smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccccc4F)CC3)cc21 ZINC000000686337 132229206 /nfs/dbraw/zinc/22/92/06/132229206.db2.gz ZGOVZBHDWPEHRL-UHFFFAOYSA-N 0 2 441.434 2.960 50 0 IFAALN COc1ccccc1N1CCN(C(=O)c2c[nH]c3c(c(C)nn3-c3ccccc3)c2=O)CC1 ZINC000009316359 132230210 /nfs/dbraw/zinc/23/02/10/132230210.db2.gz NKHGPJSICHNNJE-UHFFFAOYSA-N 0 2 443.507 2.993 50 0 IFAALN COc1cccc(N2CCN(C(=O)c3ccc4nc(NS(C)(=O)=O)sc4c3)CC2)c1 ZINC000013727810 132354209 /nfs/dbraw/zinc/35/42/09/132354209.db2.gz OCKQWCHZHSSXFH-UHFFFAOYSA-N 0 2 446.554 2.639 50 0 IFAALN CC(=O)c1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)cc1 ZINC000020560503 518385345 /nfs/dbraw/zinc/38/53/45/518385345.db2.gz KOBVCOGTUAVYSV-UHFFFAOYSA-N 0 2 441.490 2.943 50 0 IFAALN COc1ccc(CCNC(=O)c2csc(NS(=O)(=O)c3ccc(OC)cc3)n2)cc1 ZINC000012628237 523972226 /nfs/dbraw/zinc/97/22/26/523972226.db2.gz AHCKUTMIMZSPSC-UHFFFAOYSA-N 0 2 447.538 2.934 50 0 IFAALN COc1cccc(NC(=O)CSc2nnc(-c3ccccc3NC(C)=O)c(=O)[nH]2)c1 ZINC000035377941 526180863 /nfs/dbraw/zinc/18/08/63/526180863.db2.gz MWHLWXDZRULRIA-UHFFFAOYSA-N 0 2 425.470 2.942 50 0 IFAALN O=C(c1ccco1)N1CCN([C@@H](c2ccc(F)cc2)C2Sc3ncnn3C2=O)CC1 ZINC000022609754 526831158 /nfs/dbraw/zinc/83/11/58/526831158.db2.gz LNBUDALEZPGFSM-INIZCTEOSA-N 0 2 427.461 2.776 50 0 IFAALN CCC(NCc1cc(OC)cc(OC)c1)=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000001272543 535226200 /nfs/dbraw/zinc/22/62/00/535226200.db2.gz SZAJFLWFSRODKU-FMQUCBEESA-N 0 2 439.468 2.749 50 0 IFAALN COc1cc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[nH]2)cc(OC)c1OC ZINC000034767978 555907495 /nfs/dbraw/zinc/90/74/95/555907495.db2.gz VNOUOCLHNXUJDN-UHFFFAOYSA-N 0 2 442.447 2.658 50 0 IFAALN COc1ccc(CCNC(=O)CCc2nnc(-c3cccc(F)c3)[nH]c2=O)cc1OC ZINC000034768550 555907553 /nfs/dbraw/zinc/90/75/53/555907553.db2.gz BAUVZJKUSXWWMH-UHFFFAOYSA-N 0 2 426.448 2.692 50 0 IFAALN O=C(CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCN(c2ccccc2)CC1 ZINC000002975372 556153137 /nfs/dbraw/zinc/15/31/37/556153137.db2.gz GUPKRCARXJWFBD-UHFFFAOYSA-N 0 2 438.509 2.527 50 0 IFAALN COc1cccc(CNC(=O)CCCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)c1 ZINC000002975231 556153176 /nfs/dbraw/zinc/15/31/76/556153176.db2.gz JOSUAWPUTPCPGS-UHFFFAOYSA-N 0 2 427.482 2.893 50 0 IFAALN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1F ZINC000013990291 556352782 /nfs/dbraw/zinc/35/27/82/556352782.db2.gz GMFOTPMCFDENJY-UHFFFAOYSA-N 0 2 443.503 2.892 50 0 IFAALN COC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(F)cc1Br ZINC000072285718 556476339 /nfs/dbraw/zinc/47/63/39/556476339.db2.gz