smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](Sc2ccncc2)C[C@H]1C(=O)NC(C)(C)C ZINC000003918440 561685445 /nfs/dbraw/zinc/68/54/45/561685445.db2.gz WVPSCZBMYQIZMS-QNRWOPMTSA-N 0 1 618.844 4.706 10 0 in-vitro KJAEMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(Br)cc3C)c21 ZINC000004732208 552473413 /nfs/dbraw/zinc/47/34/13/552473413.db2.gz VZAQAJUKIIJVKG-UHFFFAOYSA-N 0 1 502.228 4.620 10 0 KJAEMN Cc1cc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)ccc1Br ZINC000004732234 552473351 /nfs/dbraw/zinc/47/33/51/552473351.db2.gz SMVBJTOWJDBBAE-UHFFFAOYSA-N 0 1 514.239 4.620 10 0 KJAEMN Cc1cc(Br)ccc1NS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004732301 552473425 /nfs/dbraw/zinc/47/34/25/552473425.db2.gz GNWGICMQFAPEFL-UHFFFAOYSA-N 0 1 514.239 4.620 10 0 KJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(Br)c(C)c2)C[C@H]1C ZINC000004732326 552473427 /nfs/dbraw/zinc/47/34/27/552473427.db2.gz CUNWZNHIUNAYQD-LLVKDONJSA-N 0 1 502.228 4.618 10 0 KJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(Br)c(C)c2)C[C@@H]1C ZINC000004732327 552473335 /nfs/dbraw/zinc/47/33/35/552473335.db2.gz CUNWZNHIUNAYQD-NSHDSACASA-N 0 1 502.228 4.618 10 0 KJAEMN COc1ccc(C(OCC[N@H+]2CCC[C@@H](C(=O)[O-])C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000008036042 561704927 /nfs/dbraw/zinc/70/49/27/561704927.db2.gz VDLDUZLDZBVOAS-JOCHJYFZSA-N 0 1 505.611 4.818 10 0 KJAEMN O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3nc4ccccc4s3)CC2)N1CCc1ccccc1 ZINC000014543596 553518830 /nfs/dbraw/zinc/51/88/30/553518830.db2.gz HVRFVHOYBNLVIF-UHFFFAOYSA-N 0 1 511.651 4.733 10 0 KJAEMN COc1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015675839 553534058 /nfs/dbraw/zinc/53/40/58/553534058.db2.gz HVGDQQXOWMBZTE-IBGZPJMESA-N 0 1 500.437 4.698 10 0 biogenic KJAEMN COc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2Cl)cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000017576517 561756340 /nfs/dbraw/zinc/75/63/40/561756340.db2.gz CWBJXHYLZZJPBV-UHFFFAOYSA-N 0 1 543.450 4.605 10 0 KJAEMN CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000022463464 553742679 /nfs/dbraw/zinc/74/26/79/553742679.db2.gz SFRDINJBZFROJB-WQHUHPKTSA-N 0 1 595.854 4.700 10 0 biogenic KJAEMN CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000022463470 553742617 /nfs/dbraw/zinc/74/26/17/553742617.db2.gz SFRDINJBZFROJB-URODKANYSA-N 0 1 595.854 4.700 10 0 biogenic KJAEMN [NH3+][C@@H](Cc1cc(I)c(Oc2cc(Br)c(O)c(Br)c2)c(I)c1)C(=O)[O-] ZINC000027873520 561888464 /nfs/dbraw/zinc/88/84/64/561888464.db2.gz VYKUVPUUTYTWLY-LBPRGKRZSA-N 0 1 682.872 4.873 10 0 KJAEMN Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2c1 ZINC000028702764 561947179 /nfs/dbraw/zinc/94/71/79/561947179.db2.gz DYHVAHJSHIYCLL-UHFFFAOYSA-N 0 1 516.671 4.735 10 0 KJAEMN Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCCC4)cc3)nc12 ZINC000028957649 561983283 /nfs/dbraw/zinc/98/32/83/561983283.db2.gz NXTAONONNMIHOO-UHFFFAOYSA-N 0 1 553.088 4.819 10 0 KJAEMN Cc1cc(-c2c(Cl)ccc(O)c2F)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 ZINC000028957688 561983246 /nfs/dbraw/zinc/98/32/46/561983246.db2.gz CSXVLYGUGWXOAL-UHFFFAOYSA-N 0 1 557.051 4.616 10 0 KJAEMN Cc1cc(-c2cc(O)ccc2Br)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 ZINC000028957698 561983296 /nfs/dbraw/zinc/98/32/96/561983296.db2.gz AJVISBGKRJRTQV-UHFFFAOYSA-N 0 1 583.512 4.586 10 0 KJAEMN Cc1cc(-c2cccc3[nH]ccc32)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 ZINC000028957706 561983415 /nfs/dbraw/zinc/98/34/15/561983415.db2.gz