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)(CCC(=O)NN=c1ccc(C(N)=O)n[n-]1)NC(=O)[O-] ZINC000823890367 603800967 /nfs/dbraw/zinc/80/09/67/603800967.db2.gz QBZRFNSLNCTNCP-UHFFFAOYSA-N -2 3 310.314 -0.155 20 50 DBGDHL C[C@]1(C(=O)NN=c2ccc(C(N)=O)n[n-]2)CCN(C(=O)[O-])C1 ZINC000825672233 603801995 /nfs/dbraw/zinc/80/19/95/603801995.db2.gz AKOWPYIUCYUZOU-LBPRGKRZSA-N -2 3 308.298 -0.591 20 50 DBGDHL NC(=O)c1ccc(=NNC(=O)[C@@H]2CC[C@@H](NC(=O)[O-])C2)[n-]n1 ZINC000831233806 603802892 /nfs/dbraw/zinc/80/28/92/603802892.db2.gz IYWKYKNBXXZONA-RNFRBKRXSA-N -2 3 308.298 -0.545 20 50 DBGDHL NC(=O)c1ccc(=NNC(=O)C[C@H]2CCCN2C(=O)[O-])[n-]n1 ZINC000831234604 603803057 /nfs/dbraw/zinc/80/30/57/603803057.db2.gz RSEFBSOPLUDISS-SSDOTTSWSA-N -2 3 308.298 -0.449 20 50 DBGDHL NC(=O)c1ccc(=NNC(=O)[C@@]2(F)CCN(C(=O)[O-])C2)[n-]n1 ZINC000831234085 603803178 /nfs/dbraw/zinc/80/31/78/603803178.db2.gz LALHTGGFTXPOMF-LLVKDONJSA-N -2 3 312.261 -0.889 20 50 DBGDHL O=C([O-])N1CC[C@](F)(C(=O)[N-]NC(=O)NCC(F)(F)F)C1 ZINC000831616162 604119665 /nfs/dbraw/zinc/11/96/65/604119665.db2.gz PAUJLSKANAETFU-MRVPVSSYSA-N -2 3 316.211 -0.029 20 50 DBGDHL Cc1cccnc1C(=O)[N-]NC(=O)C[C@@H]1CN(C(=O)[O-])CCO1 ZINC000833910500 605926491 /nfs/dbraw/zinc/92/64/91/605926491.db2.gz LDAPXAAAEGKVBP-SNVBAGLBSA-N -2 3 322.321 -0.080 20 50 DBGDHL Cn1cnc(C(=O)[N-]NC(=O)c2cccc(-c3nnn[n-]3)c2)c1 ZINC000826364823 607982196 /nfs/dbraw/zinc/98/21/96/607982196.db2.gz MZNVRLXWRGECMJ-UHFFFAOYSA-N -2 3 312.293 -0.325 20 50 DBGDHL Cn1cnc(C(=O)[N-]NC(=O)c2cccc(-c3nn[n-]n3)c2)c1 ZINC000826364823 607982197 /nfs/dbraw/zinc/98/21/97/607982197.db2.gz MZNVRLXWRGECMJ-UHFFFAOYSA-N -2 3 312.293 -0.325 20 50 DBGDHL Cc1nc(C(=O)[N-]NC(=O)c2cccc(-c3nn[n-]n3)c2)c[nH]1 ZINC000737467329 945072826 /nfs/dbraw/zinc/07/28/26/945072826.db2.gz ANAKKHCLQBRJNH-UHFFFAOYSA-N -2 3 312.293 -0.027 20 50 DBGDHL O=C([N-]NC(=O)c1sccc1-c1nn[n-]n1)c1cn[nH]n1 ZINC000738134064 945214443 /nfs/dbraw/zinc/21/44/43/945214443.db2.gz DUUICUQDKDMHNX-UHFFFAOYSA-N -2 3 305.283 -0.879 20 50 DBGDHL O=C([N-]NC(=O)c1sccc1-c1nnn[n-]1)c1cn[nH]n1 ZINC000738134064 945214436 /nfs/dbraw/zinc/21/44/36/945214436.db2.gz DUUICUQDKDMHNX-UHFFFAOYSA-N -2 3 305.283 -0.879 20 50 DBGDHL