smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCS(=O)(=O)NC1CC1 ZINC000026842405 530106388 /nfs/dbraw/zinc/10/63/88/530106388.db2.gz FRJVOCJDGCHTAX-UHFFFAOYSA-N -1 3 379.416 -0.037 20 5 GBBDHM COc1ccc(S(=O)(=O)[N-]CCS(=O)(=O)NC2CC2)c([N+](=O)[O-])c1 ZINC000026842556 530106625 /nfs/dbraw/zinc/10/66/25/530106625.db2.gz UMQYFDWWJKYPNL-UHFFFAOYSA-N -1 3 379.416 -0.037 20 5 GBBDHM COC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC)C(=O)OC ZINC000032412988 530252482 /nfs/dbraw/zinc/25/24/82/530252482.db2.gz RGIUSYJIBKSEFE-SECBINFHSA-N -1 3 376.343 -0.014 20 5 GBBDHM COC(=O)C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC)C(=O)OC ZINC000032412989 530252439 /nfs/dbraw/zinc/25/24/39/530252439.db2.gz RGIUSYJIBKSEFE-VIFPVBQESA-N -1 3 376.343 -0.014 20 5 GBBDHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCS(=O)(=O)NC1CC1 ZINC000032433976 530194271 /nfs/dbraw/zinc/19/42/71/530194271.db2.gz LJIPLUNGFDBLHG-UHFFFAOYSA-N -1 3 379.416 -0.037 20 5 GBBDHM O=C(CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1 ZINC000032438269 530106831 /nfs/dbraw/zinc/10/68/31/530106831.db2.gz NVTBBYVOJQWYIK-SNVBAGLBSA-N -1 3 391.427 -0.434 20 5 GBBDHM O=C(CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1 ZINC000032438270 530106850 /nfs/dbraw/zinc/10/68/50/530106850.db2.gz NVTBBYVOJQWYIK-JTQLQIEISA-N -1 3 391.427 -0.434 20 5 GBBDHM COC(=O)C[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC)C(=O)OC ZINC000042632096 530107165 /nfs/dbraw/zinc/10/71/65/530107165.db2.gz DWHRROYTWBIABR-VIFPVBQESA-N -1 3 376.343 -0.014 20 5 GBBDHM COC(=O)C[C@@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC)C(=O)OC ZINC000042632097 530107195 /nfs/dbraw/zinc/10/71/95/530107195.db2.gz DWHRROYTWBIABR-SECBINFHSA-N -1 3 376.343 -0.014 20 5 GBBDHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCN1CCCS1(=O)=O ZINC000060924812 530375117 /nfs/dbraw/zinc/37/51/17/530375117.db2.gz AJEKBXZGHAZWHJ-UHFFFAOYSA-N -1 3 379.416 -0.083 20 5 GBBDHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCN1CCCS1(=O)=O ZINC000060925004 530107960 /nfs/dbraw/zinc/10/79/60/530107960.db2.gz OVMWEMRIPHRAJU-UHFFFAOYSA-N -1 3 379.416 -0.083 20 5 GBBDHM COc1ccc(S(=O)(=O)[N-]CCN2CCCS2(=O)=O)c([N+](=O)[O-])c1 ZINC000060925043 530107922 /nfs/dbraw/zinc/10/79/22/530107922.db2.gz UKTYVTKKFANFRU-UHFFFAOYSA-N -1 3 379.416 -0.083 20 5 GBBDHM Cn1cnc(S(=O)(=O)[N-]CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000069115374 530109687 /nfs/dbraw/zinc/10/96/87/530109687.db2.gz FYQOZYBQMHUPQF-UHFFFAOYSA-N -1 3 389.415 -0.415 20 5 GBBDHM Cn1cnc(S(=O)(=O)[N-]CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000069116188 530109589 /nfs/dbraw/zinc/10/95/89/530109589.db2.gz GJZDZUVECCPBQC-UHFFFAOYSA-N -1 3 389.415 -0.415 20 5 GBBDHM