smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(N2CCC(C(=O)N3CCCC[C@H]3c3[nH+]ccn3C)CC2)nc2ccc(C(C)C)cc12 ZINC000012217517 526963531 /nfs/dbraw/zinc/96/35/31/526963531.db2.gz HMGISKUJLSONPA-DEOSSOPVSA-N 1 2 460.626 4.765 10 0 JJAELO CCOc1ccccc1CN(CCC[NH+]1CCOCC1)C(=S)Nc1ccc(Cl)cc1OC ZINC000020190130 555691198 /nfs/dbraw/zinc/69/11/98/555691198.db2.gz DGTMWVKLEBSXIH-UHFFFAOYSA-N 1 2 478.058 4.669 10 0 JJAELO Cc1ccc2occ(C[N@@H+]3CCOc4ccc([C@@](C)(O)COc5ccccc5)cc4C3)c(=O)c2c1 ZINC000055052764 563205961 /nfs/dbraw/zinc/20/59/61/563205961.db2.gz DQIHTTPRCWWUMH-LJAQVGFWSA-N 1 2 471.553 4.783 10 0 JJAELO Cc1ccc2occ(C[N@H+]3CCOc4ccc([C@@](C)(O)COc5ccccc5)cc4C3)c(=O)c2c1 ZINC000055052764 563205962 /nfs/dbraw/zinc/20/59/62/563205962.db2.gz DQIHTTPRCWWUMH-LJAQVGFWSA-N 1 2 471.553 4.783 10 0 JJAELO Cc1ccc2occ(C[N@@H+]3CCOc4ccc([C@](C)(O)COc5ccccc5)cc4C3)c(=O)c2c1 ZINC000055052761 563205981 /nfs/dbraw/zinc/20/59/81/563205981.db2.gz DQIHTTPRCWWUMH-GDLZYMKVSA-N 1 2 471.553 4.783 10 0 JJAELO Cc1ccc2occ(C[N@H+]3CCOc4ccc([C@](C)(O)COc5ccccc5)cc4C3)c(=O)c2c1 ZINC000055052761 563205982 /nfs/dbraw/zinc/20/59/82/563205982.db2.gz DQIHTTPRCWWUMH-GDLZYMKVSA-N 1 2 471.553 4.783 10 0 JJAELO CC1CCN(c2nc(N(C)Cc3ccccc3)[nH+]c3c2CN(C(=O)NCc2ccccc2)CC3)CC1 ZINC000034756578 569656539 /nfs/dbraw/zinc/65/65/39/569656539.db2.gz LBSWYYCRJSGDGO-UHFFFAOYSA-N 1 2 484.648 4.617 10 0 JJAELO COc1cc(OC)cc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2c[nH+]c3ccc(Cl)cn32)c1 ZINC000034870938 569668289 /nfs/dbraw/zinc/66/82/89/569668289.db2.gz ZJEGRNQXJPCVHH-OAQYLSRUSA-N 1 2 493.947 4.572 10 0 JJAELO COc1cccc(-n2cc(CN(C)C(=O)C[N@H+]3Cc4ccccc4O[C@H](c4ccsc4)C3)cn2)c1 ZINC000014981656 525751514 /nfs/dbraw/zinc/75/15/14/525751514.db2.gz JGFXNRUMTOFHEG-SANMLTNESA-N 1 2 488.613 4.537 10 0 JJAELO COc1cccc(-n2cc(CN(C)C(=O)C[N@@H+]3Cc4ccccc4O[C@H](c4ccsc4)C3)cn2)c1 ZINC000014981656 525751522 /nfs/dbraw/zinc/75/15/22/525751522.db2.gz JGFXNRUMTOFHEG-SANMLTNESA-N 1 2 488.613 4.537 10 0 JJAELO Cc1ccccc1CC(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccs4)n3)c2)CC1 ZINC000023457038 556069625 /nfs/dbraw/zinc/06/96/25/556069625.db2.gz KETFIMSBFXEENZ-UHFFFAOYSA-N 1 2 458.587 4.660 10 0 JJAELO COc1ccc(-c2nc3sc4cc(OC)ccc4n3c2C[NH+]2CCN(C(=O)C(C)C)CC2)cc1 ZINC000037420133 569788519 /nfs/dbraw/zinc/78/85/19/569788519.db2.gz LPVHBXFXNLJEOQ-UHFFFAOYSA-N 1 2 478.618 4.533 10 0 JJAELO