smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c(OC)c2nc(COC(C)=O)[nH]c21 ZINC000001658054 562922798 /nfs/dbraw/zinc/92/27/98/562922798.db2.gz GVKIVSQWTAGXKY-UHFFFAOYSA-N 0 3 464.526 2.938 1 0 JFAFHN COc1cc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c(OC)c2[nH]c(COC(C)=O)nc21 ZINC000001658054 562922799 /nfs/dbraw/zinc/92/27/99/562922799.db2.gz GVKIVSQWTAGXKY-UHFFFAOYSA-N 0 3 464.526 2.938 1 0 JFAFHN COc1cccc(Cn2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCNCC4)nc32)c1 ZINC000004239141 562933064 /nfs/dbraw/zinc/93/30/64/562933064.db2.gz DSPFSVGLZGLFSG-UHFFFAOYSA-N 0 3 481.560 2.812 1 0 JFAFHN N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCc2[nH]ncc2C1)C(c1ccccc1)c1ccccc1 ZINC000013488040 562968058 /nfs/dbraw/zinc/96/80/58/562968058.db2.gz RNEHYHAJCZTRLI-VFHOHQAYSA-N 0 3 471.605 2.781 1 0 JFAFHN NCc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)CCCCc3ccccc3)C2=O)c1 ZINC000013588683 562977767 /nfs/dbraw/zinc/97/77/67/562977767.db2.gz ZJLZERATCUXGCB-HSZRJFAPSA-N 0 3 450.583 2.994 1 0 JFAFHN CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CS(=O)(=O)c3ccccc32)CC1 ZINC000013687603 562984620 /nfs/dbraw/zinc/98/46/20/562984620.db2.gz DVFXMCKENFZRHS-JOCHJYFZSA-N 0 3 497.661 2.579 1 0 JFAFHN CN(CCO)C(=O)CCOc1ccccc1CNC[C@@H](O)c1cc(Br)cs1 ZINC000014966983 563009410 /nfs/dbraw/zinc/00/94/10/563009410.db2.gz CYMBXGNSMUOGBA-MRXNPFEDSA-N 0 3 457.390 2.553 1 0 JFAFHN CN(C[C@@H](O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ncnc2[nH]cnc21 ZINC000022935807 563019048 /nfs/dbraw/zinc/01/90/48/563019048.db2.gz XRMINRSWXZHYGJ-JOCHJYFZSA-N 0 3 493.562 2.835 1 0 JFAFHN CN(C)CCN1C(=O)C(c2c[nH]c3ccccc23)=C(c2cn(CCOCCO)c3ccccc23)C1=O ZINC000026643997 563031640 /nfs/dbraw/zinc/03/16/40/563031640.db2.gz DUGLQHKYJSEZHT-UHFFFAOYSA-N 0 3 486.572 2.973 1 0 JFAFHN Cc1cccc(OC[C@@H](O)CNCCC(=O)Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc2)c1C ZINC000027108616 563040534 /nfs/dbraw/zinc/04/05/34/563040534.db2.gz LFESZVLGMHFUMU-UWJYYQICSA-N 0 3 452.555 2.522 1 0 JFAFHN N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](OC(=O)Nc2ccc(I)cc2)C1 ZINC000027994478 563054089 /nfs/dbraw/zinc/05/40/89/563054089.db2.gz KDGSVHGIVBVYFE-WQVCFCJDSA-N 0 3 457.312 2.958 1 0 JFAFHN Clc1ccc(N2CCN(c3nc(OCCc4ccccc4)nc(N4CCNCC4)n3)CC2)cc1 ZINC000028001419 563054301 /nfs/dbraw/zinc/05/43/01/563054301.db2.gz MZJXUFGCLYJUFV-UHFFFAOYSA-N 0 3 480.016 2.883 1 0 JFAFHN COc1cc2c(cc1OCCN1CCCC1)ncnc2N1CCN(C(=S)NCc2ccco2)CC1 ZINC000028369535 563062256 /nfs/dbraw/zinc/06/22/56/563062256.db2.gz QDNGKAIMLVVUPN-UHFFFAOYSA-N 0 3 496.637 2.903 1 0 JFAFHN CC[C@@H]1CCCCN1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028639581 563072074 /nfs/dbraw/zinc/07/20/74/563072074.db2.gz HRBJTQHWMNWKIR-HXUWFJFHSA-N 0 3 452.530 2.872 1 0 JFAFHN CC[C@H]1CCCCN1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028639584 563072111 /nfs/dbraw/zinc/07/21/11/563072111.db2.gz HRBJTQHWMNWKIR-FQEVSTJZSA-N 0 3 452.530 2.872 1 0 JFAFHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]23)cc1 