FFHGOYODVTZTFN-UHFFFAOYSA-N 0 2 446.250 2.947 50 0 IFAALN Cn1c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)cc2n(C)c1=O ZINC000016650344 556620394 /nfs/dbraw/zinc/62/03/94/556620394.db2.gz SEIAJHHEGOLZFN-UHFFFAOYSA-N 0 2 442.522 2.992 50 0 IFAALN Cc1ccc(S(=O)(=O)Nc2cc(-c3ccco3)nn2[C@H]2CCS(=O)(=O)C2)cc1C ZINC000011795885 556656968 /nfs/dbraw/zinc/65/69/68/556656968.db2.gz FSWLSRQGSSJANM-HNNXBMFYSA-N 0 2 435.527 2.920 50 0 IFAALN CCn1ncc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@@H]3C)cc2)c1C ZINC000019632473 556833445 /nfs/dbraw/zinc/83/34/45/556833445.db2.gz GQHZDXWDPGZOIR-GASCZTMLSA-N 0 2 440.591 2.964 50 0 IFAALN CCOC(=O)N1CCN(Cc2nc(=O)c3sc(-c4ccc(OC)cc4)cc3[nH]2)CC1 ZINC000096795043 556975363 /nfs/dbraw/zinc/97/53/63/556975363.db2.gz IGJJDGGYHYTVPD-UHFFFAOYSA-N 0 2 428.514 2.934 50 0 IFAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cccc(I)c1 ZINC000010720919 557020691 /nfs/dbraw/zinc/02/06/91/557020691.db2.gz FEWSTOAPDZEMRU-UHFFFAOYSA-N 0 2 425.251 2.861 50 0 IFAALN CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccc(C)cc2)CC1 ZINC000032946615 557033222 /nfs/dbraw/zinc/03/32/22/557033222.db2.gz OSFFQBGPKMQRND-UHFFFAOYSA-N 0 2 438.528 2.594 50 0 IFAALN O=S(=O)(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1ccc(Br)s1 ZINC000010518387 557222255 /nfs/dbraw/zinc/22/22/55/557222255.db2.gz NINYMCNRAOREAF-UHFFFAOYSA-N 0 2 437.362 2.752 50 0 IFAALN CCOC(=O)c1c[nH]n(C2CCN(C(=O)Nc3nc(-c4ccccc4)ns3)CC2)c1=N ZINC000101396104 557283340 /nfs/dbraw/zinc/28/33/40/557283340.db2.gz FZAADYXWKKUIIR-UHFFFAOYSA-N 0 2 441.517 2.860 50 0 IFAALN CCCCn1c(=O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(O)c3)C2)c(O)[nH]c1=S ZINC000101455674 557285845 /nfs/dbraw/zinc/28/58/45/557285845.db2.gz YAXNBLLNCVYINZ-CQSZACIVSA-N 0 2 432.502 2.823 50 0 IFAALN CCCCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(O)c3)C2)c(=O)[nH]c1=S ZINC000101455674 557285848 /nfs/dbraw/zinc/28/58/48/557285848.db2.gz YAXNBLLNCVYINZ-CQSZACIVSA-N 0 2 432.502 2.823 50 0 IFAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@H](c3ccccc3OCC)C2)c1=O ZINC000101764907 557295304 /nfs/dbraw/zinc/29/53/04/557295304.db2.gz QGYZIOQSWWSJFK-INIZCTEOSA-N 0 2 428.489 2.529 50 0 IFAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(=O)CC)[C@H](c3ccccc3OCC)C2)c1O ZINC000101764907 557295306 /nfs/dbraw/zinc/29/53/06/557295306.db2.gz QGYZIOQSWWSJFK-INIZCTEOSA-N 0 2 428.489 2.529 50 0 IFAALN COc1ccc(S(=O)(=O)Nc2nc(C(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1 ZINC000011693257 557390899 /nfs/dbraw/zinc/39/08/99/557390899.db2.gz ONJXSFKWLCAGIN-UHFFFAOYSA-N 0 2 447.494 2.976 50 