smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1ccccc1F ZINC000826425682 607339410 /nfs/dbraw/zinc/33/94/10/607339410.db2.gz OLHHITKVECGNON-UHFFFAOYSA-N -1 1 303.261 -0.259 20 50 DBGDMM O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1c(F)cccc1F ZINC000826425696 607358533 /nfs/dbraw/zinc/35/85/33/607358533.db2.gz PCRDRAPNFAOHSU-UHFFFAOYSA-N -1 1 321.251 -0.120 20 50 DBGDMM O=C([O-])N[C@@H]1CCC[C@@H]2CN(CC(=O)NNC(=O)C3CC3)C[C@@H]21 ZINC000834191021 605459933 /nfs/dbraw/zinc/45/99/33/605459933.db2.gz YMOPGLFYMBCFAN-GRYCIOLGSA-N -1 1 324.381 -0.088 20 50 DBGDMM O=C([O-])NCC(=O)NNC(=O)CSc1n[nH]c(=S)s1 ZINC000834201729 605463723 /nfs/dbraw/zinc/46/37/23/605463723.db2.gz JKRSGNPKBHXRHV-UHFFFAOYSA-N -1 1 323.381 -0.666 20 50 DBGDMM Cn1cccc1C(=O)NNC(=O)c1ccc(-c2nnn[n-]2)nc1 ZINC000737614778 945103806 /nfs/dbraw/zinc/10/38/06/945103806.db2.gz ZDPAGSSBPGUQHT-UHFFFAOYSA-N -1 1 312.293 -0.325 20 50 DBGDMM Cn1cccc1C(=O)NNC(=O)c1ccc(-c2nn[n-]n2)nc1 ZINC000737614778 945103813 /nfs/dbraw/zinc/10/38/13/945103813.db2.gz ZDPAGSSBPGUQHT-UHFFFAOYSA-N -1 1 312.293 -0.325 20 50 DBGDMM Cc1cc(C)[nH]c(=NNC(=O)Cn2cnc(-c3nn[n-]n3)n2)n1 ZINC000822198737 945982639 /nfs/dbraw/zinc/98/26/39/945982639.db2.gz IKBFYYZBQOVYJX-UHFFFAOYSA-N -1 1 315.301 -0.992 20 50 DBGDMM O=C(NN=Cc1ccc(-c2nn[n-]n2)s1)[C@H]1COCCO1 ZINC000823273735 946388703 /nfs/dbraw/zinc/38/87/03/946388703.db2.gz WJJZAZWFTXAWDU-MRVPVSSYSA-N -1 1 308.323 -0.206 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)C(C)(C)C)c1-c1nnn[n-]1 ZINC000826347993 948062412 /nfs/dbraw/zinc/06/24/12/948062412.db2.gz OWNVLUCCBDJHMO-UHFFFAOYSA-N -1 1 307.314 -0.101 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)C(C)(C)C)c1-c1nn[n-]n1 ZINC000826347993 948062421 /nfs/dbraw/zinc/06/24/21/948062421.db2.gz OWNVLUCCBDJHMO-UHFFFAOYSA-N -1 1 307.314 -0.101 20 50 DBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)C(C)(C)C(=O)[O-])C[C@H](C)O1 ZINC001589394892 954357883 /nfs/dbraw/zinc/35/78/83/954357883.db2.gz CTPGOVDOQVMICV-AOOOYVTPSA-N -1 1 315.370 -0.256 20 50 DBGDMM O=C([O-])C1=NO[C@H](C(=O)NNc2ccnc3cccnc32)C1 ZINC001594888340 954484656 /nfs/dbraw/zinc/48/46/56/954484656.db2.gz CJUYNYBRBDLXOI-JTQLQIEISA-N -1 1 301.262 -0.276 20 50 DBGDMM Cc1cc(CC(=O)NNC(=O)[C@@H]2CO[C@@H](CCC(=O)[O-])C2)[nH]n1 ZINC001574326010 960850920 /nfs/dbraw/zinc/85/09/20/960850920.db2.gz FULFXYBHPDCMIN-ONGXEEELSA-N -1 1 324.337 -0.322 20 50 DBGDMM Cc1cc(CC(=O)NNC(=O)[C@@H]2CO[C@H](CCC(=O)[O-])C2)[nH]n1 ZINC001574326002 960851671 /nfs/dbraw/zinc/85/16/71/960851671.db2.gz FULFXYBHPDCMIN-GXSJLCMTSA-N -1 1 324.337 -0.322 20 50 DBGDMM CO[C@H](C(=O)[O-])C(=O)NNC(=O)c1ccc(Cl)cc1O ZINC001604434547 973231022 /nfs/dbraw/zinc/23/10/22/973231022.db2.gz LZQNNAIUYWHNPX-QMMMGPOBSA-N -1 1 302.670 -0.094 20 50 DBGDMM CCC(=O)NNC(=O)[C@@H](C)N1CC[C@@](COC)(C(=O)[O-])C1 ZINC001603486269 973409424 /nfs/dbraw/zinc/40/94/24/973409424.db2.gz ITYBGZRDRAQELC-NOZJJQNGSA-N -1 1 301.343 -0.645 20 50 DBGDMM COC[C@]1(C(=O)[O-])CCN(CC(=O)NNC(=O)C(C)C)C1 ZINC001604541918 973528318 /nfs/dbraw/zinc/52/83/18/973528318.db2.gz MPEUFWBMGYCAHW-ZDUSSCGKSA-N -1 1 301.343 -0.787 20 50 DBGDMM C[C@H]1CN(CCC(=O)NNC(=O)CN(C)C(=O)[O-])C[C@H](C)O1 ZINC000736813180 978358465 /nfs/dbraw/zinc/35/84/65/978358465.db2.gz ZRMBBGLTCDCBBU-UWVGGRQHSA-N -1 1 316.358 -0.757 20 50 DBGDMM C[C@@H]1CN(CCC(=O)[O-])CCN1CC(=O)NNC(=O)C1CC1 ZINC000833629557 605198459 /nfs/dbraw/zinc/19/84/59/605198459.db2.gz WXDNDOCGUREGAO-SNVBAGLBSA-N -1 1 312.370 -0.975 20 50 DBGDMM Cc1oc2nc[nH]c(=O)c2c1C(=O)NNC(=O)CCNC(=O)[O-] ZINC000833934345 605841238 /nfs/dbraw/zinc/84/12/38/605841238.db2.gz HLAWRZIGDOZSEC-UHFFFAOYSA-N -1 1 323.265 -0.344 20 50 DBGDMM O=C(NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1ncn[nH]1 ZINC000826445909 608628564 /nfs/dbraw/zinc/62/85/64/608628564.db2.gz QMUWHWUBTIKXEY-UHFFFAOYSA-N -1 1 306.677 -0.210 20 50 DBGDMM O=C(NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1nc[nH]n1 ZINC000826445909 608628566 /nfs/dbraw/zinc/62/85/66/608628566.db2.gz QMUWHWUBTIKXEY-UHFFFAOYSA-N -1 1 306.677 -0.210 20 50 DBGDMM COC(=O)CNC(=O)NN=Cc1ccc(-c2nn[n-]n2)s1 ZINC000826138448 609523740 /nfs/dbraw/zinc/52/37/40/609523740.db2.gz VIYDDNZOJDVSQV-UHFFFAOYSA-N -1 1 309.311 -0.266 20 50 DBGDMM O=C(CC(F)(F)F)NNC(=O)c1ccc(-c2nn[n-]n2)nc1 ZINC000737807884 945129089 /nfs/dbraw/zinc/12/90/89/945129089.db2.gz NMVCOPUMTAQKSV-UHFFFAOYSA-N -1 1 315.215 -0.025 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)c2ccc[nH]2)c1-c1nnn[n-]1 ZINC000826348340 948070508 /nfs/dbraw/zinc/07/05/08/948070508.db2.gz HYZVLNFHCQYMCR-UHFFFAOYSA-N -1 1 316.281 -0.505 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)c2ccc[nH]2)c1-c1nn[n-]n1 ZINC000826348340 948070518 /nfs/dbraw/zinc/07/05/18/948070518.db2.gz HYZVLNFHCQYMCR-UHFFFAOYSA-N -1 1 316.281 -0.505 20 50 DBGDMM C[C@@H](C(=O)NN=c1ccc(-c2nn[n-]n2)c[nH]1)S(C)(=O)=O ZINC001573729052 948565239 /nfs/dbraw/zinc/56/52/39/948565239.db2.gz FNYHIITZFFIAKB-LURJTMIESA-N -1 1 311.327 -0.862 20 50 DBGDMM O=C([O-])CN1CC[C@H](N2C[C@@H]3[C@@H](Br)[C@@H]3C2)C1=O ZINC001595073582 951614981 /nfs/dbraw/zinc/61/49/81/951614981.db2.gz APGUPXXPAKWLRR-PYHGXSLLSA-N -1 1 303.156 -0.003 20 50 DBGDMM O=C([O-])C1=NO[C@@H](C(=O)NNc2ccnc3cccnc32)C1 ZINC001594888341 954484411 /nfs/dbraw/zinc/48/44/11/954484411.db2.gz CJUYNYBRBDLXOI-SNVBAGLBSA-N -1 1 301.262 -0.276 20 50 DBGDMM Cc1cc(CC(=O)NNC(=O)c2ccc(C(=O)[O-])nc2)[nH]n1 ZINC001605164575 972859944 /nfs/dbraw/zinc/85/99/44/972859944.db2.gz YOIIGMPSPINJHH-UHFFFAOYSA-N -1 1 303.278 -0.185 20 50 DBGDMM CC(C)C(=O)NNC(=O)CN1CCN(CCC(=O)[O-])C[C@@H]1C ZINC001590939533 990975900 /nfs/dbraw/zinc/97/59/00/990975900.db2.gz YQPPIDHNARGKJV-NSHDSACASA-N -1 1 314.386 -0.729 20 50 DBGDMM O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1ccc(F)cc1F ZINC000826425492 607374185 /nfs/dbraw/zinc/37/41/85/607374185.db2.gz GPYMPLVCMSGWAC-UHFFFAOYSA-N -1 1 321.251 -0.120 20 50 DBGDMM Cc1ncsc1C(=O)NNC(=O)[C@@H]1C[C@H](O)CN1C(=O)[O-] ZINC000830828507 603759057 /nfs/dbraw/zinc/75/90/57/603759057.db2.gz CEQGGZUDZBARIA-BQBZGAKWSA-N -1 1 314.323 -0.674 20 50 DBGDMM O=C([O-])N[C@@H]1CCC[C@H]2CN(CC(=O)NNC(=O)C3CC3)C[C@H]21 ZINC000834191025 605460428 /nfs/dbraw/zinc/46/04/28/605460428.db2.gz YMOPGLFYMBCFAN-QJPTWQEYSA-N -1 1 324.381 -0.088 20 50 DBGDMM Cn1cc(-c2nnn[n-]2)c(NC(=O)NNC(=O)C(C)(C)C)n1 ZINC000826357141 608814906 /nfs/dbraw/zinc/81/49/06/608814906.db2.gz SSFLNQGZVOEGJU-UHFFFAOYSA-N -1 1 307.318 -0.201 20 50 DBGDMM Cn1cc(-c2nn[n-]n2)c(NC(=O)NNC(=O)C(C)(C)C)n1 ZINC000826357141 608814909 /nfs/dbraw/zinc/81/49/09/608814909.db2.gz SSFLNQGZVOEGJU-UHFFFAOYSA-N -1 1 307.318 -0.201 20 50 DBGDMM COCCO[C@H](C)C(=O)NN=Cc1ccc(-c2nnn[n-]2)o1 ZINC000821692090 945822925 /nfs/dbraw/zinc/82/29/25/945822925.db2.gz NYWXFWYBQYLCFR-MRVPVSSYSA-N -1 1 308.298 -0.039 20 50 DBGDMM COCCO[C@H](C)C(=O)NN=Cc1ccc(-c2nn[n-]n2)o1 ZINC000821692090 945822935 /nfs/dbraw/zinc/82/29/35/945822935.db2.gz NYWXFWYBQYLCFR-MRVPVSSYSA-N -1 1 308.298 -0.039 20 50 DBGDMM O=C(NN=Cc1ccc(-c2nn[n-]n2)s1)[C@@H]1COCCO1 ZINC000823273736 946387674 /nfs/dbraw/zinc/38/76/74/946387674.db2.gz WJJZAZWFTXAWDU-QMMMGPOBSA-N -1 1 308.323 -0.206 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)NCC2CC2)c1-c1nnn[n-]1 ZINC000826348393 948073000 /nfs/dbraw/zinc/07/30/00/948073000.db2.gz KBWCDICRZIIJPC-UHFFFAOYSA-N -1 1 320.313 -0.554 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)NCC2CC2)c1-c1nn[n-]n1 ZINC000826348393 948073010 /nfs/dbraw/zinc/07/30/10/948073010.db2.gz KBWCDICRZIIJPC-UHFFFAOYSA-N -1 1 320.313 -0.554 20 50 DBGDMM O=C([O-])CN1CC[C@@H](N2C[C@@H]3[C@@H](Br)[C@@H]3C2)C1=O ZINC001595073581 951614191 /nfs/dbraw/zinc/61/41/91/951614191.db2.gz APGUPXXPAKWLRR-JIOCBJNQSA-N -1 1 303.156 -0.003 20 50 DBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)C(C)(C)C(=O)[O-])C[C@@H](C)O1 ZINC001589394896 954359757 /nfs/dbraw/zinc/35/97/57/954359757.db2.gz CTPGOVDOQVMICV-NXEZZACHSA-N -1 1 315.370 -0.256 20 50 DBGDMM Cc1ncsc1C(=O)NNC(=O)N1CCO[C@H](C(=O)[O-])C1 ZINC000819018726 955428924 /nfs/dbraw/zinc/42/89/24/955428924.db2.gz CVKVIPDBOQEOAK-ZETCQYMHSA-N -1 1 314.323 -0.409 20 50 DBGDMM CCC(=O)NNC(=O)[C@H](C)N1CC[C@@](COC)(C(=O)[O-])C1 ZINC001603486271 973409933 /nfs/dbraw/zinc/40/99/33/973409933.db2.gz ITYBGZRDRAQELC-TVQRCGJNSA-N -1 1 301.343 -0.645 20 50 DBGDMM C[C@H](NC(=O)[O-])C(=O)NNC(=O)CCN1C[C@@H](C)O[C@@H](C)C1 ZINC000739180944 978620127 /nfs/dbraw/zinc/62/01/27/978620127.db2.gz HHJAMWJZUZQHMM-AEJSXWLSSA-N -1 1 316.358 -0.711 20 50 DBGDMM CCOC(=O)c1cnc(=NNC(=O)COCC(=O)[O-])[nH]c1C ZINC001596739988 985041297 /nfs/dbraw/zinc/04/12/97/985041297.db2.gz MZLICIZANZUVLB-UHFFFAOYSA-N -1 1 312.282 -0.494 20 50 DBGDMM C[C@H](CN(C)CC(=O)NNC(=O)c1cccc(C#N)c1)C(=O)[O-] ZINC000827442247 601010771 /nfs/dbraw/zinc/01/07/71/601010771.db2.gz HEDLHXCVHNXQBR-SNVBAGLBSA-N -1 1 318.333 -0.028 20 50 DBGDMM Cc1ncsc1C(=O)NNC(=O)[C@H]1C[C@H](O)CN1C(=O)[O-] ZINC000830828508 603759190 /nfs/dbraw/zinc/75/91/90/603759190.db2.gz CEQGGZUDZBARIA-NKWVEPMBSA-N -1 1 314.323 -0.674 20 50 DBGDMM N#Cc1cccc(NNC(=O)Cn2cnc(-c3nn[n-]n3)n2)c1 