SFYPWBCTUYQPBH-UHFFFAOYSA-N 0 1 527.654 4.599 10 0 KJAEMN Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)NCCN4CCCC4)c3)nnc2c1 ZINC000034638340 562039414 /nfs/dbraw/zinc/03/94/14/562039414.db2.gz ARKFBOXVXRCIDN-UHFFFAOYSA-N 0 1 516.671 4.735 10 0 KJAEMN O=C(Cc1ccc(Cl)cc1Cl)N1CCc2n[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)c2C1 ZINC000034809822 554009456 /nfs/dbraw/zinc/00/94/56/554009456.db2.gz ARYOBBIATPFLGJ-UHFFFAOYSA-N 0 1 511.453 4.939 10 0 KJAEMN O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2n[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)c2C1 ZINC000034809823 554009528 /nfs/dbraw/zinc/00/95/28/554009528.db2.gz QJBDLLYUHNQUAE-UHFFFAOYSA-N 0 1 511.453 4.939 10 0 KJAEMN Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1 ZINC000034830380 554015394 /nfs/dbraw/zinc/01/53/94/554015394.db2.gz LOVVWSGIRWKBJK-KDYSTLNUSA-N 0 1 505.659 4.906 10 0 KJAEMN Cc1ccccc1[C@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1 ZINC000034830381 554015222 /nfs/dbraw/zinc/01/52/22/554015222.db2.gz LOVVWSGIRWKBJK-IDISGSTGSA-N 0 1 505.659 4.906 10 0 KJAEMN Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 ZINC000034830420 554015802 /nfs/dbraw/zinc/01/58/02/554015802.db2.gz DSHUDMVSWFKBJA-KDYSTLNUSA-N 0 1 505.659 4.906 10 0 KJAEMN Cc1ccccc1[C@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 ZINC000034830421 554015554 /nfs/dbraw/zinc/01/55/54/554015554.db2.gz DSHUDMVSWFKBJA-IDISGSTGSA-N 0 1 505.659 4.906 10 0 KJAEMN C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F ZINC000034830542 554015965 /nfs/dbraw/zinc/01/59/65/554015965.db2.gz CEVWKYUFMKFVRU-WINIVTDRSA-N 0 1 509.622 4.737 10 0 KJAEMN C[C@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F ZINC000034830543 554016154 /nfs/dbraw/zinc/01/61/54/554016154.db2.gz CEVWKYUFMKFVRU-PPHZAIPVSA-N 0 1 509.622 4.737 10 0 KJAEMN CCc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)c(C(=O)NCCCOC)c2)cc1 ZINC000035707324 554065196 /nfs/dbraw/zinc/06/51/96/554065196.db2.gz LGTDCPDPEPFSSC-UHFFFAOYSA-N 0 1 514.670 4.590 10 0 KJAEMN CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1 ZINC000043176687 562646645 /nfs/dbraw/zinc/64/66/45/562646645.db2.gz LJKJYKWDLJUZHA-UHFFFAOYSA-N 0 1 502.972 5.000 10 0 KJAEMN Cc1ccc(-c2ccnc(Nc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)cn1 ZINC000049018631 562663314 /nfs/dbraw/zinc/66/33/14/562663314.db2.gz AFMXVBAHMGWYAZ-UHFFFAOYSA-N 0 1 507.642 4.899 10 0 KJAEMN CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc5c(cnn5CC(F)(F)F)c(N5C[C@H]6CC[C@@H](C5)O6)n4)cc3)cc2)CC1 ZINC000049694812 562669793 /nfs/dbraw/zinc/66/97/93/562669793.db2.gz IZEKUGZAKDZVTI-PLQXJYEYSA-N 0 1 621.668 4.819 10 0 KJAEMN CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)[NH2+]C[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1 ZINC000064490563 562705932 /nfs/dbraw/zinc/70/59/32/562705932.db2.gz YPHDIMUXXABSSO-YTTGMZPUSA-N 0 1 617.768 4.640 10 0 investigational KJAEMN C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 ZINC000066102467 562711500 /nfs/dbraw/zinc/71/15/00/562711500.db2.gz MJCMZCKWGQIJNV-UHFFFAOYSA-N 0 1 511.051 4.910 10 0 KJAEMN COc1ccccc1-c1cc([C@H]2C[N@H+]3CC[C@H]2C[C@@H]3CN(Cc2ccccn2)Cc2ccccn2)n(C)n1 ZINC000067870604 571360823 /nfs/dbraw/zinc/36/08/23/571360823.db2.gz JQRMKQFUFBSGER-AQHOXQCLSA-N 0 1 508.670 4.766 10 0 biogenic KJAEMN COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H](N3CCOCC3)C[C@@H](c3ccc(OC(F)(F)F)cc3)N21 ZINC000067879216 291866499 /nfs/dbraw/zinc/86/64/99/291866499.db2.gz BYONBFPPUQGKIB-TZAMREQXSA-N 