smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]1CN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC[N@H+]1C ZINC000013607719 562997610 /nfs/dbraw/zinc/99/76/10/562997610.db2.gz VPWBEIUMAJCDIT-FIPFOOKPSA-N 1 1 427.592 5.075 1 10 IKCFMO CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(Cl)cccc12 ZINC000027722081 563045891 /nfs/dbraw/zinc/04/58/91/563045891.db2.gz IXMVPHOQILTMNY-UHFFFAOYSA-N 1 1 440.956 5.223 1 10 IKCFMO Cc1c(C)c(NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)ccc1/N=N/c1cccc(C(F)(F)F)c1 ZINC000032011118 563083916 /nfs/dbraw/zinc/08/39/16/563083916.db2.gz KLBSYEXWWJCNMB-GNTNMLBSSA-N 1 1 444.545 7.414 1 10 IKCFMO CC[C@@H]1CN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC[N@H+]1C ZINC000034633737 563086617 /nfs/dbraw/zinc/08/66/17/563086617.db2.gz VPWBEIUMAJCDIT-QDPGVEIFSA-N 1 1 427.592 5.075 1 10 IKCFMO CCC[N@@H+](CCCCNc1ccnc2cc(Cl)ccc21)Cc1cccc(OC)c1O ZINC000036474194 563095407 /nfs/dbraw/zinc/09/54/07/563095407.db2.gz BSJPOHQJMGQRJX-UHFFFAOYSA-N 1 1 427.976 5.707 1 10 IKCFMO COc1cccc(C[N@H+]2CCC[C@@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O ZINC000045211301 563125409 /nfs/dbraw/zinc/12/54/09/563125409.db2.gz XXXMKWLMRIPOOM-HSZRJFAPSA-N 1 1 439.502 5.450 1 10 IKCFMO CC[NH+](CC)Cc1cc(Nc2c3ccc(Cl)cc3nc3cccc(OC)c32)ccc1O ZINC000045322828 563130586 /nfs/dbraw/zinc/13/05/86/563130586.db2.gz YQACLROGKNKFMN-UHFFFAOYSA-N 1 1 435.955 6.341 1 10 IKCFMO Oc1cc2c(cc1O)C[N@@H+](CC[C@@H](Oc1ccccc1C(F)(F)F)c1ccccc1)CC2 ZINC000013530664 562992073 /nfs/dbraw/zinc/99/20/73/562992073.db2.gz KCMGKHORSUDFCC-HSZRJFAPSA-N 1 1 443.465 5.685 1 10 IKCFMO Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CC[N@H+]3CCCC[C@H]3C2)cc1 ZINC000013607707 562997518 /nfs/dbraw/zinc/99/75/18/562997518.db2.gz ZGHFWBDHZZKWSI-LITSAYRRSA-N 1 1 439.603 5.219 1 10 in-vivo IKCFMO Oc1cc2c(c(Cl)c1O)CC[N@@H+](Cc1ccc(C(F)(F)F)cc1)C[C@H]2c1ccccc1 ZINC000027107018 563039908 /nfs/dbraw/zinc/03/99/08/563039908.db2.gz YITDINSHMOIMHM-FQEVSTJZSA-N 1 1 447.884 5.960 1 10 IKCFMO Cc1ccc(-c2cc(Nc3ccc(O)c(CN4CC[NH+](C)CC4)c3)c3ccccc3n2)cc1 ZINC000028244527 563052125 /nfs/dbraw/zinc/05/21/25/563052125.db2.gz PHZGTXBOMBLHIH-UHFFFAOYSA-N 1 1 438.575 5.407 1 10 IKCFMO Nc1ccc(CCC[NH+]2CCN(CCCCn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000040431128 563103565 /nfs/dbraw/zinc/10/35/65/563103565.db2.gz JELNYWZNGODLTO-UHFFFAOYSA-N 1 1 440.635 5.407 1 10 IKCFMO