ZINC000826387130 607728037 /nfs/dbraw/zinc/72/80/37/607728037.db2.gz HPJLLCUGGBFCGW-UHFFFAOYSA-N -1 1 310.281 -0.527 20 50 DBGDMM O=C([O-])NCCCC(=O)NNC(=O)c1ccc2[nH]nnc2c1 ZINC000834230117 605977303 /nfs/dbraw/zinc/97/73/03/605977303.db2.gz RDPWIYMKRZURQU-UHFFFAOYSA-N -1 1 306.282 -0.233 20 50 DBGDMM O=C(NNC(=O)c1ccc(-c2nn[n-]n2)nc1)c1ccncc1 ZINC000738136189 945231125 /nfs/dbraw/zinc/23/11/25/945231125.db2.gz HESMDVXCOAPYLD-UHFFFAOYSA-N -1 1 310.277 -0.269 20 50 DBGDMM Cc1ncsc1C(=O)NNC(=O)N1CCO[C@@H](C(=O)[O-])C1 ZINC000819018725 955429578 /nfs/dbraw/zinc/42/95/78/955429578.db2.gz CVKVIPDBOQEOAK-SSDOTTSWSA-N -1 1 314.323 -0.409 20 50 DBGDMM COC(=O)c1ccc(NNC(=O)[C@]2(C(=O)[O-])CCCO2)nc1 ZINC001593883334 955731279 /nfs/dbraw/zinc/73/12/79/955731279.db2.gz YXOCQXTVNJFNOJ-ZDUSSCGKSA-N -1 1 309.278 -0.055 20 50 DBGDMM O=C([O-])CN1CCN(CC(=O)NNC(=O)c2ccccc2)CC1 ZINC000319613487 970553795 /nfs/dbraw/zinc/55/37/95/970553795.db2.gz NQPKRZLNWIQJIE-UHFFFAOYSA-N -1 1 320.349 -0.850 20 50 DBGDMM C[C@H]1CN(CCC(=O)NNC(=O)CCNC(=O)[O-])C[C@H](C)O1 ZINC000736810344 978358448 /nfs/dbraw/zinc/35/84/48/978358448.db2.gz OBWMMJJZYFKEJY-UWVGGRQHSA-N -1 1 316.358 -0.709 20 50 DBGDMM N#Cc1ccc(NNC(=O)Cn2cnc(-c3nn[n-]n3)n2)cc1 ZINC000826386265 607350524 /nfs/dbraw/zinc/35/05/24/607350524.db2.gz WRUMLAZCXBVTNS-UHFFFAOYSA-N -1 1 310.281 -0.527 20 50 DBGDMM C[C@@H]1CC[C@H](C)N1CC(=O)NNC(=O)NCCNC(=O)[O-] ZINC000825873254 603803069 /nfs/dbraw/zinc/80/30/69/603803069.db2.gz SRDNYHKKKFSBNU-DTORHVGOSA-N -1 1 301.347 -0.543 20 50 DBGDMM C[C@H]1CC[C@H](C)N1CC(=O)NNC(=O)NCCNC(=O)[O-] ZINC000825873255 603803251 /nfs/dbraw/zinc/80/32/51/603803251.db2.gz SRDNYHKKKFSBNU-IUCAKERBSA-N -1 1 301.347 -0.543 20 50 DBGDMM Cc1ncsc1C(=O)NNC(=O)COC1CN(C(=O)[O-])C1 ZINC000830835057 604001438 /nfs/dbraw/zinc/00/14/38/604001438.db2.gz VVNNXUHHJVEHRT-UHFFFAOYSA-N -1 1 314.323 -0.409 20 50 DBGDMM Cc1ncsc1C(=O)NNC(=O)[C@H]1CN(C(=O)[O-])CCO1 ZINC000830835200 604839889 /nfs/dbraw/zinc/83/98/89/604839889.db2.gz YFGGUPBSCDKWTB-SSDOTTSWSA-N -1 1 314.323 -0.409 20 50 DBGDMM O=C(NNC(=O)c1ccc(-c2nn[n-]n2)nc1)c1cccnc1 ZINC000738137139 945242625 /nfs/dbraw/zinc/24/26/25/945242625.db2.gz RLOOBIGJKUAAAP-UHFFFAOYSA-N -1 1 310.277 -0.269 20 50 DBGDMM C[C@H](C(=O)NN=c1ccc(-c2nn[n-]n2)c[nH]1)S(C)(=O)=O ZINC001573729053 948565557 /nfs/dbraw/zinc/56/55/57/948565557.db2.gz FNYHIITZFFIAKB-ZCFIWIBFSA-N -1 1 311.327 -0.862 20 50 DBGDMM CC(C)(C)C(=O)NNC(=O)CN1C[C@H]2COC[C@@]2(C(=O)[O-])C1 ZINC001588630872 959605240 /nfs/dbraw/zinc/60/52/40/959605240.db2.gz MAGDFQMXOPIONG-XPTSAGLGSA-N -1 1 313.354 -0.787 20 50 DBGDMM C[C@H](C(=O)[O-])C(=O)NNC(=O)CCN1C[C@@H](C)O[C@@H](C)C1 ZINC001610100758 970667193 /nfs/dbraw/zinc/66/71/93/970667193.db2.gz KYXSANYJHSXCKR-AEJSXWLSSA-N -1 1 301.343 -0.646 20 50 DBGDMM O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1cccc(F)c1 ZINC000826425840 607339475 /nfs/dbraw/zinc/33/94/75/607339475.db2.gz WHCWFSUDOKSREC-UHFFFAOYSA-N -1 1 303.261 -0.259 20 50 DBGDMM Cc1ncsc1C(=O)NNC(=O)Cn1cc(C(=O)[O-])nn1 ZINC000833010841 601283513 /nfs/dbraw/zinc/28/35/13/601283513.db2.gz XHPDTKQMIXRYDK-UHFFFAOYSA-N -1 1 310.295 -0.798 20 50 DBGDMM COc1csc(C(=O)NNC(=O)NCCNC(=O)[O-])c1 ZINC000829655343 604174222 /nfs/dbraw/zinc/17/42/22/604174222.db2.gz URNWYKOMXYRIOG-UHFFFAOYSA-N -1 1 302.312 -0.032 20 50 DBGDMM Cc1oc2nc[nH]c(=O)c2c1C(=O)NNC(=O)CNC(=O)[O-] ZINC000833936299 605461785 /nfs/dbraw/zinc/46/17/85/605461785.db2.gz VYNBDAXDNLCNDE-UHFFFAOYSA-N -1 1 309.238 -0.735 20 50 DBGDMM Cc1nnc(SCCC(=O)NNC(=O)CNC(=O)[O-])[nH]1 ZINC000833928752 605472295 /nfs/dbraw/zinc/47/22/95/605472295.db2.gz UFXMRRSTJAQMFY-UHFFFAOYSA-N -1 1 302.316 -0.990 20 50 DBGDMM O=C([O-])NCC(=O)NNC(=O)c1cn[nH]c1-c1cccnc1 ZINC000834202942 605487903 /nfs/dbraw/zinc/48/79/03/605487903.db2.gz CMBFGUAZQOLVTB-UHFFFAOYSA-N -1 1 304.266 -0.500 20 50 DBGDMM CC(C)CCC(=O)NNC(=O)Cn1cnc(-c2nn[n-]n2)n1 ZINC000820069281 945343261 /nfs/dbraw/zinc/34/32/61/945343261.db2.gz YSNBQHWTJOGJDU-UHFFFAOYSA-N -1 1 307.318 -0.958 20 50 DBGDMM CN(C)CCN(CC(=O)[O-])S(=O)(=O)CBr ZINC000820539564 955473583 /nfs/dbraw/zinc/47/35/83/955473583.db2.gz RACHIAMKBFXQGY-UHFFFAOYSA-N -1 1 303.178 -0.383 20 50 DBGDMM Cc1cc(NNC(=O)[C@H]2CCCN(CC(=O)[O-])C2=O)nc(C)n1 ZINC001574343201 960946766 /nfs/dbraw/zinc/94/67/66/960946766.db2.gz ITJRCTQDQHFOSV-SNVBAGLBSA-N -1 1 321.337 -0.140 20 50 DBGDMM Cc1cc(NNC(=O)[C@@H]2CCCN(CC(=O)[O-])C2=O)nc(C)n1 ZINC001574343200 960947056 /nfs/dbraw/zinc/94/70/56/960947056.db2.gz ITJRCTQDQHFOSV-JTQLQIEISA-N -1 1 