O=C(N[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1)C1CCC1 ZINC000738134893 945224926 /nfs/dbraw/zinc/22/49/26/945224926.db2.gz XVYGOEHDLHXTEQ-UHFFFAOYSA-N -2 3 322.350 -0.024 20 50 DBGDHL O=C([N-]NC(=O)c1ccccn1)c1ccc(-c2nn[n-]n2)cn1 ZINC000738135797 945226698 /nfs/dbraw/zinc/22/66/98/945226698.db2.gz BVCWEISLRUIWJA-UHFFFAOYSA-N -2 3 310.277 -0.269 20 50 DBGDHL O=C([N-]NC(=O)[C@H]1COCCO1)c1cc(-c2nn[n-]n2)cs1 ZINC000823273142 946375618 /nfs/dbraw/zinc/37/56/18/946375618.db2.gz FUASNMGISRCDIC-SSDOTTSWSA-N -2 3 324.322 -0.895 20 50 DBGDHL O=C([N-]NC(=O)c1cc(-c2nnn[n-]2)cs1)c1cn[nH]n1 ZINC000823277295 946399010 /nfs/dbraw/zinc/39/90/10/946399010.db2.gz JJJVBYLBTSIFLG-UHFFFAOYSA-N -2 3 305.283 -0.879 20 50 DBGDHL O=C([N-]NC(=O)c1cc(-c2nn[n-]n2)cs1)c1cn[nH]n1 ZINC000823277295 946399021 /nfs/dbraw/zinc/39/90/21/946399021.db2.gz JJJVBYLBTSIFLG-UHFFFAOYSA-N -2 3 305.283 -0.879 20 50 DBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)C1(CC(=O)[O-])CCOCC1 ZINC001594441957 959283653 /nfs/dbraw/zinc/28/36/53/959283653.db2.gz GUZNSNQANBGHIU-UHFFFAOYSA-N -2 3 310.310 -0.249 20 50 DBGDHL COc1ccc(S(=O)(=O)[N-][N-]C(=O)N(C)C)cc1C(=O)[O-] ZINC000299453282 962936483 /nfs/dbraw/zinc/93/64/83/962936483.db2.gz UJJWHQIUSFFOGD-UHFFFAOYSA-N -3 3 317.323 -0.142 20 50 DBGDHL CC(C)n1cnc(S(=O)(=O)[N-][N-]C(=O)NCC(=O)[O-])c1 ZINC001592145652 977003994 /nfs/dbraw/zinc/00/39/94/977003994.db2.gz RDIFMJSMBDJJJF-UHFFFAOYSA-N -3 3 305.316 -0.959 20 50 DBGDHL O=C([O-])c1cc(S(=O)(=O)[N-][N-]C(=O)Cc2cccnc2)c[nH]1 ZINC000728856275 978294276 /nfs/dbraw/zinc/29/42/76/978294276.db2.gz LSRANUTTZNSYTF-UHFFFAOYSA-N -3 3 324.318 -0.340 20 50 DBGDHL Cn1cc(C(=O)[N-]NC(=O)N[C@H]2CCCN(C(=O)[O-])C2)cn1 ZINC000739021868 978613323 /nfs/dbraw/zinc/61/33/23/978613323.db2.gz CXOLDNXLOSKHMZ-VIFPVBQESA-N -2 3 310.314 -0.494 20 50 DBGDHL CSc1ccccc1S(=O)(=O)[N-][N-]C(=O)NCC(=O)[O-] ZINC001599826229 988602410 /nfs/dbraw/zinc/60/24/10/988602410.db2.gz ILPJIZCADGEWCL-UHFFFAOYSA-N -3 3 319.364 -0.014 20 50 DBGDHL CC[C@@H](C)C(=O)[N-][N-]S(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000828700947 600675636 /nfs/dbraw/zinc/67/56/36/600675636.db2.gz VDSBTRCFMIXTIK-SSDOTTSWSA-N -3 3 304.328 -0.677 20 50 DBGDHL