O=C(C(=O)c1ccc(Nc2cc[nH+]c3cc(-c4ccccn4)ccc23)cc1)c1ccccc1 ZINC000045209811 563125192 /nfs/dbraw/zinc/12/51/92/563125192.db2.gz RFNBCWUELPZJQJ-UHFFFAOYSA-N 1 1 429.479 6.106 1 10 IKCFMO S=C(NNc1c2ccccc2[nH+]c2ccccc21)Nc1c2ccccc2nc2ccccc21 ZINC000095579613 563187052 /nfs/dbraw/zinc/18/70/52/563187052.db2.gz VQIATTQAOICZLJ-UHFFFAOYSA-N 1 1 445.551 6.403 1 10 IKCFMO O=C1/C(=C/c2ccco2)SC(=S)N1CCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000095588817 563189470 /nfs/dbraw/zinc/18/94/70/563189470.db2.gz WLAVMMJCCZRBGM-UYRXBGFRSA-N 1 1 443.981 5.575 1 10 IKCFMO COc1cc2c(cc1Cl)CC[N@@H+](C/C=C/c1ccc(N(C)C)cc1)C[C@@H]2c1ccccc1 ZINC000003810261 562938404 /nfs/dbraw/zinc/93/84/04/562938404.db2.gz UIOPJHSPYPVYDX-DIJOXEGBSA-N 1 1 447.022 6.118 1 10 IKCFMO Oc1cc2c(c(Cl)c1O)CC[N@@H+](Cc1ccc(C(F)(F)F)cc1)C[C@@H]2c1ccccc1 ZINC000027107015 563039893 /nfs/dbraw/zinc/03/98/93/563039893.db2.gz YITDINSHMOIMHM-HXUWFJFHSA-N 1 1 447.884 5.960 1 10 IKCFMO Cc1c(C[NH+]2CCN(C)CC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1 ZINC000036471946 563095301 /nfs/dbraw/zinc/09/53/01/563095301.db2.gz IJIBPPFCGDLFIP-UHFFFAOYSA-N 1 1 432.370 5.646 1 10 IKCFMO COc1ccc2c(c1)[C@@]1(CC=C(C)C)CC[N@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000040835641 563107275 /nfs/dbraw/zinc/10/72/75/563107275.db2.gz BOTUNKZALQDRDH-LOYHVIPDSA-N 1 1 438.615 6.542 1 10 IKCFMO COc1cccc(C[N@H+]2CCC[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O ZINC000045211297 563125383 /nfs/dbraw/zinc/12/53/83/563125383.db2.gz XXXMKWLMRIPOOM-QHCPKHFHSA-N 1 1 439.502 5.450 1 10 IKCFMO CN(C)c1ccc(C[N@@H+](C)Cc2ccc(CNc3ccnc4cc(Cl)ccc43)cc2)cc1 ZINC000068201387 563161224 /nfs/dbraw/zinc/16/12/24/563161224.db2.gz YBRHLLPXLSFEMI-UHFFFAOYSA-N 1 1 445.010 6.198 1 10 IKCFMO CC[N@H+]1CCN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)C[C@@H]1C ZINC000013607715 562997448 /nfs/dbraw/zinc/99/74/48/562997448.db2.gz CQMHXNWJGFZDKE-KMRXNPHXSA-N 1 1 427.592 5.075 1 10 IKCFMO CS(=O)(=O)Nc1ccc(Nc2c3ccc(Cl)cc3[nH+]c3cc(Cl)ccc32)cc1 ZINC000026847367 563037611 /nfs/dbraw/zinc/03/76/11/563037611.db2.gz DTSSDCZMUXAHOV-UHFFFAOYSA-N 1 1 432.332 5.810 1 10 IKCFMO CNC(=O)c1cccc2c(Nc3ccc(NC(=O)OC)cc3NC)c3cccc(C)c3[nH+]c12 ZINC000029341044 563078494 /nfs/dbraw/zinc/07/84/94/563078494.db2.gz DSZDSSLJOQKHPV-UHFFFAOYSA-N 1 1 443.507 5.020 1 10 IKCFMO CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(Cl)cccc12 ZINC000029466426 563080408 /nfs/dbraw/zinc/08/04/08/563080408.db2.gz