321.337 -0.140 20 50 DBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)CCNC(=O)[O-])C[C@@H](C)O1 ZINC000736810172 978358565 /nfs/dbraw/zinc/35/85/65/978358565.db2.gz OBWMMJJZYFKEJY-NXEZZACHSA-N -1 1 316.358 -0.709 20 50 DBGDMM CN(C)[C@@H](CNC(=O)NNC(=O)C(=O)[O-])c1ccc(F)cc1 ZINC001598170014 990695795 /nfs/dbraw/zinc/69/57/95/990695795.db2.gz IYTDYABCOMAXKA-JTQLQIEISA-N -1 1 312.301 -0.157 20 50 DBGDMM CC(=NNC(=O)Cc1cc(C)n[nH]1)c1cn(CC(=O)[O-])nn1 ZINC000825798648 604784506 /nfs/dbraw/zinc/78/45/06/604784506.db2.gz PZLGUNZRODWITG-UHFFFAOYSA-N -1 1 305.298 -0.523 20 50 DBGDMM O=C([O-])NCC(=O)NNC(=O)c1cccc(-n2cccn2)n1 ZINC000834203566 605449153 /nfs/dbraw/zinc/44/91/53/605449153.db2.gz WUGUEHCGAMCEJN-UHFFFAOYSA-N -1 1 304.266 -0.704 20 50 DBGDMM COC(=O)c1ccc(NNC(=O)[C@@]2(C(=O)[O-])CCCO2)nc1 ZINC001593883333 955731070 /nfs/dbraw/zinc/73/10/70/955731070.db2.gz YXOCQXTVNJFNOJ-CYBMUJFWSA-N -1 1 309.278 -0.055 20 50 DBGDMM C[C@@H](C(=O)[O-])C(=O)NNC(=O)CCN1C[C@@H](C)O[C@@H](C)C1 ZINC001610100761 970667473 /nfs/dbraw/zinc/66/74/73/970667473.db2.gz KYXSANYJHSXCKR-KXUCPTDWSA-N -1 1 301.343 -0.646 20 50 DBGDMM C[C@H]1CN(CCC(=O)NNC(=O)CCCC(=O)[O-])C[C@H](C)O1 ZINC001603461479 973302066 /nfs/dbraw/zinc/30/20/66/973302066.db2.gz POBWBGXIJVQTCG-QWRGUYRKSA-N -1 1 315.370 -0.112 20 50 DBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)[C@@H]2C[C@@H]2C(=O)[O-])C[C@@H](C)O1 ZINC000736808887 978357314 /nfs/dbraw/zinc/35/73/14/978357314.db2.gz KGSBPGFCOULVRC-DBIOUOCHSA-N -1 1 313.354 -0.646 20 50 DBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)[C@@H]2C[C@@H]2C(=O)[O-])C[C@H](C)O1 ZINC000736808890 978357490 /nfs/dbraw/zinc/35/74/90/978357490.db2.gz KGSBPGFCOULVRC-YTWAJWBKSA-N -1 1 313.354 -0.646 20 50 DBGDMM CN(C)[C@H](CNC(=O)NNC(=O)C(=O)[O-])c1ccc(F)cc1 ZINC001598170020 990695534 /nfs/dbraw/zinc/69/55/34/990695534.db2.gz IYTDYABCOMAXKA-SNVBAGLBSA-N -1 1 312.301 -0.157 20 50 DBGDMM C[C@@H]1CC[C@@H](C)N1CC(=O)NNC(=O)NCCNC(=O)[O-] ZINC000825873256 603802994 /nfs/dbraw/zinc/80/29/94/603802994.db2.gz SRDNYHKKKFSBNU-RKDXNWHRSA-N -1 1 301.347 -0.543 20 50 DBGDMM O=C([O-])NCCNC(=O)NNC(=O)[C@@H]1CCCc2[nH]ncc21 ZINC000832652492 603987967 /nfs/dbraw/zinc/98/79/67/603987967.db2.gz CNACEKXGSMAVMG-SSDOTTSWSA-N -1 1 310.314 -0.572 20 50 DBGDMM CN(C)c1nccc(NNC(=O)[C@@H]2CN(C(=O)[O-])CCO2)n1 ZINC000828081215 605355880 /nfs/dbraw/zinc/35/58/80/605355880.db2.gz OIFQODPHNSTJHJ-QMMMGPOBSA-N -1 1 310.314 -0.636 20 50 DBGDMM Cc1nc(C(=O)NNC(=O)NCCNC(=O)[O-])c(C)s1 ZINC000833912798 605867938 /nfs/dbraw/zinc/86/79/38/605867938.db2.gz PGOBMZPOOPWQLP-UHFFFAOYSA-N -1 1 301.328 -0.028 20 50 DBGDMM Cc1cc(CC(=O)NNC(=O)C2(C(=O)[O-])CCOCC2)[nH]n1 ZINC001594300861 957906157 /nfs/dbraw/zinc/90/61/57/957906157.db2.gz VLYQVEVIHVSPQA-UHFFFAOYSA-N -1 1 310.310 -0.711 20 50 DBGDMM CC(C)(NCC(=O)NNC(=O)c1cccc(C#N)c1)C(=O)[O-] ZINC001588795004 961375166 /nfs/dbraw/zinc/37/51/66/961375166.db2.gz DJJJHTVYMJDNJQ-UHFFFAOYSA-N -1 1 304.306 -0.228 20 50 DBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)CCCC(=O)[O-])C[C@@H](C)O1 ZINC001603461471 973302107 /nfs/dbraw/zinc/30/21/07/973302107.db2.gz POBWBGXIJVQTCG-GHMZBOCLSA-N -1 1 315.370 -0.112 20 50 DBGDMM Cc1ncsc1C(=O)NNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[O-] ZINC000830828510 603759332 /nfs/dbraw/zinc/75/93/32/603759332.db2.gz CEQGGZUDZBARIA-RQJHMYQMSA-N -1 1 314.323 -0.674 20 50 DBGDMM Cc1cc(CC(=O)NNC(=O)NC2CCN(C(=O)[O-])CC2)[nH]n1 ZINC000830031674 604219567 /nfs/dbraw/zinc/21/95/67/604219567.db2.gz XPWGQAVNEARRCF-UHFFFAOYSA-N -1 1 324.341 -0.267 20 50 DBGDMM O=C(NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1cnn[nH]1 ZINC000826445884 608572507 /nfs/dbraw/zinc/57/25/07/608572507.db2.gz PHMWFPGSCVOEIA-UHFFFAOYSA-N -1 1 306.677 -0.210 20 50 DBGDMM Cc1cc(C(=O)[N-]NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)n[nH]1 ZINC000822175880 945969440 /nfs/dbraw/zinc/96/94/40/945969440.db2.gz AZWWGOBIFZOSNG-UHFFFAOYSA-N -1 1 301.270 -0.699 20 50 DBGDMM O=C(NN=Cc1ccc(-c2nn[n-]n2)s1)C(=O)NC1CC1 ZINC000823273814 946391473 /nfs/dbraw/zinc/39/14/73/946391473.db2.gz ZJWDAWJTLZRZEO-UHFFFAOYSA-N -1 1 305.323 -0.343 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)NC2CC2)c1-c1nnn[n-]1 ZINC000826348347 948071362 /nfs/dbraw/zinc/07/13/62/948071362.db2.gz IKTBCJUIQCAMKT-UHFFFAOYSA-N -1 1 306.286 -0.802 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)NC2CC2)c1-c1nn[n-]n1 ZINC000826348347 948071372 /nfs/dbraw/zinc/07/13/72/948071372.db2.gz IKTBCJUIQCAMKT-UHFFFAOYSA-N -1 1 306.286 -0.802 