smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C[C@@H]1COCC[N@@H+]1C1CCN(c2nc(C)c3cc(OCC)ccc3n2)CC1 ZINC000020452231 520854227 /nfs/dbraw/zinc/85/42/27/520854227.db2.gz KMFNYPKJAQSOTG-LJQANCHMSA-N 1 1 442.560 2.960 10 0 IFAEMO CCOC(=O)C[C@@H]1COCC[N@H+]1C1CCN(c2nc(C)c3cc(OCC)ccc3n2)CC1 ZINC000020452231 520854231 /nfs/dbraw/zinc/85/42/31/520854231.db2.gz KMFNYPKJAQSOTG-LJQANCHMSA-N 1 1 442.560 2.960 10 0 IFAEMO CCOC(=O)c1n[nH]cc1CN1CCC[C@@H]([N@H+]2CCc3cc(OC)c(OC)cc3C2)C1 ZINC000022913192 521596302 /nfs/dbraw/zinc/59/63/02/521596302.db2.gz RVBUGSURVWVXML-LJQANCHMSA-N 1 1 428.533 2.626 10 0 IFAEMO C[C@@H]1CN2C(=O)Cc3c2c(ccc3S(=O)(=O)N2CC[NH+](C3CCCCC3)CC2)S1 ZINC000020530275 525077880 /nfs/dbraw/zinc/07/78/80/525077880.db2.gz MGCRVMWTQFZFHB-OAHLLOKOSA-N 1 1 435.615 2.709 10 0 IFAEMO CSCCCNC(=O)C[C@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012431589 525463026 /nfs/dbraw/zinc/46/30/26/525463026.db2.gz TUEWGUKYXAMMMX-QFIPXVFZSA-N 1 1 425.598 2.878 10 0 IFAEMO Cc1c(C(=O)Nc2cccc(F)c2)nnn1-c1cccc2c1CCN(c1nc(N)cc[nH+]1)C2 ZINC000071890371 555744101 /nfs/dbraw/zinc/74/41/01/555744101.db2.gz BHGLIRLNJGORDC-UHFFFAOYSA-N 1 1 444.474 2.902 10 0 IFAEMO C[C@@H]1CCN(C(=O)[C@@H]2CCN(Cc3ccccc3)C2=O)C[C@@H]1N(C)c1[nH+]cnc2[nH]ccc21 ZINC000066258656 563160342 /nfs/dbraw/zinc/16/03/42/563160342.db2.gz CKODHKNZMAPUTK-UIFIKXQLSA-N 1 1 446.555 2.680 10 0 IFAEMO Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCC[NH+]1CCN(C)CC1 ZINC000064820202 568966957 /nfs/dbraw/zinc/96/69/57/568966957.db2.gz YJUJLJTZIPZZHT-UHFFFAOYSA-N 1 1 427.368 2.841 10 0 IFAEMO COc1ccnc(N2CCN(C3CC[NH+](Cc4ccc(C(F)(F)F)nc4)CC3)CC2)n1 ZINC000024974204 132225582 /nfs/dbraw/zinc/22/55/82/132225582.db2.gz QBPJCPMOYGAXLW-UHFFFAOYSA-N 1 1 436.482 2.686 10 0 IFAEMO CCOC(=O)c1n[nH]cc1CN1CCC[C@H]([N@H+]2CCc3cc(OC)c(OC)cc3C2)C1 ZINC000022913197 521596527 /nfs/dbraw/zinc/59/65/27/521596527.db2.gz RVBUGSURVWVXML-IBGZPJMESA-N 1 1 428.533 2.626 10 0 IFAEMO Cc1cc(C(=O)N2CCC(Oc3cccc(CN4CCC[N@@H+](C)CC4)c3)CC2)n(C)n1 ZINC000020773811 526239931 /nfs/dbraw/zinc/23/99/31/526239931.db2.gz FHANCULFTVJKRA-UHFFFAOYSA-N 1 1 425.577 2.550 10 0 IFAEMO Cc1cc(C(=O)N2CCC(Oc3cccc(C[N@@H+]4CCCN(C)CC4)c3)CC2)n(C)n1 ZINC000020773811 526239936 /nfs/dbraw/zinc/23/99/36/526239936.db2.gz FHANCULFTVJKRA-UHFFFAOYSA-N 1 1 425.577 2.550 10 0 IFAEMO Cc1cc(C(=O)N2CCC(Oc3cccc(C[N@H+]4CCCN(C)CC4)c3)CC2)n(C)n1 ZINC000020773811 526239941 /nfs/dbraw/zinc/23/99/41/526239941.db2.gz FHANCULFTVJKRA-UHFFFAOYSA-N 1 1 425.577 2.550 10 0 IFAEMO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@H+](C[C@H](O)Cc2ccccc2)CCO1 ZINC000034691668 555804503 /nfs/dbraw/zinc/80/45/03/555804503.db2.gz UZZJONFKYUBXRD-RPWUZVMVSA-N 1 1 426.532 2.982 10 0 IFAEMO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1C[N@@H+](C[C@H](O)Cc2ccccc2)CCO1 ZINC000034691668 555804506 /nfs/dbraw/zinc/80/45/06/555804506.db2.gz UZZJONFKYUBXRD-RPWUZVMVSA-N 1 1 426.532 2.982 10 0 IFAEMO Cc1ccc(Nc2cc(C)[nH+]c(N3CCN(C(=O)CNC(=O)c4ccccc4)CC3)n2)cc1 ZINC000224139515 568906578 /nfs/dbraw/zinc/90/65/78/568906578.db2.gz AKQKJPJIPVQNGG-UHFFFAOYSA-N 1 1 444.539 2.916 10 0 IFAEMO CC[NH+]1CCN(C(=O)CCN(CCOC)C(=O)c2cc(-c3cc(C)ccc3C)on2)CC1 ZINC000036015402 521662054 /nfs/dbraw/zinc/66/20/54/521662054.db2.gz CNFFJEKIPYRGDO-UHFFFAOYSA-N 1 1 442.560 2.601 10 0 IFAEMO C[NH+]1CCN(c2nc(-c3ccc(F)cc3)ncc2C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000036003195 523927739 /nfs/dbraw/zinc/92/77/39/523927739.db2.gz VXNGJSVTQQYEKD-UHFFFAOYSA-N 1 1 449.486 2.693 10 0 IFAEMO C[C@H](CC(=O)N1CC[NH+](Cc2ccccc2)CC1)CC1=NS(=O)(=O)c2ccccc2N1 ZINC000032961383 526228857 /nfs/dbraw/zinc/22/88/57/526228857.db2.gz QPPMHDDLTBVHMX-SFHVURJKSA-N 1 1 440.569 2.960 10 0 IFAEMO Cc1ccc(C)c(C[N@@H+]2C[C@H](Sc3nccn3C)C[C@H]2C(=O)N2CCCN(C)CC2)c1 ZINC000019148593 556707060 /nfs/dbraw/zinc/70/70/60/556707060.db2.gz FXMCEVYEYCVBGA-YADHBBJMSA-N 1 1 441.645 2.936 10 0 IFAEMO Cc1ccc(C)c(C[N@H+]2C[C@H](Sc3nccn3C)C[C@H]2C(=O)N2CCCN(C)CC2)c1 ZINC000019148593 556707065 /nfs/dbraw/zinc/70/70/65/556707065.db2.gz FXMCEVYEYCVBGA-YADHBBJMSA-N 1 1 441.645 2.936 10 0 IFAEMO Cc1ccc(C)c(CN2C[C@H](Sc3nccn3C)C[C@H]2C(=O)N2CCC[N@H+](C)CC2)c1 ZINC000019148593 556707068 /nfs/dbraw/zinc/70/70/68/556707068.db2.gz FXMCEVYEYCVBGA-YADHBBJMSA-N 1 1 441.645 2.936 10 0 IFAEMO Cc1ccc(C)c(CN2C[C@H](Sc3nccn3C)C[C@H]2C(=O)N2CCC[N@@H+](C)CC2)c1 ZINC000019148593 556707073 /nfs/dbraw/zinc/70/70/73/556707073.db2.gz FXMCEVYEYCVBGA-YADHBBJMSA-N 1 1 441.645 2.936 10 0 IFAEMO Cc1ccc2c(c1)nnn2C1CC[NH+](CC(=O)Nc2ccccc2N2CCOCC2)CC1 ZINC000004093380 562941654 /nfs/dbraw/zinc/94/16/54/562941654.db2.gz QOGUFYSIFAGJFQ-UHFFFAOYSA-N 1 1 434.544 2.852 10 0 IFAEMO CCc1nn([C@@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(=O)c2cc3occc3n21 ZINC000020416746 563024858 /nfs/dbraw/zinc/02/48/58/563024858.db2.gz JXSGNDWADNFDPJ-KRWDZBQOSA-N 1 1 433.512 2.710 10 0 IFAEMO C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2C[N@@H+](C)CCc2cnn(C)c2)C[C@H](C)O1 ZINC000023129688 563026961 /nfs/dbraw/zinc/02/69/61/563026961.db2.gz HRHGXOOYZKVYIR-IYBDPMFKSA-N 1 1 444.967 2.645 10 0 IFAEMO Cc1nc(-c2cccnc2N2CCC(C(=O)NCC[N@H+]3CCc4ccccc4C3)CC2)no1 ZINC000065227643 569118128 /nfs/dbraw/zinc/11/81/28/569118128.db2.gz ZUWYPDPUMVESLU-UHFFFAOYSA-N 