0 IFAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)NCc1cccc(OC)c1)c2=O ZINC000012415887 557835597 /nfs/dbraw/zinc/83/55/97/557835597.db2.gz VMRARDOYODDPDC-UHFFFAOYSA-N 0 2 427.482 2.561 50 0 IFAALN COc1ccccc1Cn1c(=O)c2ccc(C(=O)NC[C@H]3CCCO3)cc2[nH]c1=S ZINC000003043876 562932138 /nfs/dbraw/zinc/93/21/38/562932138.db2.gz SBAPERZSZIYMTE-MRXNPFEDSA-N 0 2 425.510 2.651 50 0 IFAALN COC(CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O)OC ZINC000003051666 562932356 /nfs/dbraw/zinc/93/23/56/562932356.db2.gz PLOLBATYQMUNHX-UHFFFAOYSA-N 0 2 433.917 2.736 50 0 IFAALN COCCn1c(=O)c2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2[n-]c1=S ZINC000003051708 562932369 /nfs/dbraw/zinc/93/23/69/562932369.db2.gz PCGAPUYWAFOFKT-UHFFFAOYSA-N 0 2 438.553 2.663 50 0 IFAALN COC(=O)c1cn(-c2ccc(-c3coc4cc(O)ccc4c3=O)cc2)cc2c(=O)[nH]nc1-2 ZINC000263587622 568760862 /nfs/dbraw/zinc/76/08/62/568760862.db2.gz JCRDBMLSCRRBQZ-UHFFFAOYSA-N 0 2 429.388 2.931 50 0 IFAALN CCOC(=O)CSc1nnc(NS(=O)(=O)c2ccccc2OC(F)(F)F)s1 ZINC000084793512 568801433 /nfs/dbraw/zinc/80/14/33/568801433.db2.gz BKECAGHVCQZYRT-UHFFFAOYSA-N 0 2 443.450 2.893 50 0 IFAALN COC(=O)c1ccc(NC(=O)CSc2[nH]c3ccccc3c(=O)c2C(=O)OC)cc1 ZINC000015731490 568814788 /nfs/dbraw/zinc/81/47/88/568814788.db2.gz LYDLVGJQCQRHEY-UHFFFAOYSA-N 0 2 426.450 2.832 50 0 IFAALN CN(C)C(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)c(C(=O)[O-])c2)CC1 ZINC000064589275 568934882 /nfs/dbraw/zinc/93/48/82/568934882.db2.gz LRSNNOIYDWYFKS-UHFFFAOYSA-N 0 2 444.919 2.501 50 0 IFAALN COc1ccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)cc1 ZINC000065097343 569103653 /nfs/dbraw/zinc/10/36/53/569103653.db2.gz SUTLJHDJZQFWHV-UHFFFAOYSA-N 0 2 434.499 2.844 50 0 IFAALN COc1cccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)c1 ZINC000065097342 569103679 /nfs/dbraw/zinc/10/36/79/569103679.db2.gz RHBKXOXSEHBQNQ-UHFFFAOYSA-N 0 2 434.499 2.844 50 0 IFAALN CCc1ccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)cs2)cc1 ZINC000065097510 569103791 /nfs/dbraw/zinc/10/37/91/569103791.db2.gz RSQSYDTUBHXOJE-UHFFFAOYSA-N 0 2 448.526 2.634 50 0 IFAALN COc1cccc(NS(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)cs2)c1 ZINC000065098743 569104249 /nfs/dbraw/zinc/10/42/49/569104249.db2.gz LVYWTFSVXJYYOF-UHFFFAOYSA-N 0 2 434.499 2.844 50 0 IFAALN CCc1ccccc1S(=O)(=O)Nc1cnn(-c2ncc(N3CCSCC3)cn2)c1 ZINC000065231927 569118586 /nfs/dbraw/zinc/11/85/86/569118586.db2.gz JBWJAYPWLHHOBX-UHFFFAOYSA-N 0 2 430.559 2.579 50 0 IFAALN C[C@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000036584563 569119760 /nfs/dbraw/zinc/11/97/60/569119760.db2.gz