20 50 DBGDMM C[C@H](CC(=O)NN=c1ccc(-c2nn[n-]n2)c[nH]1)NC(N)=O ZINC001574507427 950456204 /nfs/dbraw/zinc/45/62/04/950456204.db2.gz IUFFVISTPJZQBT-ZCFIWIBFSA-N -1 1 305.302 -0.848 20 50 DBGDMM C[C@H](NC(=O)[O-])C(=O)NNC(=O)CCN1C[C@H](C)O[C@@H](C)C1 ZINC000739180955 978620013 /nfs/dbraw/zinc/62/00/13/978620013.db2.gz HHJAMWJZUZQHMM-GUBZILKMSA-N -1 1 316.358 -0.711 20 50 DBGDMM CC(C)C(=O)NNC(=O)CN1CCN(CCC(=O)[O-])C[C@H]1C ZINC001590939532 990975966 /nfs/dbraw/zinc/97/59/66/990975966.db2.gz YQPPIDHNARGKJV-LLVKDONJSA-N -1 1 314.386 -0.729 20 50 DBGDMM COC(=O)CCCN1CCC(=NNC(=O)NCC(=O)[O-])CC1 ZINC001598852183 996613492 /nfs/dbraw/zinc/61/34/92/996613492.db2.gz MHYGOJKULOJMHL-UHFFFAOYSA-N -1 1 314.342 -0.225 20 50 DBGDMM O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1cccc(F)c1F ZINC000826425800 607398128 /nfs/dbraw/zinc/39/81/28/607398128.db2.gz UMXSBSGBZOAWKF-UHFFFAOYSA-N -1 1 321.251 -0.120 20 50 DBGDMM C[C@@H](CN(C)CC(=O)NNC(=O)c1cccc(C#N)c1)C(=O)[O-] ZINC000827442242 601010702 /nfs/dbraw/zinc/01/07/02/601010702.db2.gz HEDLHXCVHNXQBR-JTQLQIEISA-N -1 1 318.333 -0.028 20 50 DBGDMM Cc1ncsc1C(=O)NNC(=O)[C@H]1C[C@@H](O)CN1C(=O)[O-] ZINC000830828509 603759156 /nfs/dbraw/zinc/75/91/56/603759156.db2.gz CEQGGZUDZBARIA-RNFRBKRXSA-N -1 1 314.323 -0.674 20 50 DBGDMM Cc1ncsc1C(=O)NNC(=O)[C@@H]1CN(C(=O)[O-])CCO1 ZINC000830835201 604839704 /nfs/dbraw/zinc/83/97/04/604839704.db2.gz YFGGUPBSCDKWTB-ZETCQYMHSA-N -1 1 314.323 -0.409 20 50 DBGDMM CCNC(=O)CC(=O)NNc1oc(C(C)C)nc1-c1nn[n-]n1 ZINC000825465937 609215386 /nfs/dbraw/zinc/21/53/86/609215386.db2.gz SZYLZXNSUZZQDK-UHFFFAOYSA-N -1 1 322.329 -0.053 20 50 DBGDMM COc1cccc(=NNC(=O)Cn2cnc(-c3nn[n-]n3)n2)[nH]1 ZINC000826216487 609262811 /nfs/dbraw/zinc/26/28/11/609262811.db2.gz ATKQCCCFZIODDJ-UHFFFAOYSA-N -1 1 316.285 -0.995 20 50 DBGDMM CC(C)(C)OC(=O)NNC(=O)Cn1cnc(-c2nn[n-]n2)n1 ZINC000819940258 945315396 /nfs/dbraw/zinc/31/53/96/945315396.db2.gz UXGLKPKPHQPRNT-UHFFFAOYSA-N -1 1 309.290 -0.986 20 50 DBGDMM Cc1cc(C(=O)[N-]NC(=O)c2cc(-c3nn[nH]n3)cn2C)n[nH]1 ZINC000822176666 945972504 /nfs/dbraw/zinc/97/25/04/945972504.db2.gz OFFXANZPNDGUPL-UHFFFAOYSA-N -1 1 315.297 -0.688 20 50 DBGDMM O=C(CN1CCCC1=O)NN=Cc1ccc(-c2nnn[n-]2)o1 ZINC000822996832 946256690 /nfs/dbraw/zinc/25/66/90/946256690.db2.gz JWJAMTCOHFQKAM-UHFFFAOYSA-N -1 1 303.282 -0.468 20 50 DBGDMM O=C(CN1CCCC1=O)NN=Cc1ccc(-c2nn[n-]n2)o1 ZINC000822996832 946256697 /nfs/dbraw/zinc/25/66/97/946256697.db2.gz JWJAMTCOHFQKAM-UHFFFAOYSA-N -1 1 303.282 -0.468 20 50 DBGDMM C[C@H](C(=O)[O-])C(=O)NNC(=O)CCN1C[C@@H](C)O[C@H](C)C1 ZINC001610100760 970666871 /nfs/dbraw/zinc/66/68/71/970666871.db2.gz KYXSANYJHSXCKR-BBBLOLIVSA-N -1 1 301.343 -0.646 20 50 DBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C[C@@H](C)O1 ZINC000736808888 978357676 /nfs/dbraw/zinc/35/76/76/978357676.db2.gz KGSBPGFCOULVRC-GWOFURMSSA-N -1 1 313.354 -0.646 20 50 DBGDMM C[C@H](CN(C)CC(=O)NNC(=O)c1ccc(C#N)cc1)C(=O)[O-] ZINC000827442755 601010754 /nfs/dbraw/zinc/01/07/54/601010754.db2.gz QZXHDPLATGOPPZ-SNVBAGLBSA-N -1 1 318.333 -0.028 20 50 DBGDMM O=C([O-])NCCNC(=O)NNC(=O)[C@H]1CCCc2[nH]ncc21 ZINC000832652493 603987728 /nfs/dbraw/zinc/98/77/28/603987728.db2.gz CNACEKXGSMAVMG-ZETCQYMHSA-N -1 1 310.314 -0.572 20 50 DBGDMM O=C([O-])NCCNC(=O)NNC(=O)c1ccc2cc[nH]c2n1 ZINC000834243460 605698583 /nfs/dbraw/zinc/69/85/83/605698583.db2.gz NASYVIFBLSPPJI-UHFFFAOYSA-N -1 1 306.282 -0.226 20 50 DBGDMM Cc1ncc(C(=O)NNC(=O)NC2CCN(C(=O)[O-])CC2)[nH]1 ZINC000833912111 606036343 /nfs/dbraw/zinc/03/63/43/606036343.db2.gz CFSJABBOWAPRNA-UHFFFAOYSA-N -1 1 310.314 -0.195 20 50 DBGDMM Cn1cc(C(=O)NNC(=O)c2ccc(-c3nn[n-]n3)nc2)cn1 ZINC000737602562 945100283 /nfs/dbraw/zinc/10/02/83/945100283.db2.gz JSJHECFIEOWNOH-UHFFFAOYSA-N -1 1 313.281 -0.930 20 50 DBGDMM O=C(NCC1CC1)NNC(=O)c1ccc(-c2nn[n-]n2)nc1 ZINC000738044790 945176735 /nfs/dbraw/zinc/17/67/35/945176735.db2.gz LPMYWDSVOMYDJG-UHFFFAOYSA-N -1 1 302.298 -0.384 20 50 DBGDMM C=CCNC(=S)NNC(=O)c1ccc(-c2nnn[n-]2)nc1 ZINC000735432245 944649672 /nfs/dbraw/zinc/64/96/72/944649672.db2.gz ONYZZNBQRWAMQI-UHFFFAOYSA-N -1 1 304.339 -0.443 20 50 DBGDMM C=CCNC(=S)NNC(=O)c1ccc(-c2nn[n-]n2)nc1 ZINC000735432245 944649686 /nfs/dbraw/zinc/64/96/86/944649686.db2.gz ONYZZNBQRWAMQI-UHFFFAOYSA-N -1 1 304.339 -0.443 20 50 DBGDMM CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)[C@H]2CCC(=O)N2)o1 ZINC000735939164 944719301 /nfs/dbraw/zinc/71/93/01/944719301.db2.gz KIIIQSLCFJBSIE-ZCFIWIBFSA-N -1 1 320.313 -0.300 20 50 DBGDMM CCCNC(=O)NNC(=O)Cc1noc(C)c1-c1nnn[n-]1 