COc1ccccc1[C@@H]1C[N@H+](CC(=O)NCCc2nc3cc(Cl)ccc3[nH]2)Cc2ccccc2O1 ZINC000042881742 524760999 /nfs/dbraw/zinc/76/09/99/524760999.db2.gz OHEOCLLOXGXPJH-VWLOTQADSA-N 1 2 490.991 4.520 10 0 JJAELO COc1ccccc1[C@@H]1C[N@@H+](CC(=O)NCCc2nc3cc(Cl)ccc3[nH]2)Cc2ccccc2O1 ZINC000042881742 524761009 /nfs/dbraw/zinc/76/10/09/524761009.db2.gz OHEOCLLOXGXPJH-VWLOTQADSA-N 1 2 490.991 4.520 10 0 JJAELO COc1ccccc1[C@@H]1C[N@H+](CC(=O)NCCc2nc3ccc(Cl)cc3[nH]2)Cc2ccccc2O1 ZINC000042881742 524761017 /nfs/dbraw/zinc/76/10/17/524761017.db2.gz OHEOCLLOXGXPJH-VWLOTQADSA-N 1 2 490.991 4.520 10 0 JJAELO COc1ccccc1[C@@H]1C[N@@H+](CC(=O)NCCc2nc3ccc(Cl)cc3[nH]2)Cc2ccccc2O1 ZINC000042881742 524761025 /nfs/dbraw/zinc/76/10/25/524761025.db2.gz OHEOCLLOXGXPJH-VWLOTQADSA-N 1 2 490.991 4.520 10 0 JJAELO CC[N@@H+]1CCc2c(sc3nc(C)nc(N4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)c32)C1 ZINC000035888279 569721222 /nfs/dbraw/zinc/72/12/22/569721222.db2.gz VVFACLTZFYYPMA-UHFFFAOYSA-N 1 2 477.678 4.638 10 0 JJAELO CC[N@H+]1CCc2c(sc3nc(C)nc(N4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)c32)C1 ZINC000035888279 569721223 /nfs/dbraw/zinc/72/12/23/569721223.db2.gz VVFACLTZFYYPMA-UHFFFAOYSA-N 1 2 477.678 4.638 10 0 JJAELO CCOC(=O)c1ccc(NC(=O)N2Cc3ccccc3[C@@H]([NH+]3CCOCC3)c3ccccc32)cc1 ZINC000020864227 195234345 /nfs/dbraw/zinc/23/43/45/195234345.db2.gz WXCXXOFFYWTIFO-AREMUKBSSA-N 1 2 471.557 4.837 10 0 JJAELO C[C@@H](CCc1ccccc1)N1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(C(=O)c1cccs1)CC2 ZINC000096210962 129991402 /nfs/dbraw/zinc/99/14/02/129991402.db2.gz JYBWTQWXKFNCEQ-WIOPSUGQSA-N 1 2 487.669 4.745 10 0 JJAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2cc(Cl)ccc2Cl)cc1 ZINC000020248535 555742797 /nfs/dbraw/zinc/74/27/97/555742797.db2.gz DUBQVOHFQNMAJP-UHFFFAOYSA-N 1 2 454.423 4.533 10 0 JJAELO O=C(CCn1c(CN2CC[NH+](C/C=C/c3ccccc3)CC2)nc2ccccc21)c1ccco1 ZINC000022463197 563017085 /nfs/dbraw/zinc/01/70/85/563017085.db2.gz HMTJIKVWJRSKMY-UXBLZVDNSA-N 1 2 454.574 4.733 10 0 in-man JJAELO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000028642413 563072970 /nfs/dbraw/zinc/07/29/70/563072970.db2.gz KJYVCGYIKICZEW-NRFANRHFSA-N 1 2 499.080 4.771 10 0 JJAELO CC[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000028642413 563072972 /nfs/dbraw/zinc/07/29/72/563072972.db2.gz KJYVCGYIKICZEW-NRFANRHFSA-N 1 2 499.080 4.771 10 0 JJAELO CN(Cc1cscn1)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1ccccc1F