CCCCNC(=O)[N-][N-]S(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000829401435 600677736 /nfs/dbraw/zinc/67/77/36/600677736.db2.gz HZHDMSOKUODCMG-UHFFFAOYSA-N -3 3 319.343 -0.740 20 50 DBGDHL NC(=O)c1ccc(=NNC(=O)[C@H]2CC[C@@H](NC(=O)[O-])C2)[n-]n1 ZINC000831233805 603803007 /nfs/dbraw/zinc/80/30/07/603803007.db2.gz IYWKYKNBXXZONA-NKWVEPMBSA-N -2 3 308.298 -0.545 20 50 DBGDHL O=C(C[C@@H]1CN(C(=O)[O-])CCO1)NNC(=O)c1ccccc1[O-] ZINC000831388205 604824401 /nfs/dbraw/zinc/82/44/01/604824401.db2.gz TVHFABLWDRIOHD-SECBINFHSA-N -2 3 323.305 -0.078 20 50 DBGDHL O=C(C[C@H]1CN(C(=O)[O-])CCO1)NNC(=O)c1ccccc1[O-] ZINC000831388206 604824503 /nfs/dbraw/zinc/82/45/03/604824503.db2.gz TVHFABLWDRIOHD-VIFPVBQESA-N -2 3 323.305 -0.078 20 50 DBGDHL O=C([O-])N1CCO[C@@H](C(=O)NNC(=O)c2ccccc2[O-])C1 ZINC000831736059 604825239 /nfs/dbraw/zinc/82/52/39/604825239.db2.gz GJXPTNISKGZJPC-SNVBAGLBSA-N -2 3 309.278 -0.468 20 50 DBGDHL Cc1cc(S(=O)(=O)[N-][N-]C(=O)CNC(=O)[O-])ccc1F ZINC000833902309 605391046 /nfs/dbraw/zinc/39/10/46/605391046.db2.gz XNZTXRWRNXCELG-UHFFFAOYSA-N -3 3 305.287 -0.289 20 50 DBGDHL O=C([O-])NCC(=O)[N-][N-]S(=O)(=O)c1cccc2ncccc21 ZINC000834203799 605393040 /nfs/dbraw/zinc/39/30/40/605393040.db2.gz CHIZLHPONDBVTP-UHFFFAOYSA-N -3 3 324.318 -0.188 20 50 DBGDHL O=C([O-])NCC(=O)[N-][N-]S(=O)(=O)c1ccc2c(c1)CCC2 ZINC000834203911 605394582 /nfs/dbraw/zinc/39/45/82/605394582.db2.gz LIPSHUQIYNJNAH-UHFFFAOYSA-N -3 3 313.335 -0.248 20 50 DBGDHL CC(=O)Nc1cncc(C(=O)[N-]NC(=O)CCNC(=O)[O-])c1 ZINC000823623451 605531368 /nfs/dbraw/zinc/53/13/68/605531368.db2.gz QRUKCZAQTVENIR-UHFFFAOYSA-N -2 3 309.282 -0.541 20 50 DBGDHL COc1ccc(S(=O)(=O)[N-][N-]C(=O)NCC(=O)[O-])cc1C ZINC000833734239 605600186 /nfs/dbraw/zinc/60/01/86/605600186.db2.gz PVSYXLHHYICKMX-UHFFFAOYSA-N -3 3 317.323 -0.419 20 50 DBGDHL Cn1cc(C(=O)[N-]NC(=O)NC[C@H](NC(=O)[O-])C2CC2)cn1 ZINC000833944408 605852548 /nfs/dbraw/zinc/85/25/48/605852548.db2.gz XJFGCPNXYNPNCT-VIFPVBQESA-N -2 3 310.314 -0.590 20 50 DBGDHL Cc1cccnc1C(=O)[N-]NC(=O)[C@H]1COCCN1C(=O)[O-] ZINC000833910237 605926131 /nfs/dbraw/zinc/92/61/31/605926131.db2.gz IYIIZKZBJALIOA-SECBINFHSA-N -2 3 308.294 -0.470 20 50 DBGDHL Cc1cccnc1C(=O)[N-]NC(=O)[C@H]1CN(C(=O)[O-])CCO1 ZINC000833909885 