ZINC000825332989 947157235 /nfs/dbraw/zinc/15/72/35/947157235.db2.gz ORVGPYNHGCCKKQ-UHFFFAOYSA-N -1 1 308.302 -0.554 20 50 DBGDMM CCCNC(=O)NNC(=O)Cc1noc(C)c1-c1nn[n-]n1 ZINC000825332989 947157241 /nfs/dbraw/zinc/15/72/41/947157241.db2.gz ORVGPYNHGCCKKQ-UHFFFAOYSA-N -1 1 308.302 -0.554 20 50 DBGDMM O=C([O-])COCC(=O)NNC(=O)c1ccc(Cl)cc1O ZINC001595107248 951884786 /nfs/dbraw/zinc/88/47/86/951884786.db2.gz OEMUWYRSZRHBJR-UHFFFAOYSA-N -1 1 302.670 -0.092 20 50 DBGDMM O=C([O-])CN1CCC[C@@H](C(=O)NNc2ncc(F)cn2)C1=O ZINC001574719716 962753243 /nfs/dbraw/zinc/75/32/43/962753243.db2.gz MPUNKLZLXDLWNS-QMMMGPOBSA-N -1 1 311.273 -0.618 20 50 DBGDMM O=C([O-])CN1CCC[C@@H](C(=O)NN=c2ncc(F)c[nH]2)C1=O ZINC001574719716 962753263 /nfs/dbraw/zinc/75/32/63/962753263.db2.gz MPUNKLZLXDLWNS-QMMMGPOBSA-N -1 1 311.273 -0.618 20 50 DBGDMM CO[C@@H](C(=O)[O-])C(=O)NNC(=O)c1ccc(Cl)cc1O ZINC001604434546 973231212 /nfs/dbraw/zinc/23/12/12/973231212.db2.gz LZQNNAIUYWHNPX-MRVPVSSYSA-N -1 1 302.670 -0.094 20 50 DBGDMM Cc1csc(CC(=O)NNC(=O)CNC(C)(C)C(=O)[O-])n1 ZINC001605381588 973344920 /nfs/dbraw/zinc/34/49/20/973344920.db2.gz ZRUBOSVDNOPSNI-UHFFFAOYSA-N -1 1 314.367 -0.406 20 50 DBGDMM COC[C@@]1(C(=O)[O-])CCN(CC(=O)NNC(=O)C(C)C)C1 ZINC001604541909 973529091 /nfs/dbraw/zinc/52/90/91/973529091.db2.gz MPEUFWBMGYCAHW-CYBMUJFWSA-N -1 1 301.343 -0.787 20 50 DBGDMM N#Cc1ccc(=NNC(=O)[C@H]2CCCN(CC(=O)[O-])C2=O)[nH]c1 ZINC001605612431 973927118 /nfs/dbraw/zinc/92/71/18/973927118.db2.gz LSLRGBYAIIBHKI-SNVBAGLBSA-N -1 1 317.305 -0.280 20 50 DBGDMM C[C@H](NC(=O)[O-])C(=O)NNC(=O)CCN1C[C@@H](C)O[C@H](C)C1 ZINC000739180948 978620112 /nfs/dbraw/zinc/62/01/12/978620112.db2.gz HHJAMWJZUZQHMM-BBBLOLIVSA-N -1 1 316.358 -0.711 20 50 DBGDMM O=C([O-])N[C@@H]1CCC[C@H]2CN(CC(=O)NNC(=O)C3CC3)C[C@@H]21 ZINC000834191027 605460398 /nfs/dbraw/zinc/46/03/98/605460398.db2.gz YMOPGLFYMBCFAN-SDDRHHMPSA-N -1 1 324.381 -0.088 20 50 DBGDMM O=C([O-])NCCC(=O)NNC(=O)c1cccc(-n2cccn2)n1 ZINC000834228867 605845723 /nfs/dbraw/zinc/84/57/23/605845723.db2.gz RKFTUOSUCXETSL-UHFFFAOYSA-N -1 1 318.293 -0.314 20 50 DBGDMM CNC(=O)NCC(=O)NNc1oc(C(C)C)nc1-c1nn[n-]n1 ZINC000826067180 608046341 /nfs/dbraw/zinc/04/63/41/608046341.db2.gz DKXFAYJFJKCKDJ-UHFFFAOYSA-N -1 1 323.317 -0.650 20 50 DBGDMM COc1cccc(=NNC(=O)[C@@H]2CCCN(CC(=O)[O-])C2=O)[nH]1 ZINC001594131803 958682635 /nfs/dbraw/zinc/68/26/35/958682635.db2.gz NPCPAFVZCYMLQU-VIFPVBQESA-N -1 1 322.321 -0.144 20 50 DBGDMM N#Cc1ccc(=NNC(=O)NCCOCCOCC(=O)[O-])[nH]c1 ZINC001574487545 961687430 /nfs/dbraw/zinc/68/74/30/961687430.db2.gz CBACQPBPBGWIMM-UHFFFAOYSA-N -1 1 323.309 -0.303 20 50 DBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)CCCC(=O)[O-])C[C@H](C)O1 ZINC001603461476 973302431 /nfs/dbraw/zinc/30/24/31/973302431.db2.gz POBWBGXIJVQTCG-PHIMTYICSA-N -1 1 315.370 -0.112 20 50 DBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)CN(C)C(=O)[O-])C[C@H](C)O1 ZINC000736813174 978357983 /nfs/dbraw/zinc/35/79/83/978357983.db2.gz ZRMBBGLTCDCBBU-AOOOYVTPSA-N -1 1 316.358 -0.757 20 50 DBGDMM C[C@H](CN1CCOCC1)C(=O)NN=Cc1cccn1CC(=O)[O-] ZINC001592622813 978591599 /nfs/dbraw/zinc/59/15/99/978591599.db2.gz BLRXAPZGTKOTOI-GFCCVEGCSA-N -1 1 322.365 -0.009 20 50 DBGDMM O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1ccnc(F)c1 ZINC000826425699 609301506 /nfs/dbraw/zinc/30/15/06/609301506.db2.gz PJBLUIVIILMMJW-UHFFFAOYSA-N -1 1 304.249 -0.864 20 50 DBGDMM O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1cc(Cl)ccn1 ZINC000826425648 609399682 /nfs/dbraw/zinc/39/96/82/609399682.db2.gz MPWIVNKUVJWHQU-UHFFFAOYSA-N -1 1 320.704 -0.350 20 50 DBGDMM O=C(Cc1ccncc1)NNC(=O)c1ccc(-c2nnn[n-]2)nc1 ZINC000823115578 946317647 /nfs/dbraw/zinc/31/76/47/946317647.db2.gz QYAVGHCDNYYEKH-UHFFFAOYSA-N -1 1 324.304 -0.340 20 50 DBGDMM O=C(Cc1ccncc1)NNC(=O)c1ccc(-c2nn[n-]n2)nc1 ZINC000823115578 946317664 /nfs/dbraw/zinc/31/76/64/946317664.db2.gz QYAVGHCDNYYEKH-UHFFFAOYSA-N -1 1 324.304 -0.340 20 50 DBGDMM O=C(NN=Cc1ccc(-c2nnn[n-]2)o1)C(=O)N1CCCC1 ZINC000823273488 946382139 /nfs/dbraw/zinc/38/21/39/946382139.db2.gz PDLYHVJVZCYHEJ-UHFFFAOYSA-N -1 1 303.282 -0.468 20 50 DBGDMM O=C(NN=Cc1ccc(-c2nn[n-]n2)o1)C(=O)N1CCCC1 ZINC000823273488 946382149 /nfs/dbraw/zinc/38/21/49/946382149.db2.gz PDLYHVJVZCYHEJ-UHFFFAOYSA-N -1 1 303.282 -0.468 20 50 DBGDMM CCCCNC(=O)NNC(=O)Cc1noc(C)c1-c1nnn[n-]1 ZINC000825291092 947145523 /nfs/dbraw/zinc/14/55/23/947145523.db2.gz MDNNLMAPLIGKQU-UHFFFAOYSA-N -1 1 322.329 -0.164 20 50 DBGDMM CCCCNC(=O)NNC(=O)Cc1noc(C)c1-c1nn[n-]n1 ZINC000825291092 