CS(=O)(=O)N1CCN(CC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000139320607 530404797 /nfs/dbraw/zinc/40/47/97/530404797.db2.gz HLCGMFBJQIESMW-UHFFFAOYSA-N -1 3 392.459 -0.550 20 5 GBBDHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)NCCn1cc([N+](=O)[O-])cn1 ZINC000164403794 530139088 /nfs/dbraw/zinc/13/90/88/530139088.db2.gz PYTKVTXDZFKWDU-UHFFFAOYSA-N -1 3 387.150 -0.780 20 5 GBBDHM O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H]1CC(F)(F)CN1 ZINC000263145470 530481700 /nfs/dbraw/zinc/48/17/00/530481700.db2.gz CRELEPNRLDKUKS-SECBINFHSA-N -1 3 378.357 -0.014 20 5 GBBDHM O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]1CC(F)(F)CN1 ZINC000263145473 530481719 /nfs/dbraw/zinc/48/17/19/530481719.db2.gz CRELEPNRLDKUKS-VIFPVBQESA-N -1 3 378.357 -0.014 20 5 GBBDHM CS(=O)(=O)NCCC[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000263975662 530104752 /nfs/dbraw/zinc/10/47/52/530104752.db2.gz DEKIAHCYZRWALA-UHFFFAOYSA-N -1 3 395.415 -0.416 20 5 GBBDHM CS(=O)(=O)NCC[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000263985042 530104538 /nfs/dbraw/zinc/10/45/38/530104538.db2.gz HRJYWLTXWLSQMR-UHFFFAOYSA-N -1 3 381.388 -0.807 20 5 GBBDHM O=[N+]([O-])c1cc2c(cc1S(=O)(=O)[N-][C@@H]1CCS(=O)(=O)C1)OCCO2 ZINC000263989254 530104900 /nfs/dbraw/zinc/10/49/00/530104900.db2.gz JLBMPQHRCRXHHV-MRVPVSSYSA-N -1 3 378.384 -0.169 20 5 GBBDHM O=[N+]([O-])c1cc2c(cc1S(=O)(=O)[N-][C@H]1CCS(=O)(=O)C1)OCCO2 ZINC000263989255 530104801 /nfs/dbraw/zinc/10/48/01/530104801.db2.gz JLBMPQHRCRXHHV-QMMMGPOBSA-N -1 3 378.384 -0.169 20 5 GBBDHM CCS(=O)(=O)NCC[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000263997224 530104677 /nfs/dbraw/zinc/10/46/77/530104677.db2.gz MEKXGUGVNKZJOS-UHFFFAOYSA-N -1 3 395.415 -0.416 20 5 GBBDHM COCCNC(=O)C[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000264026148 530104587 /nfs/dbraw/zinc/10/45/87/530104587.db2.gz YMHHQSODYOHUNG-UHFFFAOYSA-N -1 3 375.359 -0.593 20 5 GBBDHM CS(=O)(=O)CCC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265230866 530116922 /nfs/dbraw/zinc/11/69/22/530116922.db2.gz CSMPKHBCARFIAL-UHFFFAOYSA-N -1 3 379.416 -0.576 20 5 GBBDHM CS(=O)(=O)CCCC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265247449 530206073 /nfs/dbraw/zinc/20/60/73/530206073.db2.gz IUAIKXJUGGJFIJ-UHFFFAOYSA-N -1 3 393.443 -0.186 20 5 GBBDHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCNS(=O)(=O)C[C@H]1CCCO1 ZINC000265253892 530207223 /nfs/dbraw/zinc/20/72/23/530207223.db2.gz BNWYEGMNQQAXFI-LLVKDONJSA-N -1 3 393.443 -0.029 20 5 GBBDHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCNS(=O)(=O)C[C@@H]1CCCO1 ZINC000265253893 530207335 /nfs/dbraw/zinc/20/73/35/530207335.db2.gz BNWYEGMNQQAXFI-NSHDSACASA-N -1 3 393.443 -0.029 20 5 GBBDHM