605926207 /nfs/dbraw/zinc/92/62/07/605926207.db2.gz FQRVLUWNAKFPLW-SECBINFHSA-N -2 3 308.294 -0.470 20 50 DBGDHL Cc1nc(C(=O)[N-]NC(=O)c2ccc(-c3nn[n-]n3)cc2)c[nH]1 ZINC000737467701 945073140 /nfs/dbraw/zinc/07/31/40/945073140.db2.gz ILQFORXSBKKEPZ-UHFFFAOYSA-N -2 3 312.293 -0.027 20 50 DBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)c1cccn(CC(=O)[O-])c1=O ZINC001594442269 959288586 /nfs/dbraw/zinc/28/85/86/959288586.db2.gz PAYDFHHXVPRBRY-UHFFFAOYSA-N -2 3 319.277 -0.961 20 50 DBGDHL Cc1n[nH]cc1C(=O)[N-]NC(=O)[C@H]1CO[C@@H](CCC(=O)[O-])C1 ZINC001594442289 959288835 /nfs/dbraw/zinc/28/88/35/959288835.db2.gz QQRBDVREEKNXPH-BDAKNGLRSA-N -2 3 310.310 -0.251 20 50 DBGDHL CC[C@H](C)C(=O)[N-][N-]S(=O)(=O)c1n[nH]c(C)c1C(=O)[O-] ZINC000736868901 978363477 /nfs/dbraw/zinc/36/34/77/978363477.db2.gz NZNDMNHBOHKDGS-YFKPBYRVSA-N -3 3 304.328 -0.228 20 50 DBGDHL O=C([O-])c1cn(CC(=O)N[N-]C(=O)c2ccccc2F)nn1 ZINC000833121238 979088014 /nfs/dbraw/zinc/08/80/14/979088014.db2.gz QCDFSVYRBYTHPL-UHFFFAOYSA-N -2 3 307.241 -0.423 20 50 DBGDHL CCOc1ccc(S(=O)(=O)[N-][N-]C(=O)NCC(=O)[O-])cc1 ZINC001597137656 986877734 /nfs/dbraw/zinc/87/77/34/986877734.db2.gz OWUFISNRJUEZRS-UHFFFAOYSA-N -3 3 317.323 -0.338 20 50 DBGDHL COC(=O)[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)CBr ZINC001598893254 997030281 /nfs/dbraw/zinc/03/02/81/997030281.db2.gz LGDYSXDOVGTTAE-RXMQYKEDSA-N -2 3 318.145 -0.335 20 50 DBGDHL COCc1ccccc1S(=O)(=O)[N-][N-]C(=O)NCC(=O)[O-] ZINC001599296607 997154902 /nfs/dbraw/zinc/15/49/02/997154902.db2.gz NSHISJPWNBRPNL-UHFFFAOYSA-N -3 3 317.323 -0.590 20 50 DBGDHL Cn1cc(S(=O)(=O)[N-][N-]C(=O)c2ccccn2)cc1C(=O)[O-] ZINC000833054386 600807353 /nfs/dbraw/zinc/80/73/53/600807353.db2.gz XKOFPPOYAREWHT-UHFFFAOYSA-N -3 3 324.318 -0.258 20 50 DBGDHL NC(=O)c1ccc(=NNC(=O)[C@@H]2CCC[C@@H](C(=O)[O-])C2)[n-]n1 ZINC000833086079 601817875 /nfs/dbraw/zinc/81/78/75/601817875.db2.gz HGHJLCCTYBXSTL-HTQZYQBOSA-N -2 3 307.310 -0.090 20 50 DBGDHL NC(=O)c1ccc(=NNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)[n-]n1 ZINC000833086084 601817879 /nfs/dbraw/zinc/81/78/79/601817879.db2.gz HGHJLCCTYBXSTL-SFYZADRCSA-N -2 3 307.310 -0.090 20 50 DBGDHL C[C@@]1(C(=O)NN=c2ccc(C(N)=O)n[n-]2)CCN(C(=O)[O-])C1 