947145532 /nfs/dbraw/zinc/14/55/32/947145532.db2.gz MDNNLMAPLIGKQU-UHFFFAOYSA-N -1 1 322.329 -0.164 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)c2ccoc2)c1-c1nnn[n-]1 ZINC000826348556 948076357 /nfs/dbraw/zinc/07/63/57/948076357.db2.gz RZVDSURVFQOJOI-UHFFFAOYSA-N -1 1 317.265 -0.240 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)c2ccoc2)c1-c1nn[n-]n1 ZINC000826348556 948076369 /nfs/dbraw/zinc/07/63/69/948076369.db2.gz RZVDSURVFQOJOI-UHFFFAOYSA-N -1 1 317.265 -0.240 20 50 DBGDMM C[C@@H](CC(=O)NN=c1ccc(-c2nn[n-]n2)c[nH]1)NC(N)=O ZINC001574507424 950455989 /nfs/dbraw/zinc/45/59/89/950455989.db2.gz IUFFVISTPJZQBT-LURJTMIESA-N -1 1 305.302 -0.848 20 50 DBGDMM COc1cccc(=NNC(=O)[C@H]2CCCN(CC(=O)[O-])C2=O)[nH]1 ZINC001594131802 958682671 /nfs/dbraw/zinc/68/26/71/958682671.db2.gz NPCPAFVZCYMLQU-SECBINFHSA-N -1 1 322.321 -0.144 20 50 DBGDMM Cc1cc(CC(=O)NNC(=O)[C@H]2CO[C@@H](CCC(=O)[O-])C2)[nH]n1 ZINC001574326007 960850271 /nfs/dbraw/zinc/85/02/71/960850271.db2.gz FULFXYBHPDCMIN-KOLCDFICSA-N -1 1 324.337 -0.322 20 50 DBGDMM CCC(=O)NNC(=O)[C@@H](C)N1CC[C@](COC)(C(=O)[O-])C1 ZINC001603486270 973409576 /nfs/dbraw/zinc/40/95/76/973409576.db2.gz ITYBGZRDRAQELC-RNCFNFMXSA-N -1 1 301.343 -0.645 20 50 DBGDMM N#Cc1ccc(=NNC(=O)[C@@H]2CCCN(CC(=O)[O-])C2=O)[nH]c1 ZINC001605612425 973926583 /nfs/dbraw/zinc/92/65/83/973926583.db2.gz LSLRGBYAIIBHKI-JTQLQIEISA-N -1 1 317.305 -0.280 20 50 DBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C[C@H](C)O1 ZINC000736808889 978357561 /nfs/dbraw/zinc/35/75/61/978357561.db2.gz KGSBPGFCOULVRC-LMLFDSFASA-N -1 1 313.354 -0.646 20 50 DBGDMM CN(CCNC(=O)NNC(=O)C(=O)[O-])Cc1ccc(F)cc1 ZINC001598491412 992297421 /nfs/dbraw/zinc/29/74/21/992297421.db2.gz VJCCKIMINFMKEY-UHFFFAOYSA-N -1 1 312.301 -0.328 20 50 DBGDMM C[C@@H](CN(C)CC(=O)NNC(=O)c1ccc(C#N)cc1)C(=O)[O-] ZINC000827442754 601010854 /nfs/dbraw/zinc/01/08/54/601010854.db2.gz QZXHDPLATGOPPZ-JTQLQIEISA-N -1 1 318.333 -0.028 20 50 DBGDMM C[C@@H](C(=O)NNC(=O)NCCNC(=O)[O-])N1CCCCCC1 ZINC000823701558 603802341 /nfs/dbraw/zinc/80/23/41/603802341.db2.gz FJOZFYKSWQAEHM-JTQLQIEISA-N -1 1 315.374 -0.151 20 50 DBGDMM C[C@H]1CN(CCC(=O)[O-])CCN1CC(=O)NNC(=O)C1CC1 ZINC000833629556 605198339 /nfs/dbraw/zinc/19/83/39/605198339.db2.gz WXDNDOCGUREGAO-JTQLQIEISA-N -1 1 312.370 -0.975 20 50 DBGDMM CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)[C@@H]2CCC(=O)N2)o1 ZINC000735939157 944719261 /nfs/dbraw/zinc/71/92/61/944719261.db2.gz KIIIQSLCFJBSIE-LURJTMIESA-N -1 1 320.313 -0.300 20 50 DBGDMM O=C(Cn1cnc(-c2nn[n-]n2)n1)NNc1ccc(F)cc1 ZINC000823131270 946323646 /nfs/dbraw/zinc/32/36/46/946323646.db2.gz DXRMRTDIRZBGHY-UHFFFAOYSA-N -1 1 303.261 -0.259 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)C2CCC2)c1-c1nnn[n-]1 ZINC000826347937 948063230 /nfs/dbraw/zinc/06/32/30/948063230.db2.gz MQWLAUFODBGWNZ-UHFFFAOYSA-N -1 1 305.298 -0.347 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)C2CCC2)c1-c1nn[n-]n1 ZINC000826347937 948063241 /nfs/dbraw/zinc/06/32/41/948063241.db2.gz MQWLAUFODBGWNZ-UHFFFAOYSA-N -1 1 305.298 -0.347 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)NC(C)C)c1-c1nnn[n-]1 ZINC000826348668 948077725 /nfs/dbraw/zinc/07/77/25/948077725.db2.gz XWCGKCQHPYVIDW-UHFFFAOYSA-N -1 1 308.302 -0.556 20 50 DBGDMM Cc1onc(CC(=O)NNC(=O)NC(C)C)c1-c1nn[n-]n1 ZINC000826348668 948077736 /nfs/dbraw/zinc/07/77/36/948077736.db2.gz XWCGKCQHPYVIDW-UHFFFAOYSA-N -1 1 308.302 -0.556 20 50 DBGDMM Cc1cc(CC(=O)NNC(=O)[C@H]2CO[C@H](CCC(=O)[O-])C2)[nH]n1 ZINC001574326009 960850825 /nfs/dbraw/zinc/85/08/25/960850825.db2.gz FULFXYBHPDCMIN-MWLCHTKSSA-N -1 1 324.337 -0.322 20 50 DBGDMM CCC(=O)NNC(=O)[C@H](C)N1CC[C@](COC)(C(=O)[O-])C1 ZINC001603486272 973409672 /nfs/dbraw/zinc/40/96/72/973409672.db2.gz ITYBGZRDRAQELC-ZANVPECISA-N -1 1 301.343 -0.645 20 50 DBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)CCNC(=O)[O-])C[C@H](C)O1 ZINC000736810171 978358284 /nfs/dbraw/zinc/35/82/84/978358284.db2.gz OBWMMJJZYFKEJY-AOOOYVTPSA-N -1 1 316.358 -0.709 20 50 DBGDMM CN(C)c1nccc(NNC(=O)[C@H]2CN(C(=O)[O-])CCO2)n1 ZINC000828081214 605356076 /nfs/dbraw/zinc/35/60/76/605356076.db2.gz OIFQODPHNSTJHJ-MRVPVSSYSA-N -1 1 310.314 -0.636 20 50 DBGDMM O=C([O-])NCC(=O)NCC(=O)NNc1ccnc2ccccc21 ZINC000834197998 605400333 /nfs/dbraw/zinc/40/03/33/605400333.db2.gz DZVJVMLLNFNZMS-UHFFFAOYSA-N -1 1 317.305 -0.516 20 50 DBGDMM Cc1cc(C(=O)[N-]NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)n[nH]1 ZINC000826260111 608107944 /nfs/dbraw/zinc/10/79/44/608107944.db2.gz WSSQMHMFVPTCKF-UHFFFAOYSA-N -1 1 301.270 -0.699 20 50 DBGDMM O=C(Cc1cccnc1)NNC(=O)c1ccc(-c2nnn[n-]2)nc1 ZINC000737973173 945169316 /nfs/dbraw/zinc/16/93/16/945169316.db2.gz CJGNFMVOCJLDTA-UHFFFAOYSA-N -1 1 324.304 -0.340 20 50 DBGDMM O=C(Cc1cccnc1)NNC(=O)c1ccc(-c2nn[n-]n2)nc1 ZINC000737973173 945169323 /nfs/dbraw/zinc/16/93/23/945169323.db2.gz CJGNFMVOCJLDTA-UHFFFAOYSA-N -1 1 324.304 -0.340 20 50 DBGDMM O=C(Cc1ccccn1)NNC(=O)c1ccc(-c2nnn[n-]2)nc1 ZINC000737975262 945171451 /nfs/dbraw/zinc/17/14/51/945171451.db2.gz XBVSRIRPVJQQDM-UHFFFAOYSA-N -1 1 324.304 -0.340 20 50 DBGDMM O=C(Cc1ccccn1)NNC(=O)c1ccc(-c2nn[n-]n2)nc1 ZINC000737975262 945171457 /nfs/dbraw/zinc/17/14/57/945171457.db2.gz XBVSRIRPVJQQDM-UHFFFAOYSA-N -1 1 324.304 -0.340 20 50 DBGDMM CC(C)NC(=O)C(=O)NN=Cc1ccc(-c2nn[n-]n2)s1 ZINC000820134350 945361187 /nfs/dbraw/zinc/36/11/87/945361187.db2.gz ZDCQQGHWEJLUGF-UHFFFAOYSA-N -1 1 307.339 -0.097 20 50 DBGDMM Cc1cc(C(=O)[N-]NC(=O)c2cccc(-c3nn[nH]n3)c2)n[nH]1 ZINC000737236898 945017548 /nfs/dbraw/zinc/01/75/48/945017548.db2.gz UELPXZRIXROETL-UHFFFAOYSA-N -1 1 312.293 -0.027 20 50 DBGDMM Cc1cc(C(=O)[N-]NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)n[nH]1 ZINC000826259888 947748774 /nfs/dbraw/zinc/74/87/74/947748774.db2.gz LBRRORUYBUKFFJ-UHFFFAOYSA-N -1 1 301.270 -0.699 20 50 DBGDMM C[C@H]1CN(CCC(=O)NNC(=O)C(C)(C)C(=O)[O-])C[C@H](C)O1 ZINC001589394898 954358992 /nfs/dbraw/zinc/35/89/92/954358992.db2.gz CTPGOVDOQVMICV-UWVGGRQHSA-N -1 1 315.370 -0.256 20 50 DBGDMM C[C@@H](C(=O)[O-])C(=O)NNC(=O)CCN1C[C@@H](C)O[C@H](C)C1 ZINC001610100763 970667118 /nfs/dbraw/zinc/66/71/18/970667118.db2.gz KYXSANYJHSXCKR-OPRDCNLKSA-N -1 1 301.343 -0.646 20 50 DBGDMM CCn1c(NNC(=O)[C@@H](N)CC(=O)[O-])nc2ccccc2c1=O ZINC001597859741 989630619 /nfs/dbraw/zinc/63/06/19/989630619.db2.gz DKQMUIXJJXJAKN-VIFPVBQESA-N -1 1 319.321 -0.339 20 50 DBGDMM C[C@H](C(=O)NNC(=O)NCCNC(=O)[O-])N1CCCCCC1 ZINC000823701567 603802730 /nfs/dbraw/zinc/80/27/30/603802730.db2.gz FJOZFYKSWQAEHM-SNVBAGLBSA-N -1 1 315.374 -0.151 20 50 DBGDMM O=C([O-])N[C@@H]1CCC[C@@H]2CN(CC(=O)NNC(=O)C3CC3)C[C@H]21 ZINC000834191023 605460181 /nfs/dbraw/zinc/46/01/81/605460181.db2.gz YMOPGLFYMBCFAN-IJLUTSLNSA-N -1 1 324.381 -0.088 20 50 DBGDMM NC(=O)c1csc(C(=O)NNC(=O)CCCNC(=O)[O-])c1 ZINC000833987000 605977060 /nfs/dbraw/zinc/97/70/60/605977060.db2.gz WAFWFMAEPMVSAD-UHFFFAOYSA-N -1 1 314.323 -0.344 20 50 DBGDMM O=C([O-])NCCCC(=O)NNC(=O)C(F)(F)C1(O)CCC1 ZINC000834228201 605995432 /nfs/dbraw/zinc/99/54/32/605995432.db2.gz AJCUCLOFTOJOPT-UHFFFAOYSA-N -1 1 309.269 -0.268 20 50 DBGDMM O=C(Cn1ccnc1-c1nnn[n-]1)NNC(=O)c1ccccc1 ZINC000826424840 608013676 /nfs/dbraw/zinc/01/36/76/608013676.db2.gz GBXOVYONWXBPSY-UHFFFAOYSA-N -1 1 312.293 -0.476 20 50 DBGDMM O=C(Cn1ccnc1-c1nn[n-]n1)NNC(=O)c1ccccc1 ZINC000826424840 608013677 /nfs/dbraw/zinc/01/36/77/608013677.db2.gz GBXOVYONWXBPSY-UHFFFAOYSA-N -1 1 312.293 -0.476 20 50 DBGDMM CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)C2(C(N)=O)CC2)o1 ZINC000735940246 944724537 /nfs/dbraw/zinc/72/45/37/944724537.db2.gz XOGWSKKGABLHEL-UHFFFAOYSA-N -1 1 320.313 -0.313 20 50 DBGDMM COCCO[C@@H](C)C(=O)NN=Cc1ccc(-c2nnn[n-]2)o1 ZINC000821692091 945823714 /nfs/dbraw/zinc/82/37/14/945823714.db2.gz NYWXFWYBQYLCFR-QMMMGPOBSA-N -1 1 308.298 -0.039 20 50 DBGDMM COCCO[C@@H](C)C(=O)NN=Cc1ccc(-c2nn[n-]n2)o1 ZINC000821692091 945823728 /nfs/dbraw/zinc/82/37/28/945823728.db2.gz NYWXFWYBQYLCFR-QMMMGPOBSA-N -1 1 308.298 -0.039 20 50 DBGDMM Cn1cc(-c2nnn[n-]2)c(NC(=O)NNC(=O)C2CCC2)n1 ZINC000826356768 948110350 /nfs/dbraw/zinc/11/03/50/948110350.db2.gz FAPFATJIWGXCPH-UHFFFAOYSA-N -1 1 305.302 -0.447 20 50 DBGDMM Cn1cc(-c2nn[n-]n2)c(NC(=O)NNC(=O)C2CCC2)n1 ZINC000826356768 948110356 /nfs/dbraw/zinc/11/03/56/948110356.db2.gz FAPFATJIWGXCPH-UHFFFAOYSA-N -1 1 305.302 -0.447 20 50 DBGDMM O=C([O-])CN1CCC[C@H](C(=O)NNc2ncc(F)cn2)C1=O ZINC001574719715 962753773 /nfs/dbraw/zinc/75/37/73/962753773.db2.gz MPUNKLZLXDLWNS-MRVPVSSYSA-N -1 1 311.273 -0.618 20 50 DBGDMM O=C([O-])CN1CCC[C@H](C(=O)NN=c2ncc(F)c[nH]2)C1=O ZINC001574719715 962753786 /nfs/dbraw/zinc/75/37/86/962753786.db2.gz MPUNKLZLXDLWNS-MRVPVSSYSA-N -1 1 311.273 -0.618 20 50 DBGDMM C[C@@H]1CN(CCC(=O)NNC(=O)CN(C)C(=O)[O-])C[C@@H](C)O1 ZINC000736813177 978358508 /nfs/dbraw/zinc/35/85/08/978358508.db2.gz ZRMBBGLTCDCBBU-NXEZZACHSA-N -1 1 316.358 -0.757 20 50 DBGDMM C[C@@H](CN1CCOCC1)C(=O)NN=Cc1cccn1CC(=O)[O-] ZINC001592622815 978591148 /nfs/dbraw/zinc/59/11/48/978591148.db2.gz BLRXAPZGTKOTOI-LBPRGKRZSA-N -1 1 322.365 -0.009 20 50 DBGDMM