ZINC000028756841 563077780 /nfs/dbraw/zinc/07/77/80/563077780.db2.gz BEAXCSFDOBZBOP-QKNQBKEWSA-N 0 3 462.616 2.850 1 0 JFAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CC2)c(C)c1 ZINC000028952363 563087567 /nfs/dbraw/zinc/08/75/67/563087567.db2.gz KLSWMLOBDUZIGN-NRFANRHFSA-N 0 3 490.526 2.605 1 0 JFAFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(=O)(=O)c2ccccc2)c1 ZINC000028968556 563089594 /nfs/dbraw/zinc/08/95/94/563089594.db2.gz OLRYMFHWXMXJKV-IZZNHLLZSA-N 0 3 496.629 2.737 1 0 JFAFHN O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)NCCOc1ccccc1 ZINC000029474028 563104805 /nfs/dbraw/zinc/10/48/05/563104805.db2.gz CXBYCGFEGIBFMK-QFIPXVFZSA-N 0 3 480.561 2.669 1 0 JFAFHN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO ZINC000029551999 563106355 /nfs/dbraw/zinc/10/63/55/563106355.db2.gz YVOYJUFXYUNMMY-UHFFFAOYSA-N 0 3 450.898 2.886 1 0 JFAFHN CN1CCN(CCCNc2nccc(-c3c4ccc(C(N)=O)cn4nc3-c3ccc(F)cc3)n2)CC1 ZINC000035953072 563121535 /nfs/dbraw/zinc/12/15/35/563121535.db2.gz CMQTUFCESWSGOG-UHFFFAOYSA-N 0 3 488.571 2.746 1 0 JFAFHN Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1 ZINC000040411612 563140880 /nfs/dbraw/zinc/14/08/80/563140880.db2.gz AARNOCAMFKCGLS-QGZVFWFLSA-N 0 3 469.529 2.595 1 0 JFAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(Cc3ccccc3[C@@H]2O)C1 ZINC000040465593 563144237 /nfs/dbraw/zinc/14/42/37/563144237.db2.gz WNXHVIVAWAFYPD-FMGHJNRGSA-N 0 3 474.605 2.831 1 0 JFAFHN COc1cc(-n2cccn2)ccc1N1CCc2c1nc(C)cc2-n1ccc(-n2cc[nH]c2=O)n1 ZINC000040847166 563149354 /nfs/dbraw/zinc/14/93/54/563149354.db2.gz PFNPBWMAIAIAPU-UHFFFAOYSA-N 0 3 454.494 2.943 1 0 JFAFHN O=C(NC1Cc2ccccc2C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCCC1 ZINC000040877188 563152489 /nfs/dbraw/zinc/15/24/89/563152489.db2.gz FOLIXAZTZVFYSM-JUIYCPNDSA-N 0 3 461.606 2.676 1 0 JFAFHN COc1cc(OC)c2c(c1)n(C)c(-c1ccc(OCCCN3CCN(C)CC3)c(N)c1)cc2=O ZINC000040898655 563154299 /nfs/dbraw/zinc/15/42/99/563154299.db2.gz OQSICISUTARPLJ-UHFFFAOYSA-N 0 3 466.582 2.821 1 0 JFAFHN C[C@H](N)C(=O)NCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2F)cs1 ZINC000040914539 563155270 /nfs/dbraw/zinc/15/52/70/563155270.db2.gz LUIATCVINAJGQR-NSHDSACASA-N 0 3 469.464 2.985 1 0 JFAFHN CC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(C[C@@H]2COc3ccccc3O2)CC1 ZINC000040916745 563155751 /nfs/dbraw/zinc/15/57/51/563155751.db2.gz IPSCUIDJZTXJJO-HXUWFJFHSA-N 0 3 467.614 2.870 1 0 JFAFHN COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@@H](CNCc4ccc5oc(=O)ccc5c4)C3)c2n1 ZINC000045190961 563175713 /nfs/dbraw/zinc/17/57/13/563175713.db2.gz PHXIZJBFDRGEDE-PGRDOPGGSA-N 0 3 478.524 2.509 1 0 JFAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(OC)c(N)c4)CC3)c2c1 ZINC000045228693 563180547 /nfs/dbraw/zinc/18/05/47/563180547.db2.gz QGRFZPKBKSGVIB-QHCPKHFHSA-N 0 3 450.539 2.762 1 0 JFAFHN Cn1c2nc3n(cc(-c4ccccc4)n3CCCN3CCN(c4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000045253989 563182294 /nfs/dbraw/zinc/18/22/94/563182294.db2.gz GANDOFQJHIQVLA-UHFFFAOYSA-N 0 3 