0 1 529.559 4.743 10 0 KJAEMN Cc1cc(-c2c(Cl)ccc(O)c2F)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCCC4)cc3)nc12 ZINC000096167824 562790684 /nfs/dbraw/zinc/79/06/84/562790684.db2.gz TUSPWWFNLLJPQM-UHFFFAOYSA-N 0 1 571.078 4.958 10 0 KJAEMN Cc1ccc(C)c(N2CCN(CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3Cl)CC2)c1 ZINC000101051781 554568653 /nfs/dbraw/zinc/56/86/53/554568653.db2.gz QRVXZTXLHTVJGM-UHFFFAOYSA-N 0 1 612.178 4.624 10 0 KJAEMN Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCN3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)c(C)c1 ZINC000101340990 554735357 /nfs/dbraw/zinc/73/53/57/554735357.db2.gz UUUTZJARNODUSR-NDEPHWFRSA-N 0 1 555.741 4.683 10 0 KJAEMN Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCN3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)c(C)c1 ZINC000101340992 554735307 /nfs/dbraw/zinc/73/53/07/554735307.db2.gz UUUTZJARNODUSR-MUUNZHRXSA-N 0 1 555.741 4.683 10 0 KJAEMN CCOC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3cc2CNCc2cccc(C(F)(F)F)c2)CC1 ZINC000101769480 554837428 /nfs/dbraw/zinc/83/74/28/554837428.db2.gz ZKTYZHVMFBUJIP-UHFFFAOYSA-N 0 1 532.563 4.839 10 0 KJAEMN C[N@@H+](Cc1ccc(OCCN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000102660550 555000136 /nfs/dbraw/zinc/00/01/36/555000136.db2.gz MUCDNCKLDRACOZ-UHFFFAOYSA-N 0 1 571.168 4.967 10 0 KJAEMN Cc1ccccc1[C@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1 ZINC000105060362 571390859 /nfs/dbraw/zinc/39/08/59/571390859.db2.gz LOVVWSGIRWKBJK-ZBLYBZFDSA-N 0 1 505.659 4.906 10 0 KJAEMN Cc1ccccc1[C@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 ZINC000105061383 571390957 /nfs/dbraw/zinc/39/09/57/571390957.db2.gz DSHUDMVSWFKBJA-ZBLYBZFDSA-N 0 1 505.659 4.906 10 0 KJAEMN C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F ZINC000105061428 571391087 /nfs/dbraw/zinc/39/10/87/571391087.db2.gz CEVWKYUFMKFVRU-XHCCPWGMSA-N 0 1 509.622 4.737 10 0 KJAEMN COC(=O)c1ccc2c(c1)CCC[C@]2(O)c1ncc(-c2cc(C)cc(Nc3cc(-c4cn[nH]n4)ccn3)n2)s1 ZINC000142326379 562834169 /nfs/dbraw/zinc/83/41/69/562834169.db2.gz KYOKZCMUFJYEJO-MUUNZHRXSA-N 0 1 539.621 4.796 10 0 KJAEMN C=CC(=O)Nc1cc2c(cc1OCCNCC(C)=O)ncnc2Nc1cc(Cl)c(Br)cc1F ZINC000143005418 562834500 /nfs/dbraw/zinc/83/45/00/562834500.db2.gz MLSWVVZNGKLNPB-UHFFFAOYSA-N 0 1 536.789 4.610 10 0 KJAEMN C[NH+]1CCN(c2ccc3[nH]c(-c4ccc5nc(-c6cccc(OCCCC(=O)[O-])c6)[nH]c5c4)nc3c2)CC1 ZINC000196177520 571564134 /nfs/dbraw/zinc/56/41/34/571564134.db2.gz QXQZJBBLMSBZHP-UHFFFAOYSA-N 0 1 510.598 4.769 10 0 KJAEMN Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2ccc(C(=O)Nc3nn[nH]n3)o2)c(=O)[nH]c1=S ZINC000199859408 961673655 /nfs/dbraw/zinc/67/36/55/961673655.db2.gz PVKNPGQAFNALOI-UHFFFAOYSA-N 0 1 537.605 4.593 10 0 in-vitro KJAEMN C[C@H]1CN(C(=O)CCN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F ZINC000245343024 572237407 /nfs/dbraw/zinc/23/74/07/572237407.db2.gz CEVWKYUFMKFVRU-UZTOHYMASA-N 0 1 509.622 4.737 10 0 KJAEMN Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 ZINC000248062102 572252967 /nfs/dbraw/zinc/25/29/67/572252967.db2.gz DSHUDMVSWFKBJA-JIPXPUAJSA-N 0 1 505.659 4.906 10 0 KJAEMN Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1 ZINC000248088040 572253482 /nfs/dbraw/zinc/25/34/82/572253482.db2.gz LOVVWSGIRWKBJK-JIPXPUAJSA-N 0 1 505.659 4.906 10 0 KJAEMN O=C([O-])Cn1nnc(-c2ccc(C[N@@H+](CCCCOc3ccc(C[NH+]4CCCC4)cc3)CCc3ccccc3)cc2)n1 ZINC000257373391 572322373 /nfs/dbraw/zinc/32/23/73/572322373.db2.gz XERATECPNBWJFP-UHFFFAOYSA-N 0 1 568.722 4.924 10 0 KJAEMN