ZINC000055153119 569591086 /nfs/dbraw/zinc/59/10/86/569591086.db2.gz QPSZSFTXUAMISM-IRLDBZIGSA-N 1 2 459.587 4.815 10 0 JJAELO CN(Cc1cscn1)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1Cc1ccccc1F ZINC000055153119 569591088 /nfs/dbraw/zinc/59/10/88/569591088.db2.gz QPSZSFTXUAMISM-IRLDBZIGSA-N 1 2 459.587 4.815 10 0 JJAELO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)/C=C/c3cccc(F)c3)C2)cc1 ZINC000012281417 523480676 /nfs/dbraw/zinc/48/06/76/523480676.db2.gz HFTVURZGBVCONH-JYLQPTBZSA-N 1 2 463.553 4.777 10 0 JJAELO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)/C=C/c3cccc(F)c3)C2)cc1 ZINC000012281417 523480687 /nfs/dbraw/zinc/48/06/87/523480687.db2.gz HFTVURZGBVCONH-JYLQPTBZSA-N 1 2 463.553 4.777 10 0 JJAELO Cc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000037398958 569787519 /nfs/dbraw/zinc/78/75/19/569787519.db2.gz HKVSHILWLNLECM-UHFFFAOYSA-N 1 2 456.924 4.578 10 0 JJAELO C[C@H](CCc1ccccc1)N1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(C(=O)c1cccs1)CC2 ZINC000096210963 569738068 /nfs/dbraw/zinc/73/80/68/569738068.db2.gz JYBWTQWXKFNCEQ-RCZVLFRGSA-N 1 2 487.669 4.745 10 0 JJAELO CC[NH+](CC)c1ccc(N)cc1NC(=O)c1cc(Br)cc(Br)c1OC ZINC000226261445 570037424 /nfs/dbraw/zinc/03/74/24/570037424.db2.gz NALJDFYYSBRZRY-UHFFFAOYSA-N 1 2 471.193 4.901 10 0 JJAELO CC[NH+]1CCN(C(=O)c2sc3nc(C)nc(N(C)c4ccc(C(C)C)cc4)c3c2C)CC1 ZINC000058139054 195366639 /nfs/dbraw/zinc/36/66/39/195366639.db2.gz TVSLICWYRXXPFD-UHFFFAOYSA-N 1 2 451.640 4.977 10 0 JJAELO COc1ccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCC3CC3)co2)c(OC)c1 ZINC000036064234 524012174 /nfs/dbraw/zinc/01/21/74/524012174.db2.gz CNAGNJGPEXNFQL-UHFFFAOYSA-N 1 2 488.588 4.558 10 0 JJAELO COc1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCC3CC3)co2)c(OC)c1 ZINC000036064234 524012177 /nfs/dbraw/zinc/01/21/77/524012177.db2.gz CNAGNJGPEXNFQL-UHFFFAOYSA-N 1 2 488.588 4.558 10 0 JJAELO COc1ccc(Cn2c3ccccc3[nH+]c2N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)cc1 ZINC000095076313 524257977 /nfs/dbraw/zinc/25/79/77/524257977.db2.gz LYNDLJZPVWMQFM-FQEVSTJZSA-N 1 2 450.583 4.834 10 0 JJAELO COc1ccc(CN(CCC[NH+]2CCOCC2)C(=S)Nc2cc(Cl)ccc2Cl)c(OC)c1 ZINC000020247386 555742113 /nfs/dbraw/zinc/74/21/13/555742113.db2.gz YVFZZNFFTHSWOL-UHFFFAOYSA-N 1 2 498.476 4.932 10 0 JJAELO C[C@@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCSCC1 ZINC000015007054 555851466 /nfs/dbraw/zinc/85/14/66/555851466.db2.gz LVACEHNXUGVADC-IBGZPJMESA-N 1 2 467.660 4.957 10 0 JJAELO C[C@@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCSCC1 ZINC000015007054 555851469 /nfs/dbraw/zinc/85/14/69/555851469.db2.gz LVACEHNXUGVADC-IBGZPJMESA-N 1 2 467.660 4.957 10 0 JJAELO CCOC(=O)Nc1ccc(SC[C@H]2CO[C@](Cn3cc[nH+]c3)(c3ccc(OC)cc3)O2)cc1 ZINC000004213144 562932705 /nfs/dbraw/zinc/93/27/05/562932705.db2.gz KLEPCGBEXOCIGS-QPPBQGQZSA-N 1 2 469.563 4.521 10 0 in-man JJAELO COc1ccc(Cn2c3ccccc3[nH+]c2N(C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1 ZINC000095076302 524257586 /nfs/dbraw/zinc/25/75/86/524257586.db2.gz XFFDEUGQHLLFIM-HXUWFJFHSA-N 1 2 450.583 4.929 10 0 JJAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2cc(Cl)ccc2Cl)cc1OC ZINC000020259075 555744766 /nfs/dbraw/zinc/74/47/66/555744766.db2.gz AQFKPFLSHGMVCK-UHFFFAOYSA-N 1 2 484.449 4.542 10 0 JJAELO Fc1ccc([C@@H](c2nnc(-c3ccccc3)o2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020988670 195261524 /nfs/dbraw/zinc/26/15/24/195261524.db2.gz YKTLUABWXOUDFN-VWLOTQADSA-N 1 2 472.520 4.512 10 0 JJAELO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)/C=C/c3cccc(F)c3)C2)cc1 ZINC000012281418 523481129 /nfs/dbraw/zinc/48/11/29/523481129.db2.gz HFTVURZGBVCONH-SRLUVNLFSA-N 1 2 463.553 4.777 10 0 JJAELO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)/C=C/c3cccc(F)c3)C2)cc1 ZINC000012281418 523481140 /nfs/dbraw/zinc/48/11/40/523481140.db2.gz HFTVURZGBVCONH-SRLUVNLFSA-N 1 2 463.553 4.777 10 0 JJAELO COc1cccc(-n2cc(CN(C)C(=O)C[N@H+]3Cc4ccccc4O[C@@H](c4ccsc4)C3)cn2)c1 ZINC000014981658 525751314 /nfs/dbraw/zinc/75/13/14/525751314.db2.gz JGFXNRUMTOFHEG-AREMUKBSSA-N 1 2 488.613 4.537 10 0 JJAELO COc1cccc(-n2cc(CN(C)C(=O)C[N@@H+]3Cc4ccccc4O[C@@H](c4ccsc4)C3)cn2)c1 ZINC000014981658 525751322 /nfs/dbraw/zinc/75/13/22/525751322.db2.gz JGFXNRUMTOFHEG-AREMUKBSSA-N 1 2 488.613 4.537 10 0 JJAELO O=C(NCCc1cccs1)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000065002302 526445344 /nfs/dbraw/zinc/44/53/44/526445344.db2.gz IKMCTDKZQZLAOT-UHFFFAOYSA-N 1 2 460.578 4.735 10 0 JJAELO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3ccccc3F)C2)cc1 ZINC000015068159 555868202 /nfs/dbraw/zinc/86/82/02/555868202.db2.gz DYXHGRKHDCLWJO-NOZRDPDXSA-N 1 2 490.604 4.534 10 0 JJAELO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3ccccc3F)C2)cc1 ZINC000015068159 555868205 /nfs/dbraw/zinc/86/82/05/555868205.db2.gz DYXHGRKHDCLWJO-NOZRDPDXSA-N 1 2 490.604 4.534 10 0 JJAELO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000028642411 563073013 /nfs/dbraw/zinc/07/30/13/563073013.db2.gz KJYVCGYIKICZEW-OAQYLSRUSA-N 1 2 499.080 4.771 10 0 JJAELO CC[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000028642411 563073014 /nfs/dbraw/zinc/07/30/14/563073014.db2.gz KJYVCGYIKICZEW-OAQYLSRUSA-N 1 2 499.080 4.771 10 0 JJAELO COc1cc2c(cc1S(=O)(=O)c1ccc(OCc3ccc(Cl)cc3)cc1)CC[N@H+](C)CC2 ZINC000034582095 569640300 /nfs/dbraw/zinc/64/03/00/569640300.db2.gz HIBWHHQXUSKNOV-UHFFFAOYSA-N 1 2 472.006 4.791 10 0 JJAELO COc1cc2c(cc1S(=O)(=O)c1ccc(OCc3ccc(Cl)cc3)cc1)CC[N@@H+](C)CC2 ZINC000034582095 569640301 /nfs/dbraw/zinc/64/03/01/569640301.db2.gz HIBWHHQXUSKNOV-UHFFFAOYSA-N 1 2 472.006 4.791 10 0 JJAELO O=C(c1ccccc1Cl)N1CCc2[nH+]c(N3CCc4ccccc4C3)nc(N3CCCCC3)c2C1 ZINC000034679092 569642641 /nfs/dbraw/zinc/64/26/41/569642641.db2.gz KCKSJKZEWVCCLG-UHFFFAOYSA-N 1 2 488.035 4.882 10 0 JJAELO COc1cc(OC)cc([C@H](CC(=O)NCc2ccc3c(c2)OCO3)c2c[nH+]c3ccc(Cl)cn32)c1 ZINC000034870939 569668315 /nfs/dbraw/zinc/66/83/15/569668315.db2.gz ZJEGRNQXJPCVHH-NRFANRHFSA-N 1 2 493.947 4.572 10 0 JJAELO CCOC(=O)c1ccc(NC(=O)N2Cc3ccccc3[C@H]([NH+]3CCOCC3)c3ccccc32)cc1 ZINC000020864231 195234299 /nfs/dbraw/zinc/23/42/99/195234299.db2.gz WXCXXOFFYWTIFO-SANMLTNESA-N 1 2 471.557 4.837 10 0 JJAELO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccco3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023323663 556041148 /nfs/dbraw/zinc/04/11/48/556041148.db2.gz XEDLOSBAOILGFP-XMMPIXPASA-N 1 2 454.954 4.658 10 0 JJAELO Fc1ccc([C@H](c2nnc(-c3ccccc3)o2)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020988666 195261554 /nfs/dbraw/zinc/26/15/54/195261554.db2.gz YKTLUABWXOUDFN-RUZDIDTESA-N 1 2 472.520 4.512 10 0 JJAELO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc([NH+](CC)CC)cc3C)c21 ZINC000004732214 521155352 /nfs/dbraw/zinc/15/53/52/521155352.db2.gz MWVQINWCSQJPNS-UHFFFAOYSA-N 1 2 494.455 4.704 10 0 JJAELO CC[C@@H](C(=O)Nc1ccc(CCc2[nH+]c3ccccc3n2CC)cc1)N1C(=O)COc2ccccc21 ZINC000045901796 521867001 /nfs/dbraw/zinc/86/70/01/521867001.db2.gz ZBSFUUOYHYEVIP-QHCPKHFHSA-N 1 2 482.584 4.984 10 0 JJAELO COc1ccc2cc(CN(Cc3ccco3)C(=O)CCC(=O)N(C)C)c(N3CCCCCC3)[nH+]c2c1 ZINC000014993273 525629153 /nfs/dbraw/zinc/62/91/53/525629153.db2.gz SNHRGXNMFQEMKY-UHFFFAOYSA-N 1 2 492.620 4.614 10 0 JJAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2ccc(Cl)cc2Cl)cc1 ZINC000020248558 555742895 /nfs/dbraw/zinc/74/28/95/555742895.db2.gz JIFBLMGJLQCQFJ-UHFFFAOYSA-N 1 2 454.423 4.533 10 0 JJAELO O=C(NCc1cn2ccccc2n1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1Cc1ccc(F)c(F)c1 ZINC000064061459 569616210 /nfs/dbraw/zinc/61/62/10/569616210.db2.gz HWHHGXOTGQNSHU-QPPBQGQZSA-N 1 2 496.558 4.803 10 0 JJAELO O=C(NCc1cn2ccccc2n1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1ccc(F)c(F)c1 ZINC000064061459 569616211 /nfs/dbraw/zinc/61/62/11/569616211.db2.gz HWHHGXOTGQNSHU-QPPBQGQZSA-N 1 2 496.558 4.803 10 0 JJAELO C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1cccc(F)c1F ZINC000034708004 569650184 /nfs/dbraw/zinc/65/01/84/569650184.db2.gz NVXDNPGLVICHLF-INIZCTEOSA-N 1 2 460.488 4.526 10 0 JJAELO C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@H+]1Cc1cccc(F)c1F ZINC000034708004 569650186 /nfs/dbraw/zinc/65/01/86/569650186.db2.gz NVXDNPGLVICHLF-INIZCTEOSA-N 1 2 460.488 4.526 10 0 JJAELO COc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000035769046 569710283 /nfs/dbraw/zinc/71/02/83/569710283.db2.gz WCTKVAIEVIDIKO-UHFFFAOYSA-N 1 2 472.633 4.953 10 0 JJAELO C[C@@H](CCc1ccccc1)N1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(C(=O)c1cccs1)CC2 ZINC000096210960 569738106 /nfs/dbraw/zinc/73/81/06/569738106.db2.gz JYBWTQWXKFNCEQ-DHLKQENFSA-N 1 2 487.669 4.745 10 0 JJAELO Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc43)CC2)[nH+]c2ccccc12 ZINC000100002036 569751149 /nfs/dbraw/zinc/75/11/49/569751149.db2.gz UULIGRNKXHCLQN-KDURUIRLSA-N 1 2 475.618 4.562 10 0 in-vitro JJAELO O=C(C1CCC1)N(CCC1=CCCCC1)Cc1cc2cc3c(cc2[nH+]c1N1CCOCC1)OCO3 ZINC000020919024 195247030 /nfs/dbraw/zinc/24/70/30/195247030.db2.gz VKACJEQISFCKLN-UHFFFAOYSA-N 1 2 477.605 4.819 10 0 JJAELO O=C(NCc1nc2ccccc2c(NCCCc2ccccc2)n1)c1ccccc1-c1[nH]cc[nH+]1 ZINC000012217639 526823464 /nfs/dbraw/zinc/82/34/64/526823464.db2.gz WZYYPEWOQNEAOD-UHFFFAOYSA-N 1 2 462.557 4.995 10 0 JJAELO Cc1nc2ccccc2nc1C[N@@H+]1CCOc2ccc(C3(O)CCN(c4ccccc4F)CC3)cc2C1 ZINC000055402248 563206014 /nfs/dbraw/zinc/20/60/14/563206014.db2.gz BFFWTOUJIZTTQV-UHFFFAOYSA-N 1 2 498.602 4.960 10 0 JJAELO Cc1nc2ccccc2nc1C[N@H+]1CCOc2ccc(C3(O)CCN(c4ccccc4F)CC3)cc2C1 ZINC000055402248 563206015 /nfs/dbraw/zinc/20/60/15/563206015.db2.gz BFFWTOUJIZTTQV-UHFFFAOYSA-N 1 2 498.602 4.960 10 0 JJAELO