COCCCS(=O)(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265255499 530207175 /nfs/dbraw/zinc/20/71/75/530207175.db2.gz BQFKJZGZUDRPHG-UHFFFAOYSA-N -1 3 381.432 -0.171 20 5 GBBDHM Cn1cnc(S(=O)(=O)NCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000265261168 530207184 /nfs/dbraw/zinc/20/71/84/530207184.db2.gz CRKINVGDBYACKC-UHFFFAOYSA-N -1 3 389.415 -0.415 20 5 GBBDHM CCOCCS(=O)(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265261227 530207252 /nfs/dbraw/zinc/20/72/52/530207252.db2.gz CTJORCDYVUKQMR-UHFFFAOYSA-N -1 3 381.432 -0.171 20 5 GBBDHM O=C(CN1CSCC1=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265280476 530208003 /nfs/dbraw/zinc/20/80/03/530208003.db2.gz RDKPRLXHIXBSCU-UHFFFAOYSA-N -1 3 388.427 -0.478 20 5 GBBDHM CS(=O)(=O)CCNC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265280867 530208023 /nfs/dbraw/zinc/20/80/23/530208023.db2.gz IEIKUOUEARNOJP-UHFFFAOYSA-N -1 3 394.431 -0.783 20 5 GBBDHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCNS(=O)(=O)C[C@@H]1CCOC1 ZINC000265287221 530208221 /nfs/dbraw/zinc/20/82/21/530208221.db2.gz JRTMTQOIBWORIX-LLVKDONJSA-N -1 3 393.443 -0.171 20 5 GBBDHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCNS(=O)(=O)C[C@H]1CCOC1 ZINC000265287223 530208041 /nfs/dbraw/zinc/20/80/41/530208041.db2.gz JRTMTQOIBWORIX-NSHDSACASA-N -1 3 393.443 -0.171 20 5 GBBDHM COCCN(C)S(=O)(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265291046 530208062 /nfs/dbraw/zinc/20/80/62/530208062.db2.gz KLLHHFIMIUBUKW-UHFFFAOYSA-N -1 3 396.447 -0.714 20 5 GBBDHM C[C@H](C(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])S(C)(=O)=O ZINC000265297036 530207995 /nfs/dbraw/zinc/20/79/95/530207995.db2.gz WOLHUQMIVGMAOB-SECBINFHSA-N -1 3 379.416 -0.578 20 5 GBBDHM C[C@@H](C(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])S(C)(=O)=O ZINC000265297040 530207932 /nfs/dbraw/zinc/20/79/32/530207932.db2.gz WOLHUQMIVGMAOB-VIFPVBQESA-N -1 3 379.416 -0.578 20 5 GBBDHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCNS(=O)(=O)N1CCCC1 ZINC000265327442 530208229 /nfs/dbraw/zinc/20/82/29/530208229.db2.gz VCMHFTJOJNHPOC-UHFFFAOYSA-N -1 3 378.432 -0.197 20 5 GBBDHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCNS(=O)(=O)N1CCOCC1 ZINC000265328717 530208049 /nfs/dbraw/zinc/20/80/49/530208049.db2.gz VEFDKFSDDLNERP-UHFFFAOYSA-N -1 3 394.431 -0.960 20 5 GBBDHM COC[C@@H](O)CNC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265351599 530208599 /nfs/dbraw/zinc/20/85/99/530208599.db2.gz BNMIBIUERHXCBO-JTQLQIEISA-N -1 3 376.391 -0.820 20 5 GBBDHM COC[C@H](O)CNC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265351601 530208530 /nfs/dbraw/zinc/20/85/30/530208530.db2.gz BNMIBIUERHXCBO-SNVBAGLBSA-N -1 3 376.391 -0.820 20 5 GBBDHM COC[C@H](C)S(=O)(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265398429 