497.603 2.566 1 0 JFAFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(-n3cccn3)c2)CCCOC1 ZINC000045283676 563183458 /nfs/dbraw/zinc/18/34/58/563183458.db2.gz WYAJCDWGUPQGAC-JIMJEQGWSA-N 0 3 484.547 2.854 1 0 JFAFHN Cc1nn(CCOCC(F)(F)F)c2c1nc(N1CCNCC1)nc2Nc1cccc(C)n1 ZINC000049089039 563201773 /nfs/dbraw/zinc/20/17/73/563201773.db2.gz IVAPPJUVOQYBHT-UHFFFAOYSA-N 0 3 450.469 2.570 1 0 JFAFHN COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)c(F)c1OCCN(C)C)NC2 ZINC000058569245 563207531 /nfs/dbraw/zinc/20/75/31/563207531.db2.gz SCVXFTRWQZQRMC-OAQYLSRUSA-N 0 3 453.518 2.818 1 0 JFAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C ZINC000059201491 563208919 /nfs/dbraw/zinc/20/89/19/563208919.db2.gz SOWOWEPRDWOROA-PMOQBDJRSA-N 0 3 464.610 2.632 1 0 JFAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(CC(=O)c3ccccc3O2)C1 ZINC000001545735 562921006 /nfs/dbraw/zinc/92/10/06/562921006.db2.gz KXMBIAQXUZZYJL-SKCUWOTOSA-N 0 3 488.588 2.959 1 0 JFAFHN CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N ZINC000003813327 562928810 /nfs/dbraw/zinc/92/88/10/562928810.db2.gz XADPPDMHSMASPD-DHIUTWEWSA-N 0 3 478.593 2.613 1 0 JFAFHN COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCNCC4)nc32)c1 ZINC000004238633 562932932 /nfs/dbraw/zinc/93/29/32/562932932.db2.gz KHYYVRIEKYBOIM-UHFFFAOYSA-N 0 3 462.941 2.973 1 0 JFAFHN COc1cc2[nH]c(=O)n([C@@H]3CCCN(CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC ZINC000013558914 562974501 /nfs/dbraw/zinc/97/45/01/562974501.db2.gz QXUIASOSEIHLRS-MRXNPFEDSA-N 0 3 483.521 2.542 1 0 JFAFHN CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCN(C)CC3)n2)c1 ZINC000013586099 562976544 /nfs/dbraw/zinc/97/65/44/562976544.db2.gz CFXVMISMBBBSCO-UHFFFAOYSA-N 0 3 470.622 2.839 1 0 JFAFHN NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2cccnc21 ZINC000013641355 562980153 /nfs/dbraw/zinc/98/01/53/562980153.db2.gz LYVNATMQLOTRIG-NVQXNPDNSA-N 0 3 476.964 2.717 1 0 JFAFHN NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2cnccc21 ZINC000013641366 562980206 /nfs/dbraw/zinc/98/02/06/562980206.db2.gz YOVRRAIKWUSKHH-OZXSUGGESA-N 0 3 476.964 2.717 1 0 JFAFHN O=C1C[C@@H](N2CCCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@@H](N3CCCCCC3)C2=O)cc1 ZINC000017155335 563013523 /nfs/dbraw/zinc/01/35/23/563013523.db2.gz MLXTWVYNBMZACR-FGZHOGPDSA-N 0 3 466.582 2.702 1 0 JFAFHN CCS(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000026576388 563030601 /nfs/dbraw/zinc/03/06/01/563030601.db2.gz YCVNHWYLBQHDNJ-UHFFFAOYSA-N 0 3 454.040 2.637 1 0 JFAFHN COc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1N1CC[NH2+]CC1 ZINC000027651330 563048587 /nfs/dbraw/zinc/04/85/87/563048587.db2.gz JAMPQSRVTCTOFM-UHFFFAOYSA-N 0 3 473.336 2.510 1 0 JFAFHN CCOC(=O)C1=C(COCCN[C@H](C)C(N)=O)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027656907 563049334 /nfs/dbraw/zinc/04/93/34/563049334.db2.gz XUOMKISHGBYLJC-BGYCYCQNSA-N 0 3 479.961 2.611 1 0 JFAFHN NS(=O)(=O)c1ccc(CN2CCCN(CC[C@@](O)(c3ccccc3)c3cccc(O)c3)CC2)cc1 ZINC000028378907 563062819 /nfs/dbraw/zinc/06/28/19/563062819.db2.gz YJDWKZUPERRHIJ-HHHXNRCGSA-N 0 3 495.645 2.874 1 0 JFAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1 ZINC000028952386 563087537 /nfs/dbraw/zinc/08/75/37/563087537.db2.gz MSSFMRMRFNNUBX-FQEVSTJZSA-N 0 3 492.542 2.933 1 0 JFAFHN CCNC(=O)[C@@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)[C@@H](C)NCc1ccc(C)cc1C ZINC000028952351 563087573 /nfs/dbraw/zinc/08/75/73/563087573.db2.gz RNGBECAFIOPBQI-VGSWGCGISA-N 0 3 492.542 2.851 1 0 JFAFHN COc1cc2c(cc1N1CCNCC1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2 ZINC000028960763 563088983 /nfs/dbraw/zinc/08/89/83/563088983.db2.gz IWNNRYHZLPQCIQ-UHFFFAOYSA-N 0 3 456.593 2.980 1 0 JFAFHN CCC[C@@H](C)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 ZINC000028968577 563089539 /nfs/dbraw/zinc/08/95/39/563089539.db2.gz QTSJSLQPUUQLOW-DCEDVJGZSA-N 0 3 490.666 2.867 1 0 JFAFHN CNCC(=O)Nc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 ZINC000029048273 563092710 /nfs/dbraw/zinc/09/27/10/563092710.db2.gz CSJHAJDJDVOIIA-RUZDIDTESA-N 0 3 494.502 2.743 1 0 JFAFHN Cc1ncoc1-c1nnc(SCCCN2CCc3cc4c(cc3CC2)OCC(=O)N4)n1C ZINC000029127178 563095507 /nfs/dbraw/zinc/09/55/07/563095507.db2.gz HAJIPROMBKTILW-UHFFFAOYSA-N 0 3 454.556 2.692 1 0 JFAFHN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2c(c1)CCN2 ZINC000029557660 563106706 /nfs/dbraw/zinc/10/67/06/563106706.db2.gz HLQSOZOEBJQGJG-QFIPXVFZSA-N 0 3 483.590 2.733 1 0 JFAFHN Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)CN)CC2)c2ccccc12 ZINC000035242678 563119522 /nfs/dbraw/zinc/11/95/22/563119522.db2.gz UJTIDXNZRJUKLM-UHFFFAOYSA-N 0 3 480.590 2.629 1 0 JFAFHN CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(CC3CC3)C2)cc1 ZINC000040394940 563138931 /nfs/dbraw/zinc/13/89/31/563138931.db2.gz DPTWSDMDTMQUMF-UPVQGACJSA-N 0 3 494.592 2.902 1 0 JFAFHN CC1(C)Cc2nc(N3CCOc4ccc(Nc5ccc(N6CCNCC6)nn5)cc43)sc2C(=O)N1 ZINC000040950754 563159467 /nfs/dbraw/zinc/15/94/67/563159467.db2.gz 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NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc2c1=O ZINC000053050601 563204987 /nfs/dbraw/zinc/20/49/87/563204987.db2.gz KQKRVYHUGXKQRH-UHFFFAOYSA-N 0 3 481.560 2.522 1 0 JFAFHN CCN1CCC[C@@H]1CNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 ZINC000004057138 194373171 /nfs/dbraw/zinc/37/31/71/194373171.db2.gz QVSKVHWIRBPLKY-NLSFWIRASA-N 0 3 452.555 2.610 3 0 JFAFHN CN(C1CCCCC1)S(=O)(=O)N1CCC[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)C1 ZINC000036146053 522412114 /nfs/dbraw/zinc/41/21/14/522412114.db2.gz LZAFQLBWTFBQAH-QFIPXVFZSA-N 0 3 476.687 2.989 1 0 JFAFHN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCCC3)c21 ZINC000002459316 562925547 /nfs/dbraw/zinc/92/55/47/562925547.db2.gz SHDHLHGDLBZPQC-UHFFFAOYSA-N 0 3 456.406 2.512 3 0 JFAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1 ZINC000003960062 562930988 /nfs/dbraw/zinc/93/09/88/562930988.db2.gz NJUHOYLCAHNNLJ-QODFHFCMSA-N 0 3 468.642 2.844 1 0 JFAFHN 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