C[C@H](CCc1ccccc1)N1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(C(=O)c1cccs1)CC2 ZINC000096210961 569738140 /nfs/dbraw/zinc/73/81/40/569738140.db2.gz JYBWTQWXKFNCEQ-RDGATRHJSA-N 1 2 487.669 4.745 10 0 JJAELO Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc43)CC2)[nH+]c2ccccc12 ZINC000242687746 570054038 /nfs/dbraw/zinc/05/40/38/570054038.db2.gz UULIGRNKXHCLQN-WGSAOQKQSA-N 1 2 475.618 4.562 10 0 aggregator,investigational JJAELO C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1cccc(F)c1F ZINC000034708003 569650057 /nfs/dbraw/zinc/65/00/57/569650057.db2.gz NVXDNPGLVICHLF-MRXNPFEDSA-N 1 2 460.488 4.526 10 0 JJAELO C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@H+]1Cc1cccc(F)c1F ZINC000034708003 569650059 /nfs/dbraw/zinc/65/00/59/569650059.db2.gz NVXDNPGLVICHLF-MRXNPFEDSA-N 1 2 460.488 4.526 10 0 JJAELO CCOC(=O)c1c(C[NH+]2CCCC2)oc2cc(Br)c(OC)c(Br)c21 ZINC000003627560 194343264 /nfs/dbraw/zinc/34/32/64/194343264.db2.gz HOKQKSXFMAEMCG-UHFFFAOYSA-N 1 2 461.150 4.739 10 0 JJAELO CCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NC(C)C)cc2)[nH+]1 ZINC000036028330 523795091 /nfs/dbraw/zinc/79/50/91/523795091.db2.gz CSACHTMMWBYEFJ-UHFFFAOYSA-N 1 2 493.652 4.935 10 0 JJAELO CC[C@H](C(=O)Nc1ccc(CCc2[nH+]c3ccccc3n2CC)cc1)N1C(=O)COc2ccccc21 ZINC000045901798 523799046 /nfs/dbraw/zinc/79/90/46/523799046.db2.gz ZBSFUUOYHYEVIP-HSZRJFAPSA-N 1 2 482.584 4.984 10 0 JJAELO Cc1nc(N2CCC(C(=O)N3CCCC[C@@H]3c3[nH+]ccn3C)CC2)nc2ccc(C(C)C)cc12 ZINC000012217516 526963547 /nfs/dbraw/zinc/96/35/47/526963547.db2.gz HMGISKUJLSONPA-XMMPIXPASA-N 1 2 460.626 4.765 10 0 JJAELO O=C1c2cccc(N3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)c2C(=O)N1Cc1ccccc1F ZINC000014993298 527125392 /nfs/dbraw/zinc/12/53/92/527125392.db2.gz ZKLUYPBPAMXPEX-UHFFFAOYSA-N 1 2 497.492 4.963 10 0 JJAELO C[C@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCSCC1 ZINC000015007052 555851492 /nfs/dbraw/zinc/85/14/92/555851492.db2.gz LVACEHNXUGVADC-LJQANCHMSA-N 1 2 467.660 4.957 10 0 JJAELO C[C@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N1CCSCC1 ZINC000015007052 555851495 /nfs/dbraw/zinc/85/14/95/555851495.db2.gz LVACEHNXUGVADC-LJQANCHMSA-N 1 2 467.660 4.957 10 0 JJAELO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccco3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023323667 556041172 /nfs/dbraw/zinc/04/11/72/556041172.db2.gz XEDLOSBAOILGFP-DEOSSOPVSA-N 1 2 454.954 4.658 10 0 JJAELO