HUQRADVUGFMGJE-SNVBAGLBSA-N 0 2 425.919 2.861 50 0 IFAALN Cc1nnc(NC(=O)CCc2csc(NS(=O)(=O)c3ccc(F)cc3)n2)s1 ZINC000016848440 569164213 /nfs/dbraw/zinc/16/42/13/569164213.db2.gz CNYFBWQDENNWJI-UHFFFAOYSA-N 0 2 427.508 2.814 50 0 IFAALN COC(=O)C[C@@H](c1coc2ccc(Cl)cc2c1=O)c1c(O)nc2ccccn2c1=O ZINC000096117515 569384056 /nfs/dbraw/zinc/38/40/56/569384056.db2.gz ZJZSWVKNCJMZPM-LBPRGKRZSA-N 0 2 426.812 2.855 50 0 IFAALN COc1cc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)ccc1O ZINC000057531390 569439497 /nfs/dbraw/zinc/43/94/97/569439497.db2.gz COGWKIMLRNQVSL-WWGRRREGSA-N 0 2 432.445 2.731 50 0 IFAALN COc1cc(C)c(C[NH+]2CCN(C(=O)COc3cc(C)ccc3C(=O)[O-])CC2)cc1OC ZINC000008877235 569481201 /nfs/dbraw/zinc/48/12/01/569481201.db2.gz LFTUREXMLOADLN-UHFFFAOYSA-N 0 2 442.512 2.742 50 0 IFAALN O=C(Nc1ccc(-c2nc(=O)o[nH]2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000069951028 569525338 /nfs/dbraw/zinc/52/53/38/569525338.db2.gz KGCXGCCCOJKHON-CQSZACIVSA-N 0 2 446.460 2.621 50 0 IFAALN CCCc1nn2c(nc(C)c(NS(=O)(=O)c3ccc(Br)cc3)c2=O)[nH]1 ZINC000009560724 569547093 /nfs/dbraw/zinc/54/70/93/569547093.db2.gz MMMPYKBSOGDBAS-UHFFFAOYSA-N 0 2 426.296 2.654 50 0 IFAALN CS(=O)(=O)Nc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2s1 ZINC000013724362 132354215 /nfs/dbraw/zinc/35/42/15/132354215.db2.gz QWKSOFJCOLWJST-UHFFFAOYSA-N 0 2 434.518 2.769 50 0 IFAALN CCOC(=O)N1CCN([C@H](c2ccc(F)c(F)c2)C2Sc3nc(C)nn3C2=O)CC1 ZINC000022627012 520958016 /nfs/dbraw/zinc/95/80/16/520958016.db2.gz ANRKDTDVOUBZPI-OAHLLOKOSA-N 0 2 437.472 2.947 50 0 IFAALN CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCCC2)cc1 ZINC000021154077 521520350 /nfs/dbraw/zinc/52/03/50/521520350.db2.gz HHHYVCTYSBZRKH-UHFFFAOYSA-N 0 2 433.530 2.855 50 0 IFAALN COC(=O)c1sccc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000022021524 522451694 /nfs/dbraw/zinc/45/16/94/522451694.db2.gz JBWXMKCNMJAXOQ-UHFFFAOYSA-N 0 2 432.405 2.935 50 0 IFAALN COc1ccc(CCNC(=O)c2csc(NS(=O)(=O)c3ccccc3)n2)cc1OC ZINC000012628005 523972539 /nfs/dbraw/zinc/97/25/39/523972539.db2.gz FOSVBYLPEJTZDX-UHFFFAOYSA-N 0 2 447.538 2.934 50 0 IFAALN COC(=O)c1[nH]c2cccc(OC)c2c1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C ZINC000012428070 524023916 /nfs/dbraw/zinc/02/39/16/524023916.db2.gz RQXKJJJWUUKQDJ-UHFFFAOYSA-N 0 2 447.494 2.677 50 0 IFAALN C[C@@H]1CCCN(C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)C1 ZINC000012870632 524210837 /nfs/dbraw/zinc/21/08/37/524210837.db2.gz MZNQXQXJESRYON-QAPCUYQASA-N 0 2 428.558 2.981 50 0 IFAALN C[C@@H]1CCCN(C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)C1 ZINC000012870632 