1 1 446.555 2.831 10 0 IFAEMO CCn1c2ccccc2n(Cc2ccc(C(=O)NCC[N@H+]3CCCC[C@H]3C)cc2)c(=O)c1=O ZINC000033272617 569584640 /nfs/dbraw/zinc/58/46/40/569584640.db2.gz LPIMRSRHBSQLBR-LJQANCHMSA-N 1 1 448.567 2.836 10 0 IFAEMO COc1ccc(C[N@@H+]2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccc3)C2)cc1 ZINC000014742881 556455380 /nfs/dbraw/zinc/45/53/80/556455380.db2.gz KEWCVPGZFYFZEA-UHFFFAOYSA-N 1 1 446.551 2.971 10 0 IFAEMO COc1ccc(C[N@H+]2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccc3)C2)cc1 ZINC000014742881 556455382 /nfs/dbraw/zinc/45/53/82/556455382.db2.gz KEWCVPGZFYFZEA-UHFFFAOYSA-N 1 1 446.551 2.971 10 0 IFAEMO COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N@H+]3C[C@@H]2C[C@H](OC)[C@@H]1OC ZINC000001678575 562924486 /nfs/dbraw/zinc/92/44/86/562924486.db2.gz FPGCYQVKNKEGRQ-GWRJCSOLSA-N 1 1 428.529 2.935 10 0 IFAEMO COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N@@H+]3C[C@@H]2C[C@H](OC)[C@@H]1OC ZINC000001678575 562924488 /nfs/dbraw/zinc/92/44/88/562924488.db2.gz FPGCYQVKNKEGRQ-GWRJCSOLSA-N 1 1 428.529 2.935 10 0 IFAEMO C[C@@H]1CCN(C(=O)[C@@H]2CCN(Cc3ccccc3)C2=O)C[C@H]1N(C)c1[nH+]cnc2[nH]ccc21 ZINC000066258658 563160338 /nfs/dbraw/zinc/16/03/38/563160338.db2.gz CKODHKNZMAPUTK-DUXKGJEZSA-N 1 1 446.555 2.680 10 0 IFAEMO CN(CC1CCOCC1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012303509 522661849 /nfs/dbraw/zinc/66/18/49/522661849.db2.gz AENANKAIZZMLSN-RUZDIDTESA-N 1 1 449.595 2.894 10 0 IFAEMO CN(CC1CCOCC1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012303508 522662590 /nfs/dbraw/zinc/66/25/90/522662590.db2.gz AENANKAIZZMLSN-VWLOTQADSA-N 1 1 449.595 2.894 10 0 IFAEMO COc1ccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2CN(Cc2cccn2C)CC3)cc1 ZINC000034755932 555901089 /nfs/dbraw/zinc/90/10/89/555901089.db2.gz LTORVAJUOIRENJ-UHFFFAOYSA-N 1 1 448.571 2.926 10 0 IFAEMO CN(C(=O)CCn1cnc2ccccc2c1=O)[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000023430666 557092215 /nfs/dbraw/zinc/09/22/15/557092215.db2.gz CPKDOGBEIFVGSA-NRFANRHFSA-N 1 1 430.552 2.877 10 0 IFAEMO Cc1nn(C)c(NC(=O)CNCCC[N@@H+]2CCCC[C@@H]2C)c1C(=O)c1ccccc1F ZINC000005764980 562944598 /nfs/dbraw/zinc/94/45/98/562944598.db2.gz QUTKAZRSRKFOMI-INIZCTEOSA-N 1 1 429.540 2.891 10 0 IFAEMO Cc1nn(C)c(NC(=O)CNCCC[N@@H+]2CCCC[C@H]2C)c1C(=O)c1ccccc1F ZINC000005764981 562944630 /nfs/dbraw/zinc/94/46/30/562944630.db2.gz QUTKAZRSRKFOMI-MRXNPFEDSA-N 1 1 429.540 2.891 10 0 IFAEMO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@H+](C3CCCC3)C2)nn1 ZINC000012157263 522327515 /nfs/dbraw/zinc/32/75/15/522327515.db2.gz FDANNCCXWMLOTA-QUCCMNQESA-N 1 1 445.951 