smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)NN2C(=O)c3cc(I)ccc3N[C@H]2c2ccccc2OCc2ccccc2)cc(OC)c1OC ZINC000159363237 571530062 /nfs/dbraw/zinc/53/00/62/571530062.db2.gz BJDRJCLLXYWCSQ-GDLZYMKVSA-N 0 0 665.484 5.808 40 70 KKIBRN O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1CCCN1C(=O)CS[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000159438169 571530411 /nfs/dbraw/zinc/53/04/11/571530411.db2.gz SDCGVFASUZVVSZ-LJEWAXOPSA-N 0 0 751.765 8.937 40 70 KKIBRN CC[C@]12C[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C(C)=C(CC[C@H](C)CNC(C)=O)O2 ZINC000217204584 571600474 /nfs/dbraw/zinc/60/04/74/571600474.db2.gz MYAHWDSLERLMNA-MXRINUTQSA-N 0 0 525.774 7.112 40 70 KKIBRN CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204937 571600543 /nfs/dbraw/zinc/60/05/43/571600543.db2.gz YFGANXMQRMGLNK-SXGMCWKYSA-N 0 0 511.747 6.722 40 70 KKIBRN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CN(C(C)=O)C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204531 571600556 /nfs/dbraw/zinc/60/05/56/571600556.db2.gz WURLGASLEZVNHV-TVGBYAJOSA-N 0 0 539.757 6.591 40 70 KKIBRN COc1ccc(-c2coc3cc(OC(=O)[C@H]4CC[C@H](CNC(=O)OC(C)(C)C)CC4)ccc3c2=O)cc1 ZINC000217465147 571601573 /nfs/dbraw/zinc/60/15/73/571601573.db2.gz XGSZSQVKZXPNNR-PUZFROQSSA-N 0 0 507.583 5.705 40 70 KKIBRN CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@]5(C)OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217205142 571600611 /nfs/dbraw/zinc/60/06/11/571600611.db2.gz HUHAAEUCEKEPLC-BOIAMGACSA-N 0 0 525.774 7.112 40 70 KKIBRN COc1cc(C(=O)NN2C(=O)c3cc(I)ccc3N[C@@H]2c2ccccc2OCc2ccccc2)cc(OC)c1OC ZINC000159363371 571530220 /nfs/dbraw/zinc/53/02/20/571530220.db2.gz BJDRJCLLXYWCSQ-LJAQVGFWSA-N 0 0 665.484 5.808 40 70 KKIBRN O=C(CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc32)C1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000217122768 571600502 /nfs/dbraw/zinc/60/05/02/571600502.db2.gz AJVGSDKFARDPCO-UHFFFAOYSA-N 0 0 567.088 8.499 40 70 KKIBRN O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1CCCN1C(=O)CS[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000159438023 571530349 /nfs/dbraw/zinc/53/03/49/571530349.db2.gz SDCGVFASUZVVSZ-YDAXCOIMSA-N 0 0 751.765 8.937 40 70 KKIBRN OC(=CC(=S)C=C(O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C=P(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000082195591 562742784 /nfs/dbraw/zinc/74/27/84/562742784.db2.gz VFLIHDCDLMSQQU-UHFFFAOYSA-N 0 0 678.774 6.867 40 70 KKIBRN CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@](C)(C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 ZINC000217204821 571600473 /nfs/dbraw/zinc/60/04/73/571600473.db2.gz FNGCXICTITYERH-QUQNQLRBSA-N 0 0 511.747 6.722 40 70 KKIBRN CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204904 571600489 /nfs/dbraw/zinc/60/04/89/571600489.db2.gz SMPPPRHWBUFDHD-DVXBLOMSSA-N 0 0 525.774 7.112 40 70 KKIBRN CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@]5(C)OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217205158 571600508 /nfs/dbraw/zinc/60/05/08/571600508.db2.gz HUHAAEUCEKEPLC-OGDJLGCGSA-N 0 0 525.774 7.112 40 70 KKIBRN CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@]5(C)OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217205135 571600533 /nfs/dbraw/zinc/60/05/33/571600533.db2.gz HUHAAEUCEKEPLC-MKOBIXANSA-N 0 0 525.774 7.112 40 70 KKIBRN CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@]5(C)OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217205150 571600564 /nfs/dbraw/zinc/60/05/64/571600564.db2.gz HUHAAEUCEKEPLC-MXOJZGOESA-N 0 0 525.774 7.112 40 70 KKIBRN CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CCC(C)C)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 ZINC000217205164 571600797 /nfs/dbraw/zinc/60/07/97/571600797.db2.gz ZBSYSDJYMWIJFZ-YQHRNLIFSA-N 0 0 553.828 7.749 40 70 KKIBRN CC[C@@]12C[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C(C)=C(CC[C@H](C)CNC(C)=O)O2 ZINC000217204578 571600478 /nfs/dbraw/zinc/60/04/78/571600478.db2.gz MYAHWDSLERLMNA-AGKQGLROSA-N 0 0 525.774 7.112 40 70 KKIBRN CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204925 571600487 /nfs/dbraw/zinc/60/04/87/571600487.db2.gz SMPPPRHWBUFDHD-NUHXXFDRSA-N 0 0 525.774 7.112 40 70 KKIBRN CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204876 571600514 /nfs/dbraw/zinc/60/05/14/571600514.db2.gz HKNKTMWWABAVSP-JNHOUEFESA-N 0 0 553.828 7.893 40 70 KKIBRN CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CCC(C)C)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 ZINC000217205175 571600715 /nfs/dbraw/zinc/60/07/15/571600715.db2.gz ZBSYSDJYMWIJFZ-JNHOUEFESA-N 0 0 553.828 7.749 40 70 KKIBRN CC(=O)N1c2ccccc2CCc2ccc(NC(=O)[C@@]34C[C@@H]5C[C@@H](C[C@@](c6ccc(C)cc6)(C5)C3)C4)cc21 ZINC000217480185 571601569 /nfs/dbraw/zinc/60/15/69/571601569.db2.gz BWKWGNRNRLKSEI-NVVPHXSGSA-N 0 0 504.674 7.255 40 70 KKIBRN COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)COc4c(C)cc(Br)cc4Br)cc3)CC2)c1 ZINC000159711359 571530596 /nfs/dbraw/zinc/53/05/96/571530596.db2.gz AUJMFTXESVKYGH-UHFFFAOYSA-N 0 0 647.364 5.517 40 70 KKIBRN CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204954 571600567 /nfs/dbraw/zinc/60/05/67/571600567.db2.gz YFGANXMQRMGLNK-VAFSZLLQSA-N 0 0 511.747 6.722 40 70 KKIBRN O=C(N[C@H](Cc1cn(C(=O)OCC2c3ccccc3-c3ccccc32)cn1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21 ZINC000150652861 571525596 /nfs/dbraw/zinc/52/55/96/571525596.db2.gz OYFHYUWRVSHCIH-MGBGTMOVSA-N 0 0 765.691 8.431 40 70 KKIBRN CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204891 571600572 /nfs/dbraw/zinc/60/05/72/571600572.db2.gz HKNKTMWWABAVSP-YQHRNLIFSA-N 0 0 553.828 7.893 40 70 KKIBRN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CC[C@H](C)CN(C(C)=O)C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204518 571600575 /nfs/dbraw/zinc/60/05/75/571600575.db2.gz WURLGASLEZVNHV-NVWIAARPSA-N 0 0 539.757 6.591 40 70 KKIBRN CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204932 571600620 /nfs/dbraw/zinc/60/06/20/571600620.db2.gz YFGANXMQRMGLNK-QSHPZCFZSA-N 0 0 511.747 6.722 40 70 KKIBRN CCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204870 571600570 /nfs/dbraw/zinc/60/05/70/571600570.db2.gz HKNKTMWWABAVSP-ONVQTKSUSA-N 0 0 553.828 7.893 40 70 KKIBRN O=C(COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 