530208883 /nfs/dbraw/zinc/20/88/83/530208883.db2.gz JSYCAHMQGZSZNV-JTQLQIEISA-N -1 3 381.432 -0.173 20 5 GBBDHM COC[C@@H](C)S(=O)(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265398430 530208785 /nfs/dbraw/zinc/20/87/85/530208785.db2.gz JSYCAHMQGZSZNV-SNVBAGLBSA-N -1 3 381.432 -0.173 20 5 GBBDHM NC(=O)CSCC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000265430747 530209338 /nfs/dbraw/zinc/20/93/38/530209338.db2.gz RNNNQCGFZFGUTE-UHFFFAOYSA-N -1 3 376.416 -0.792 20 5 GBBDHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCNS(=O)(=O)[C@H]1CCOC1 ZINC000265577259 530210023 /nfs/dbraw/zinc/21/00/23/530210023.db2.gz XOWSWVWWDHOHHS-JTQLQIEISA-N -1 3 379.416 -0.419 20 5 GBBDHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCNS(=O)(=O)[C@@H]1CCOC1 ZINC000265577261 530210100 /nfs/dbraw/zinc/21/01/00/530210100.db2.gz XOWSWVWWDHOHHS-SNVBAGLBSA-N -1 3 379.416 -0.419 20 5 GBBDHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCOCCS(C)(=O)=O ZINC000266131442 530260249 /nfs/dbraw/zinc/26/02/49/530260249.db2.gz BBLIUCNUBNDKJP-UHFFFAOYSA-N -1 3 382.416 -0.057 20 5 GBBDHM COc1ccc(S(=O)(=O)[N-]CCOCCS(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000266229171 530263259 /nfs/dbraw/zinc/26/32/59/530263259.db2.gz UDIOPKPIPPETDA-UHFFFAOYSA-N -1 3 382.416 -0.057 20 5 GBBDHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCNS(=O)(=O)Cc1ccon1 ZINC000266231656 530263545 /nfs/dbraw/zinc/26/35/45/530263545.db2.gz YFDLXIVOLYYKJY-UHFFFAOYSA-N -1 3 390.399 -0.019 20 5 GBBDHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCOCCS(C)(=O)=O ZINC000266262573 530264546 /nfs/dbraw/zinc/26/45/46/530264546.db2.gz ZOQHILIBSZGVNO-UHFFFAOYSA-N -1 3 382.416 -0.057 20 5 GBBDHM COCCOCCS(=O)(=O)[N-][C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000269805609 530345854 /nfs/dbraw/zinc/34/58/54/530345854.db2.gz VHXWYWYYWKUQII-KBPBESRZSA-N -1 3 378.403 -0.429 20 5 GBBDHM COCCOCCS(=O)(=O)[N-][C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000269805611 530346174 /nfs/dbraw/zinc/34/61/74/530346174.db2.gz VHXWYWYYWKUQII-KGLIPLIRSA-N -1 3 378.403 -0.429 20 5 GBBDHM COCCOCCS(=O)(=O)[N-][C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000269805612 530345907 /nfs/dbraw/zinc/34/59/07/530345907.db2.gz VHXWYWYYWKUQII-UONOGXRCSA-N -1 3 378.403 -0.429 20 5 GBBDHM COCCOCCS(=O)(=O)[N-][C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000269805613 530346186 /nfs/dbraw/zinc/34/61/86/530346186.db2.gz VHXWYWYYWKUQII-ZIAGYGMSSA-N -1 3 378.403 -0.429 20 5 GBBDHM O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@]1(O)CCSC1 ZINC000270973781 530449965 /nfs/dbraw/zinc/44/99/65/530449965.db2.gz KHUPXZGALAQSNR-CYBMUJFWSA-N -1 3 375.428 -0.143 20 5 GBBDHM O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@]1(O)CCSC1 