2.635 10 0 IFAEMO O=C(C[C@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1)NCCc1cscn1 ZINC000012591355 527152081 /nfs/dbraw/zinc/15/20/81/527152081.db2.gz RPIURUDRJMPCGR-QHCPKHFHSA-N 1 1 448.592 2.824 10 0 IFAEMO CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CC[N@H+](Cc1ccc3ccccc3c1)CC2 ZINC000011980634 556383545 /nfs/dbraw/zinc/38/35/45/556383545.db2.gz NNHJJINNOVDHRT-NRFANRHFSA-N 1 1 427.574 2.736 10 0 IFAEMO CCOC(=O)c1ccn(-c2cccc(NC(=O)C3CC[NH+](Cc4nccn4C)CC3)c2)n1 ZINC000048290100 557054770 /nfs/dbraw/zinc/05/47/70/557054770.db2.gz ONJGSRQKPRQRDW-UHFFFAOYSA-N 1 1 436.516 2.633 10 0 IFAEMO CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCC[N@H+]3CCCC[C@H]3C)c(O)c2c1 ZINC000008666603 562960518 /nfs/dbraw/zinc/96/05/18/562960518.db2.gz SDBYNBLYTKDRRD-MRXNPFEDSA-N 1 1 448.589 2.575 10 0 IFAEMO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCC[C@H](C(=O)NCCN2CCOCC2)C1 ZINC000020240867 569357768 /nfs/dbraw/zinc/35/77/68/569357768.db2.gz XUQFNZHJXJFAAY-IBGZPJMESA-N 1 1 446.979 2.964 10 0 IFAEMO CCc1ccc(C[N@H+](C)Cc2ccc(OC)c(OC[C@@H](O)CN3CCN(C)CC3)c2)cc1 ZINC000020541831 523920335 /nfs/dbraw/zinc/92/03/35/523920335.db2.gz HDPHOHHHZVXYSO-DEOSSOPVSA-N 1 1 441.616 2.877 10 0 IFAEMO CCc1ccc(C[N@@H+](C)Cc2ccc(OC)c(OC[C@@H](O)CN3CCN(C)CC3)c2)cc1 ZINC000020541831 523920341 /nfs/dbraw/zinc/92/03/41/523920341.db2.gz HDPHOHHHZVXYSO-DEOSSOPVSA-N 1 1 441.616 2.877 10 0 IFAEMO c1cc(CNCC[NH+]2CCCC2)n(-c2nnc(N3CCN(c4ccccc4)CC3)s2)c1 ZINC000020942766 526427238 /nfs/dbraw/zinc/42/72/38/526427238.db2.gz DGSXZEHILRMXLT-UHFFFAOYSA-N 1 1 437.617 2.841 10 0 IFAEMO Cc1nc(CCNC(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2cccc3ccccc32)sc1C ZINC000020877701 526817535 /nfs/dbraw/zinc/81/75/35/526817535.db2.gz PFBWKRYCZAKGBN-OAQYLSRUSA-N 1 1 436.581 2.963 10 0 IFAEMO Cc1nc(CCNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2cccc3ccccc32)sc1C ZINC000020877701 526817538 /nfs/dbraw/zinc/81/75/38/526817538.db2.gz PFBWKRYCZAKGBN-OAQYLSRUSA-N 1 1 436.581 2.963 10 0 IFAEMO CN1CC[NH+](Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)cc2)CC1 ZINC000022935274 563026423 /nfs/dbraw/zinc/02/64/23/563026423.db2.gz OIGYTQZVSAHUAD-UHFFFAOYSA-N 1 1 446.507 2.770 10 0 IFAEMO [NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000015721913 568811930 /nfs/dbraw/zinc/81/19/30/568811930.db2.gz RXOAVNPNUYMDPP-GOTSBHOMSA-N 1 1 427.508 2.799 10 0 IFAEMO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@H+](C[C@@H](O)Cc2ccccc2)CCO1 ZINC000169679316 568990844 /nfs/dbraw/zinc/99/08/44/568990844.db2.gz UZZJONFKYUBXRD-BJKOFHAPSA-N 1 1 426.532 2.982 10 0 IFAEMO