@@H](CN2CCN(CCCOc3cccc(F)c3)CC2)c2ccc(F)cc2)CC1 ZINC000045201170 563178107 /nfs/dbraw/zinc/17/81/07/563178107.db2.gz WTYIYMUVRJLCSY-NDEPHWFRSA-N 1 3 486.651 4.119 1 0 JIAFHO COc1ccccc1N1CCN(C2CC3CC([NH+]4CCN(c5ccccc5OC)CC4)CC3C2)CC1 ZINC000013526170 562971551 /nfs/dbraw/zinc/97/15/51/562971551.db2.gz GNGLKSIMQABWGM-UHFFFAOYSA-N 1 3 490.692 4.205 1 0 JIAFHO Oc1ccc(C[NH2+]CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc43)CC2)cc1 ZINC000027637737 563047917 /nfs/dbraw/zinc/04/79/17/563047917.db2.gz BRFGCTLKXSTQBI-UHFFFAOYSA-N 1 3 468.045 4.193 1 0 JIAFHO CCC(=[NH2+])NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5 ZINC000040373632 563137089 /nfs/dbraw/zinc/13/70/89/563137089.db2.gz FOFMIPNNNXDVLR-JBNGERNLSA-N 1 3 498.627 4.049 1 0 JIAFHO Cc1cc(-c2cccc(CNC3CC[NH+](C)CC3)c2)ccc1S(=O)(=O)NCc1ccccc1 ZINC000045227941 563180347 /nfs/dbraw/zinc/18/03/47/563180347.db2.gz HLNIFBUEZLKORJ-UHFFFAOYSA-N 1 3 463.647 4.324 1 0 JIAFHO C[N@@H+]1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 ZINC000045168799 563173958 /nfs/dbraw/zinc/17/39/58/563173958.db2.gz YTFHBFKCVFDSSX-SFTDATJTSA-N 1 3 465.544 4.205 1 0 JIAFHO C[N@H+]1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(F)c(F)c4)C3)c3ccccc23)C1 ZINC000045168799 563173959 /nfs/dbraw/zinc/17/39/59/563173959.db2.gz YTFHBFKCVFDSSX-SFTDATJTSA-N 1 3 465.544 4.205 1 0 JIAFHO