AGOQYSVMJNFXQA-UHFFFAOYSA-N 1 1 426.929 5.198 1 10 IKCFMO C[N@H+]1CCc2cc(-c3cccc4c5ccccc5oc43)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000040880686 563109829 /nfs/dbraw/zinc/10/98/29/563109829.db2.gz XIJMIVGGWJHATO-HSZRJFAPSA-N 1 1 433.507 6.416 1 10 IKCFMO Cc1ccc(O)c(C[N@H+]2CCC[C@@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1 ZINC000045210099 563125218 /nfs/dbraw/zinc/12/52/18/563125218.db2.gz SZISNXWNKXTRNA-HXUWFJFHSA-N 1 1 437.530 5.997 1 10 IKCFMO CC[NH+]1CCN(c2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc43)cc2)CC1 ZINC000095572944 563184951 /nfs/dbraw/zinc/18/49/51/563184951.db2.gz MNYIOGRNTCTHGP-UHFFFAOYSA-N 1 1 446.982 5.936 1 10 IKCFMO COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(C[NH+]4CCCCC4)cc3)c2c1 ZINC000095577135 563186198 /nfs/dbraw/zinc/18/61/98/563186198.db2.gz NIVNKMPXQVXFGP-UHFFFAOYSA-N 1 1 431.967 6.780 1 10 IKCFMO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCC[N@@H+](Cc2ccccc2O)C1 ZINC000020997381 563025216 /nfs/dbraw/zinc/02/52/16/563025216.db2.gz SWVVBFNORMPBJE-QHCPKHFHSA-N 1 1 436.559 5.599 1 10 IKCFMO C[NH+]1CCN(Cc2cc(Nc3cc(-c4ccc(F)cc4)nc4ccccc43)ccc2O)CC1 ZINC000028246430 563052135 /nfs/dbraw/zinc/05/21/35/563052135.db2.gz DLNAFUCSQOMWRU-UHFFFAOYSA-N 1 1 442.538 5.238 1 10 IKCFMO CC(=O)Nc1ccc(O)c(C[N@H+](CCCNc2ccnc3cc(Cl)ccc32)C(C)C)c1 ZINC000029135560 563076192 /nfs/dbraw/zinc/07/61/92/563076192.db2.gz CWZXIVXPDZXTIT-UHFFFAOYSA-N 1 1 440.975 5.265 1 10 IKCFMO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(Cl)cccc12 ZINC000029479161 563081076 /nfs/dbraw/zinc/08/10/76/563081076.db2.gz CFNPAJVHZJVQEQ-UHFFFAOYSA-N 1 1 427.913 5.165 1 10 IKCFMO CCC[N@@H+](CCCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC)ccc1O ZINC000036474059 563095469 /nfs/dbraw/zinc/09/54/69/563095469.db2.gz LMPPYFMKMWPFIG-UHFFFAOYSA-N 1 1 427.976 5.707 1 10 IKCFMO COc1ccc2c(c1)[C@@]1(CC=C(C)C)CC[N@H+](Cc3ccccc3)[C@H]1N2Cc1ccccc1 ZINC000058520158 563143943 /nfs/dbraw/zinc/14/39/43/563143943.db2.gz BOTUNKZALQDRDH-XZWHSSHBSA-N 1 1 438.615 6.542 1 10 IKCFMO O[C@H]1C[N@@H+](Cc2ccc(N3CCCCC3)cc2)CCc2cc(OCc3ccccc3)ccc21 ZINC000064559500 563156099 /nfs/dbraw/zinc/15/60/99/563156099.db2.gz UQNIKTWWOSENPX-LJAQVGFWSA-N 1 1 442.603 5.348 1 10 IKCFMO Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1ccc(N2CC[N@H+]3CCCC[C@@H]3C2)cc1 ZINC000011688978 132338615 /nfs/dbraw/zinc/33/86/15/132338615.db2.gz ZGHFWBDHZZKWSI-UHSQPCAPSA-N 