ZINC000825672232 603802307 /nfs/dbraw/zinc/80/23/07/603802307.db2.gz AKOWPYIUCYUZOU-GFCCVEGCSA-N -2 3 308.298 -0.591 20 50 DBGDHL NC(=O)c1ccc(=NNC(=O)[C@H]2CCC[C@@H](NC(=O)[O-])C2)[n-]n1 ZINC000831234632 603802807 /nfs/dbraw/zinc/80/28/07/603802807.db2.gz SNVPGYUJQUVVTN-JGVFFNPUSA-N -2 3 322.325 -0.155 20 50 DBGDHL Cc1cc(-c2nnn[n-]2)ccc1C(=O)N[N-]C(=O)c1cn[nH]n1 ZINC000826249707 607685129 /nfs/dbraw/zinc/68/51/29/607685129.db2.gz PRACERAYCQJHKA-UHFFFAOYSA-N -2 3 313.281 -0.632 20 50 DBGDHL Cc1cc(-c2nn[n-]n2)ccc1C(=O)N[N-]C(=O)c1cn[nH]n1 ZINC000826249707 607685131 /nfs/dbraw/zinc/68/51/31/607685131.db2.gz PRACERAYCQJHKA-UHFFFAOYSA-N -2 3 313.281 -0.632 20 50 DBGDHL CC(=O)Nc1cncc(C(=O)[N-]NC(=O)[C@@H](C)CC(=O)[O-])c1 ZINC000825923000 604829400 /nfs/dbraw/zinc/82/94/00/604829400.db2.gz OMACYHRWLOMUIF-ZETCQYMHSA-N -2 3 308.294 -0.088 20 50 DBGDHL CC(=O)Nc1cncc(C(=O)[N-]NC(=O)[C@H]2C[C@@H]2C(=O)[O-])c1 ZINC000825923181 604829429 /nfs/dbraw/zinc/82/94/29/604829429.db2.gz RZQHMVLTBKIMMK-UWVGGRQHSA-N -2 3 306.278 -0.478 20 50 DBGDHL O=C([O-])NCC(=O)[N-][N-]S(=O)(=O)c1ccc2c(c1)COC2 ZINC000834203906 605393366 /nfs/dbraw/zinc/39/33/66/605393366.db2.gz KWXXNWCFGDBJGF-UHFFFAOYSA-N -3 3 315.307 -0.706 20 50 DBGDHL COc1ccc(S(=O)(=O)[N-][N-]C(=O)NCC(=O)[O-])c(C)c1 ZINC000833734306 605600821 /nfs/dbraw/zinc/60/08/21/605600821.db2.gz VVCYMOAZIONKLK-UHFFFAOYSA-N -3 3 317.323 -0.419 20 50 DBGDHL Cc1noc(C)c1S(=O)(=O)[N-][N-]C(=O)CCCNC(=O)[O-] ZINC000833932192 605803614 /nfs/dbraw/zinc/80/36/14/605803614.db2.gz LBNFLHDNUMPMNN-UHFFFAOYSA-N -3 3 320.327 -0.351 20 50 DBGDHL Cc1nonc1C(=O)[N-]NC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000737547628 945094514 /nfs/dbraw/zinc/09/45/14/945094514.db2.gz LSXIDSPWTLORND-UHFFFAOYSA-N -2 3 314.265 -0.367 20 50 DBGDHL Cc1nonc1C(=O)[N-]NC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000737547628 945094524 /nfs/dbraw/zinc/09/45/24/945094524.db2.gz LSXIDSPWTLORND-UHFFFAOYSA-N -2 3 314.265 -0.367 20 50 DBGDHL O=C([N-]NC(=O)c1cccnc1)c1ccc(-c2nn[n-]n2)cn1 ZINC000738137565 945243630 /nfs/dbraw/zinc/24/36/30/945243630.db2.gz VNXAJZRYZLWBQF-UHFFFAOYSA-N -2 3 310.277 -0.269 20 50 DBGDHL 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