524210842 /nfs/dbraw/zinc/21/08/42/524210842.db2.gz MZNQXQXJESRYON-QAPCUYQASA-N 0 2 428.558 2.981 50 0 IFAALN OC(c1cccs1)=C1[C@@H](c2ccc3c(c2)OCO3)NC(=S)N[C@]1(O)C(F)(F)F ZINC000035350887 526838726 /nfs/dbraw/zinc/83/87/26/526838726.db2.gz ZQKUXTFDTKXXLY-WOSRLPQWSA-N 0 2 430.429 2.746 50 0 IFAALN Cc1sc(NS(=O)(=O)c2ccccc2)nc1C(=O)N1CCN(c2ccccn2)CC1 ZINC000012324105 526884524 /nfs/dbraw/zinc/88/45/24/526884524.db2.gz OVGWZTNSLFRRAX-UHFFFAOYSA-N 0 2 443.554 2.610 50 0 IFAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)nc(OC)n1 ZINC000000671496 555531253 /nfs/dbraw/zinc/53/12/53/555531253.db2.gz KGUQTMKCZKVNIC-UHFFFAOYSA-N 0 2 432.433 2.686 50 0 IFAALN CSc1nc(O)c(C(c2ccccc2Cl)C2C(=O)N=C(SC)NC2=O)c(=O)[nH]1 ZINC000008716678 556202390 /nfs/dbraw/zinc/20/23/90/556202390.db2.gz QIITXPCHMXPSMR-UHFFFAOYSA-N 0 2 438.918 2.542 50 0 IFAALN CCS(=O)(=O)c1ccc(O)c(NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)c1 ZINC000028813694 556461787 /nfs/dbraw/zinc/46/17/87/556461787.db2.gz OXNGLYGYVIYTMK-UHFFFAOYSA-N 0 2 427.482 2.810 50 0 IFAALN CSc1nc(O)c(C(c2ccc(Cl)cc2)C2C(=O)N=C(SC)NC2=O)c(=O)[nH]1 ZINC000016225198 556592308 /nfs/dbraw/zinc/59/23/08/556592308.db2.gz HLJDVBFQCMRZJH-UHFFFAOYSA-N 0 2 438.918 2.542 50 0 IFAALN O=S(=O)(Nc1cc(-c2ccco2)nn1[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1 ZINC000011795952 556657153 /nfs/dbraw/zinc/65/71/53/556657153.db2.gz AJPRIKIKOMNYRE-CYBMUJFWSA-N 0 2 441.918 2.957 50 0 IFAALN CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCC(O)CC2)cc1 ZINC000033012159 556659869 /nfs/dbraw/zinc/65/98/69/556659869.db2.gz KRNBZTFJGJSDJF-UHFFFAOYSA-N 0 2 428.514 2.790 50 0 IFAALN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3)c(=O)[nH]2)nc1C ZINC000011990957 556678582 /nfs/dbraw/zinc/67/85/82/556678582.db2.gz MWQIDFGPNHNCMI-UHFFFAOYSA-N 0 2 431.499 2.504 50 0 IFAALN COC(=O)c1nc(Cl)ccc1S(=O)(=O)Nc1ccc(Sc2nncn2C)cc1 ZINC000079020415 556737716 /nfs/dbraw/zinc/73/77/16/556737716.db2.gz KEBXENXYKOLIEZ-UHFFFAOYSA-N 0 2 439.906 2.602 50 0 IFAALN Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)N1CCN(c2ccccn2)CC1 ZINC000020426594 557015439 /nfs/dbraw/zinc/01/54/39/557015439.db2.gz RMVNVOJZSVNGGS-UHFFFAOYSA-N 0 2 443.554 2.610 50 0 IFAALN Cc1cc(C)nc(Nc2nc(CC(=O)Nc3cccc(NS(C)(=O)=O)c3)cs2)n1 ZINC000049029511 557089052 /nfs/dbraw/zinc/08/90/52/557089052.db2.gz PNKLOZWKZCIGOE-UHFFFAOYSA-N 0 2 432.531 2.846 50 0 IFAALN CCOc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)cc1 ZINC000101456324 557286674 /nfs/dbraw/zinc/28/66/74/557286674.db2.gz OFSLXQHBYHLHFP-LJQANCHMSA-N 0 2 440.500 2.844 50 0 IFAALN