1 1 439.603 5.219 1 10 IKCFMO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCC[N@@H+](Cc2ccccc2O)C1 ZINC000020997379 563025250 /nfs/dbraw/zinc/02/52/50/563025250.db2.gz SWVVBFNORMPBJE-HSZRJFAPSA-N 1 1 436.559 5.599 1 10 IKCFMO C[N@H+]1C[C@H](C(=O)OC2CCCCC2)C[C@H]2c3cccc4c3c(cn4Cc3ccccc3)C[C@@H]21 ZINC000027518857 563042581 /nfs/dbraw/zinc/04/25/81/563042581.db2.gz KCGKCOSXAOFVQE-PWMMPXSUSA-N 1 1 442.603 5.526 1 10 IKCFMO Fc1ccc(/N=N/c2ccc(NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)c3c2CCCC3)c(F)c1 ZINC000032011119 563083921 /nfs/dbraw/zinc/08/39/21/563083921.db2.gz JKLNRWVAVBOHED-PJNPWKEYSA-N 1 1 438.566 6.935 1 10 IKCFMO Cc1c(C[NH+]2CCN(C)CC2)cc(-c2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl ZINC000036472084 563095312 /nfs/dbraw/zinc/09/53/12/563095312.db2.gz ZBQNJUMHVSSJLK-UHFFFAOYSA-N 1 1 432.370 5.646 1 10 IKCFMO COc1ccc2c(c1)[C@]1(CC=C(C)C)CC[N@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000040835639 563107230 /nfs/dbraw/zinc/10/72/30/563107230.db2.gz BOTUNKZALQDRDH-IHLOFXLRSA-N 1 1 438.615 6.542 1 10 IKCFMO COc1ccc2nc3cc(Cl)ccc3c(Nc3cccc(N4CC[NH+](C)CC4)c3)c2c1 ZINC000040895562 563110360 /nfs/dbraw/zinc/11/03/60/563110360.db2.gz ZONHGCWWESPZLG-UHFFFAOYSA-N 1 1 432.955 5.545 1 10 IKCFMO CN(C)c1ccc(C[N@@H+](C)Cc2cccc(CNc3ccnc4cc(Cl)ccc43)c2)cc1 ZINC000072121438 563163894 /nfs/dbraw/zinc/16/38/94/563163894.db2.gz YONNUBSFTARJBA-UHFFFAOYSA-N 1 1 445.010 6.198 1 10 IKCFMO CN(C)c1ccc(/C=C/C[N@H+]2CCc3cc(Cl)c(O)cc3[C@@H](c3ccccc3)C2)cc1 ZINC000003810259 562938359 /nfs/dbraw/zinc/93/83/59/562938359.db2.gz WNLBCBQNLPTEAJ-ZHBSTKLQSA-N 1 1 432.995 5.815 1 10 IKCFMO CC[C@H]1CN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC[N@H+]1C ZINC000034633738 563086672 /nfs/dbraw/zinc/08/66/72/563086672.db2.gz VPWBEIUMAJCDIT-NEKDWFFYSA-N 1 1 427.592 5.075 1 10 IKCFMO Cc1ccc(O)c(C[N@H+]2CCC[C@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1 ZINC000045210094 563125162 /nfs/dbraw/zinc/12/51/62/563125162.db2.gz SZISNXWNKXTRNA-FQEVSTJZSA-N 1 1 437.530 5.997 1 10 IKCFMO CCc1c(C[NH+]2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000045255691 563127318 /nfs/dbraw/zinc/12/73/18/563127318.db2.gz MUBGVUXFJWJFGJ-UHFFFAOYSA-N 1 1 428.407 5.761 1 10 IKCFMO COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CC[NH+](C)CC4)cc3)c2c1 ZINC000053190760 563141167 /nfs/dbraw/zinc/14/11/67/563141167.db2.gz NMDDEXFRYBASBH-UHFFFAOYSA-N 1 1 432.955 