O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1C[N@@H+](C[C@@H](O)Cc2ccccc2)CCO1 ZINC000169679316 568990845 /nfs/dbraw/zinc/99/08/45/568990845.db2.gz UZZJONFKYUBXRD-BJKOFHAPSA-N 1 1 426.532 2.982 10 0 IFAEMO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCC[C@@H](C(=O)NCCN2CCOCC2)C1 ZINC000020240865 569357721 /nfs/dbraw/zinc/35/77/21/569357721.db2.gz XUQFNZHJXJFAAY-LJQANCHMSA-N 1 1 446.979 2.964 10 0 IFAEMO O=C(C[C@@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1)NCCc1cscn1 ZINC000012591361 527100495 /nfs/dbraw/zinc/10/04/95/527100495.db2.gz RPIURUDRJMPCGR-HSZRJFAPSA-N 1 1 448.592 2.824 10 0 IFAEMO COC(=O)CC[C@H]1C[N@H+](C2CCN(C)CC2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000014973338 556467278 /nfs/dbraw/zinc/46/72/78/556467278.db2.gz XFSNNTPYIFLRCX-NZQKXSOJSA-N 1 1 446.611 2.686 10 0 IFAEMO CCn1ccnc1CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000012299899 523540122 /nfs/dbraw/zinc/54/01/22/523540122.db2.gz OWUXSMQKGXIGRY-HSZRJFAPSA-N 1 1 445.567 2.542 10 0 IFAEMO Cc1ccccc1C(=O)N1CCc2nc(N3CCCCC3)nc(N3CC[NH+](C)CC3)c2C1 ZINC000034677008 555795108 /nfs/dbraw/zinc/79/51/08/555795108.db2.gz IMGODGABVGDXOO-UHFFFAOYSA-N 1 1 434.588 2.726 10 0 IFAEMO CN1CC[NH+](Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1 ZINC000019862659 563023249 /nfs/dbraw/zinc/02/32/49/563023249.db2.gz OKWPNODGKOTLAT-UHFFFAOYSA-N 1 1 425.558 2.648 10 0 IFAEMO C[NH+]1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1 ZINC000019862659 563023250 /nfs/dbraw/zinc/02/32/50/563023250.db2.gz OKWPNODGKOTLAT-UHFFFAOYSA-N 1 1 425.558 2.648 10 0 IFAEMO CCc1nn([C@H](C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(=O)c2cc3occc3n21 ZINC000020416748 563024866 /nfs/dbraw/zinc/02/48/66/563024866.db2.gz JXSGNDWADNFDPJ-QGZVFWFLSA-N 1 1 433.512 2.710 10 0 IFAEMO CCC[C@]1(C2CCN(C(=O)C3=CCCC3)CC2)NC(=O)N(CC[C@H]2CCC[N@H+]2C)C1=O ZINC000015070573 569964923 /nfs/dbraw/zinc/96/49/23/569964923.db2.gz LJYGHHULSKRWIP-HYBUGGRVSA-N 1 1 430.593 2.910 10 0 IFAEMO COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CC[N@H+](C2CCCC2)C3)c1 ZINC000014744359 526109788 /nfs/dbraw/zinc/10/97/88/526109788.db2.gz FXRMUIXRPIBOMC-HXUWFJFHSA-N 1 1 438.572 2.838 10 0 IFAEMO CN(Cc1ccno1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000013636571 562998258 /nfs/dbraw/zinc/99/82/58/562998258.db2.gz QDAFGIJCGDKVDF-QHCPKHFHSA-N 1 1 432.524 2.656 10 0 IFAEMO CN(Cc1ccno1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000013636574 562998330 /nfs/dbraw/zinc/99/83/30/562998330.db2.gz QDAFGIJCGDKVDF-HSZRJFAPSA-N 1 1 432.524 2.656 10 0 IFAEMO 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