CCOc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=NN2C(C)=O)cc1 ZINC000101456324 557286676 /nfs/dbraw/zinc/28/66/76/557286676.db2.gz OFSLXQHBYHLHFP-LJQANCHMSA-N 0 2 440.500 2.844 50 0 IFAALN COc1cc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)ccc1O ZINC000101495717 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ZINC000101456067 557286645 /nfs/dbraw/zinc/28/66/45/557286645.db2.gz VSOAPFPFWGPVSK-GOSISDBHSA-N 0 2 438.871 2.642 50 0 IFAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1ccc(OC)cc1 ZINC000101764948 557295257 /nfs/dbraw/zinc/29/52/57/557295257.db2.gz SFLISULYTCCAJL-GOSISDBHSA-N 0 2 440.500 2.844 50 0 IFAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@@H]1c1ccc(OC)cc1 ZINC000101764948 557295260 /nfs/dbraw/zinc/29/52/60/557295260.db2.gz SFLISULYTCCAJL-GOSISDBHSA-N 0 2 440.500 2.844 50 0 IFAALN Cc1ccc(S(=O)(=O)CC(=O)C=C(O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000102979916 557311275 /nfs/dbraw/zinc/31/12/75/557311275.db2.gz ABILOJBOTLRSDA-UHFFFAOYSA-N 0 2 427.400 2.955 50 0 IFAALN CC(C)(C)OC(=O)N1CCN(c2nc(NS(=O)(=O)c3ccccc3F)ns2)CC1 ZINC000225398248 557718302 /nfs/dbraw/zinc/71/83/02/557718302.db2.gz NEBOGCHLHFTHEG-UHFFFAOYSA-N 0 2 443.526 2.535 50 0 IFAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3C(C)C)ccc2OC)cc1 ZINC000001464730 562922015 /nfs/dbraw/zinc/92/20/15/562922015.db2.gz 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557557173 /nfs/dbraw/zinc/55/71/73/557557173.db2.gz LAPRGUWATSCAII-UHFFFAOYSA-N 0 2 430.549 2.504 50 0 IFAALN CCOC(=O)c1cc2cc(S(=O)(=O)Nc3nc(CCOC)ns3)ccc2s1 ZINC000225392153 557717759 /nfs/dbraw/zinc/71/77/59/557717759.db2.gz CGQSZZBMBYUELA-UHFFFAOYSA-N 0 2 427.529 2.919 50 0 IFAALN CC(C)(C)OC(=O)N1CCN(c2nc(NS(=O)(=O)c3cccc(F)c3)ns2)CC1 ZINC000225398197 557718388 /nfs/dbraw/zinc/71/83/88/557718388.db2.gz ZWEIAIIEWDPMCO-UHFFFAOYSA-N 0 2 443.526 2.535 50 0 IFAALN CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1 ZINC000000945079 568643398 /nfs/dbraw/zinc/64/33/98/568643398.db2.gz XOWINVMBAWYZQB-UHFFFAOYSA-N 0 2 428.470 2.937 50 0 IFAALN CCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3[nH+]ccn3CC(=O)[O-])c2)cc1 ZINC000084798556 568801562 /nfs/dbraw/zinc/80/15/62/568801562.db2.gz RUWSDTZHXDDBSP-UHFFFAOYSA-N 0 2 429.454 2.612 50 0 IFAALN COCc1[nH]n(-c2ccccc2)c(=O)c1C=C1NC(=O)N(Cc2ccc(C#N)cc2)C1=O ZINC000035829415 568927947 /nfs/dbraw/zinc/92/79/47/568927947.db2.gz QNVAATZWOQBGCF-ODLFYWEKSA-N 0 2 429.436 2.689 50 0 IFAALN CN(C)C(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000064589422 568934859 /nfs/dbraw/zinc/93/48/59/568934859.db2.gz QHSBFLDCFAFJRV-UHFFFAOYSA-N 0 2 444.919 2.501 50 0 