5.545 1 10 IKCFMO O[C@@H]1C[N@@H+](Cc2ccc(N3CCCCC3)cc2)CCc2cc(OCc3ccccc3)ccc21 ZINC000064559501 563156051 /nfs/dbraw/zinc/15/60/51/563156051.db2.gz UQNIKTWWOSENPX-GDLZYMKVSA-N 1 1 442.603 5.348 1 10 IKCFMO CN(C)c1ccc(C[N@@H+](C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc32)cc1 ZINC000072121466 563163880 /nfs/dbraw/zinc/16/38/80/563163880.db2.gz WTIFQAKTZKFXFJ-UHFFFAOYSA-N 1 1 445.010 6.198 1 10 IKCFMO Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CC[N@H+]3CCCC[C@@H]3C2)cc1 ZINC000006716968 132278401 /nfs/dbraw/zinc/27/84/01/132278401.db2.gz ZGHFWBDHZZKWSI-GGXMVOPNSA-N 1 1 439.603 5.219 1 10 in-vivo IKCFMO CN(C)c1ccc(/C=C/C[N@H+]2CCc3cc(Cl)c(O)cc3[C@H](c3ccccc3)C2)cc1 ZINC000001541363 562922668 /nfs/dbraw/zinc/92/26/68/562922668.db2.gz WNLBCBQNLPTEAJ-NPJCXYKHSA-N 1 1 432.995 5.815 1 10 IKCFMO COc1cc2c(cc1Cl)CC[N@@H+](C/C=C/c1ccc(N(C)C)cc1)C[C@H]2c1ccccc1 ZINC000001541365 562922679 /nfs/dbraw/zinc/92/26/79/562922679.db2.gz UIOPJHSPYPVYDX-GJTXFRBNSA-N 1 1 447.022 6.118 1 10 IKCFMO Oc1cc2c(cc1O)C[N@@H+](CC[C@H](Oc1ccccc1C(F)(F)F)c1ccccc1)CC2 ZINC000013530667 562992087 /nfs/dbraw/zinc/99/20/87/562992087.db2.gz KCMGKHORSUDFCC-QHCPKHFHSA-N 1 1 443.465 5.685 1 10 IKCFMO CC[C@@H]1CN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC[N@H+]1C ZINC000013607717 562997590 /nfs/dbraw/zinc/99/75/90/562997590.db2.gz VPWBEIUMAJCDIT-LXFBAYGMSA-N 1 1 427.592 5.075 1 10 IKCFMO C[N@H+]1C[C@H](C(=O)OC2CCCCC2)C[C@@H]2c3cccc4c3c(cn4Cc3ccccc3)C[C@@H]21 ZINC000027518858 563042608 /nfs/dbraw/zinc/04/26/08/563042608.db2.gz KCGKCOSXAOFVQE-JBBQQGGESA-N 1 1 442.603 5.526 1 10 IKCFMO C[N@H+]1C[C@H](C(=O)NC2CCCCC2)C[C@@H]2c3cccc4c3c(cn4Cc3ccccc3)C[C@H]21 ZINC000027729901 563046123 /nfs/dbraw/zinc/04/61/23/563046123.db2.gz OHHXFCFYUCVKBC-AVPJRLCVSA-N 1 1 441.619 5.099 1 10 IKCFMO Fc1ccc(F)c(/N=N/c2ccc(NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)c3c2CCCC3)c1 ZINC000032011120 563083927 /nfs/dbraw/zinc/08/39/27/563083927.db2.gz NRYPQEYHVKMSLF-PJNPWKEYSA-N 1 1 438.566 6.935 1 10 IKCFMO CC[N@H+]1CCN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3ccccc3)cc2)C[C@@H]1C ZINC000034633739 563086723 /nfs/dbraw/zinc/08/67/23/563086723.db2.gz CQMHXNWJGFZDKE-RBTNQOKQSA-N 1 1 427.592 5.075 1 10 IKCFMO COc1ccc(C)cc1NC(=O)OC1C[C@H]2CCC[C@@H](C1)[N@@H+]2Cc1ccc(N(C)C)cc1 ZINC000040935809 563112761 /nfs/dbraw/zinc/11/27/61/563112761.db2.gz LLKXKYKXJPUWCM-AIZNXBIQSA-N 1 1 437.584 5.204 1 10 IKCFMO