ZINC000159420950 571530186 /nfs/dbraw/zinc/53/01/86/571530186.db2.gz BHDORHCXWLVRKE-JRGHHNFZSA-N 0 0 680.226 7.067 40 70 KKIBRN CCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204884 571600597 /nfs/dbraw/zinc/60/05/97/571600597.db2.gz HKNKTMWWABAVSP-VEBMLVOWSA-N 0 0 553.828 7.893 40 70 KKIBRN O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1CCCN1C(=O)CS[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000159437884 571530327 /nfs/dbraw/zinc/53/03/27/571530327.db2.gz SDCGVFASUZVVSZ-PDZRJKAFSA-N 0 0 751.765 8.937 40 70 KKIBRN O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1CCCN1C(=O)CS[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000159439276 571530357 /nfs/dbraw/zinc/53/03/57/571530357.db2.gz NSMYWOBFTJJDNB-LJEWAXOPSA-N 0 0 718.855 7.909 40 70 KKIBRN CC[C@]12C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C(C)=C(CC[C@H](C)CNC(C)=O)O2 ZINC000217204572 571600550 /nfs/dbraw/zinc/60/05/50/571600550.db2.gz MYAHWDSLERLMNA-RUPQYCAESA-N 0 0 525.774 7.112 40 70 KKIBRN CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204911 571600589 /nfs/dbraw/zinc/60/05/89/571600589.db2.gz SMPPPRHWBUFDHD-OVTFPEPISA-N 0 0 525.774 7.112 40 70 KKIBRN COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCCN(Cc3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)C2c2ccccc2)cc1 ZINC000159436461 571530132 /nfs/dbraw/zinc/53/01/32/571530132.db2.gz YSWDVACSZDZGGP-UHFFFAOYSA-N 0 0 686.860 8.816 40 70 KKIBRN CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204947 571600541 /nfs/dbraw/zinc/60/05/41/571600541.db2.gz YFGANXMQRMGLNK-OWVPQUFHSA-N 0 0 511.747 6.722 40 70 KKIBRN CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@@](C)(C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 ZINC000217204813 571600578 /nfs/dbraw/zinc/60/05/78/571600578.db2.gz FNGCXICTITYERH-OLWOFFJGSA-N 0 0 511.747 6.722 40 70 KKIBRN O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1CCCN1C(=O)CS[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000159439142 571530333 /nfs/dbraw/zinc/53/03/33/571530333.db2.gz NSMYWOBFTJJDNB-YDAXCOIMSA-N 0 0 718.855 7.909 40 70 KKIBRN CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 ZINC000217204917 571600483 /nfs/dbraw/zinc/60/04/83/571600483.db2.gz SMPPPRHWBUFDHD-LPZNGCKNSA-N 0 0 525.774 7.112 40 70 KKIBRN O=C(NC[C@H]1CC[C@H](C(=O)Oc2cc(=O)c3c(O)cc(-c4ccccc4)oc-3c2)CC1)OCc1ccccc1 ZINC000217477242 571601554 /nfs/dbraw/zinc/60/15/54/571601554.db2.gz JSVVVFVSTMDBEL-UHGJSFDGSA-N 0 0 527.573 5.804 40 70 KKIBRN O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1CCCN1C(=O)CS[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000159439020 571530339 /nfs/dbraw/zinc/53/03/39/571530339.db2.gz NSMYWOBFTJJDNB-PDZRJKAFSA-N 0 0 718.855 7.909 40 70 KKIBRN C[C@]12C[C@@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000160454151 571530778 /nfs/dbraw/zinc/53/07/78/571530778.db2.gz SDCUWFRXMLQNCS-GMLJJHOGSA-N 0 0 658.770 7.945 40 70 KKIBRN CC[C@@]12C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C(C)=C(CC[C@H](C)CNC(C)=O)O2 ZINC000217204563 571600527 /nfs/dbraw/zinc/60/05/27/571600527.db2.gz MYAHWDSLERLMNA-XMEIEQEVSA-N 0 0 525.774 7.112 40 70 KKIBRN