IFAALN CC(C)[C@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000036569318 569118648 /nfs/dbraw/zinc/11/86/48/569118648.db2.gz NRFYFMRFUDQHKZ-INIZCTEOSA-N 0 2 437.518 2.983 50 0 IFAALN COc1ccc(C2(CNC(=O)CCNc3nc(Cl)nc4[nH]cnc43)CCOCC2)cc1 ZINC000079481179 569330858 /nfs/dbraw/zinc/33/08/58/569330858.db2.gz RUKBNYWKVMNOBJ-UHFFFAOYSA-N 0 2 444.923 2.682 50 0 IFAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Br)cc(C(=O)OC)c2)cn1 ZINC000095972447 569377454 /nfs/dbraw/zinc/37/74/54/569377454.db2.gz PUNYIIWXBRRTHA-UHFFFAOYSA-N 0 2 443.275 2.608 50 0 IFAALN COC(=O)c1cccc(S(=O)(=O)Nc2ccccc2S(=O)(=O)C(F)(F)F)c1C ZINC000095995690 569378609 /nfs/dbraw/zinc/37/86/09/569378609.db2.gz GROWNXFSGZBEIZ-UHFFFAOYSA-N 0 2 437.417 2.876 50 0 IFAALN COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1cc(C)c(C)cc1OC 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CC(C)[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000013690228 556279296 /nfs/dbraw/zinc/27/92/96/556279296.db2.gz NRFYFMRFUDQHKZ-MRXNPFEDSA-N 0 2 437.518 2.983 50 0 IFAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N4CCOCC4)cc3s2)cc1 ZINC000013689997 556279328 /nfs/dbraw/zinc/27/93/28/556279328.db2.gz WBOGYRUQDDUFJG-UHFFFAOYSA-N 0 2 433.511 2.578 50 0 IFAALN COc1cccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCO4)c(=O)[nH]2)c1 ZINC000032836324 556418175 /nfs/dbraw/zinc/41/81/75/556418175.db2.gz YUOODFJVKZQWEB-UHFFFAOYSA-N 0 2 426.454 2.755 50 0 IFAALN COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c1 ZINC000016095789 556582461 /nfs/dbraw/zinc/58/24/61/556582461.db2.gz BDINYXXSARVMNA-UHFFFAOYSA-N 0 2 443.861 2.731 50 0 IFAALN CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccncn3)cc2)n1 ZINC000016742627 556636680 /nfs/dbraw/zinc/63/66/80/556636680.db2.gz CEETVLIOODGILG-UHFFFAOYSA-N 0 2 436.906 2.695 50 0 IFAALN CCc1ccc(S(=O)(=O)Nc2cc(-c3ccco3)nn2[C@H]2CCS(=O)(=O)C2)cc1 ZINC000011795891 556656827 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COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 ZINC000004001750 562940627 /nfs/dbraw/zinc/94/06/27/562940627.db2.gz DNUSTIOGQIABCF-UHFFFAOYSA-N 0 2 442.497 2.920 50 0 IFAALN O=S(=O)(Nc1ccccc1OC(F)F)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009284480 562968943 /nfs/dbraw/zinc/96/89/43/562968943.db2.gz BEBRQHMYJGBDSE-UHFFFAOYSA-N 0 2 432.470 2.873 50 0 IFAALN CC1CCN(C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)CC1 ZINC000012929088 562983503 /nfs/dbraw/zinc/98/35/03/562983503.db2.gz QOYIGQKEXVLEMB-GOSISDBHSA-N 0 2 428.558 2.981 50 0 IFAALN CC1CCN(C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)CC1 ZINC000012929088 562983504 /nfs/dbraw/zinc/98/35/04/562983504.db2.gz QOYIGQKEXVLEMB-GOSISDBHSA-N 0 2 428.558 2.981 50 0 IFAALN COc1ccc(NC2=NC(=O)C(CC(=O)NCCc3ccc(OC)c(OC)c3)S2)cc1 ZINC000013144237 562985260 /nfs/dbraw/zinc/98/52/60/562985260.db2.gz PJWJEGYONSFCBF-LJQANCHMSA-N 0 2 443.525 2.871 50 0 IFAALN Cc1c(C)[n+]([O-])c([C@H](CC(C)C)c2c(O)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1 ZINC000263588405 568761018 /nfs/dbraw/zinc/76/10/18/568761018.db2.gz TUJPVTSWFLOJBA-GOSISDBHSA-N 0 2 426.517 2.583 50 0 IFAALN CCCCn1c(=O)c(C2=NN[C@H](c3ccc(OC)c(OC)c3OC)C2)c(O)[nH]c1=S ZINC000015834762 568842914 /nfs/dbraw/zinc/84/29/14/568842914.db2.gz WIQJYYPVYSBHDB-LBPRGKRZSA-N 0 2 434.518 2.876 50 0 IFAALN CCCCn1c(O)c(C2=NN[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=S ZINC000015834762 568842915 /nfs/dbraw/zinc/84/29/15/568842915.db2.gz WIQJYYPVYSBHDB-LBPRGKRZSA-N 0 2 434.518 2.876 50 0 IFAALN Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](CC(=O)NC(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000064589302 568934921 /nfs/dbraw/zinc/93/49/21/568934921.db2.gz DASVGMNISQDLPA-UHFFFAOYSA-N 0 2 438.528 2.592 50 0 IFAALN CCCCC(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCCC3)CC2)cc1C(=O)[O-] ZINC000064589759 568935097 /nfs/dbraw/zinc/93/50/97/568935097.db2.gz SPNXTFYLDHXNEW-UHFFFAOYSA-N 0 2 430.549 2.648 50 0 IFAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3cccc(C)c3)c(C(=O)[O-])c2)CC1 ZINC000064589647 568935114 /nfs/dbraw/zinc/93/51/14/568935114.db2.gz RORXUKKFLSXSQD-UHFFFAOYSA-N 0 2 438.528 2.594 50 0 IFAALN CC(C)CC(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCCC3)CC2)cc1C(=O)[O-] ZINC000064589817 568935169 /nfs/dbraw/zinc/93/51/69/568935169.db2.gz RMHBQRMFUDGGPC-UHFFFAOYSA-N 0 2 430.549 2.504 50 0 IFAALN CCCn1c(C)c(C(=O)OCC)c(O)c(C(=O)Nc2ccc(C(=O)OCC)cc2)c1=O ZINC000170624538 569148155 /nfs/dbraw/zinc/14/81/55/569148155.db2.gz TZXWQZDEAGDKJO-UHFFFAOYSA-N 0 2 430.457 2.878 50 0 IFAALN NC(=O)c1ccc(NC(=O)CCc2csc(NS(=O)(=O)c3ccc(F)cc3)n2)cc1 ZINC000016848498 569164431 /nfs/dbraw/zinc/16/44/31/569164431.db2.gz BQYAQXCLWCCCRW-UHFFFAOYSA-N 0 2 448.501 2.753 50 0 IFAALN Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CC3SC(=N)NC3=O)cc2)cc1 ZINC000017094407 569173049 /nfs/dbraw/zinc/17/30/49/569173049.db2.gz VAHDJOHOGJSVPD-KRWDZBQOSA-N 0 2 425.466 2.530 50 0 IFAALN Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)C[C@@H]3SC(=N)NC3=O)cc2)cc1 ZINC000017094407 569173050 /nfs/dbraw/zinc/17/30/50/569173050.db2.gz VAHDJOHOGJSVPD-KRWDZBQOSA-N 0 2 425.466 2.530 50 0 IFAALN 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