ZINC000270973786 530449973 /nfs/dbraw/zinc/44/99/73/530449973.db2.gz KHUPXZGALAQSNR-ZDUSSCGKSA-N -1 3 375.428 -0.143 20 5 GBBDHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCNS(C)(=O)=O ZINC000273098219 530110918 /nfs/dbraw/zinc/11/09/18/530110918.db2.gz 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Cc1ccc([N+](=O)[O-])c(S(=O)(=O)[N-]CCNS(=O)(=O)N(C)C)c1C ZINC000289033258 530106192 /nfs/dbraw/zinc/10/61/92/530106192.db2.gz WPTOYLVLQSQOIC-UHFFFAOYSA-N -1 3 380.448 -0.114 20 5 GBBDHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCNS(=O)(=O)N(C)C ZINC000289044733 530106119 /nfs/dbraw/zinc/10/61/19/530106119.db2.gz XSGNMFMLEONKDW-UHFFFAOYSA-N -1 3 382.420 -0.722 20 5 GBBDHM COc1ccc(S(=O)(=O)[N-]CCOCCS(N)(=O)=O)c([N+](=O)[O-])c1 ZINC000289048756 530105973 /nfs/dbraw/zinc/10/59/73/530105973.db2.gz XXWLLDBHMLEUFD-UHFFFAOYSA-N -1 3 383.404 -0.813 20 5 GBBDHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCS(=O)(=O)N(C)C ZINC000289409020 530106342 /nfs/dbraw/zinc/10/63/42/530106342.db2.gz ACISNQGHBRUVSI-UHFFFAOYSA-N -1 3 395.415 -0.449 20 5 GBBDHM COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCS(=O)(=O)N(C)C ZINC000289665633 530107023 /nfs/dbraw/zinc/10/70/23/530107023.db2.gz WIPIVIFAYQPLNK-UHFFFAOYSA-N -1 3 395.415 -0.449 20 5 GBBDHM CN(C)S(=O)(=O)CC[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000289823048 530112961 /nfs/dbraw/zinc/11/29/61/530112961.db2.gz JGZXJTUEHJCKSR-UHFFFAOYSA-N -1 3 395.415 -0.464 20 5 GBBDHM COc1c(F)cc(S(=O)(=O)[N-]CCS(=O)(=O)N(C)C)cc1[N+](=O)[O-] ZINC000290023087 530113578 /nfs/dbraw/zinc/11/35/78/530113578.db2.gz VGWYTPYAKIIAKV-UHFFFAOYSA-N -1 3 385.395 -0.088 20 5 GBBDHM CC(C)S(=O)(=O)CCNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000291783359 530193412 /nfs/dbraw/zinc/19/34/12/530193412.db2.gz AJTTXDAZSJYDOE-UHFFFAOYSA-N -1 3 393.443 -0.188 20 5 GBBDHM COCCOCCN(C)C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000291786909 530193233 /nfs/dbraw/zinc/19/32/33/530193233.db2.gz AUEXWSSXFLQLRX-UHFFFAOYSA-N -1 3 375.403 -0.006 20 5 GBBDHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C[C@H](OC)C(=O)OC ZINC000291850417 530197998 /nfs/dbraw/zinc/19/79/98/530197998.db2.gz DJWLNOUTYVISJM-JTQLQIEISA-N -1 3 376.343 -0.152 20 5 GBBDHM COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C[C@@H](OC)C(=O)OC ZINC000291851895 530197698 /nfs/dbraw/zinc/19/76/98/530197698.db2.gz DJWLNOUTYVISJM-SNVBAGLBSA-N -1 3 376.343 -0.152 20 5 GBBDHM COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C[C@H](OC)C(=O)OC ZINC000291970345 530203314 /nfs/dbraw/zinc/20/33/14/530203314.db2.gz QKUOCIKTXNVRBH-JTQLQIEISA-N -1 3 376.343 -0.152 20 5 GBBDHM COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C[C@@H](OC)C(=O)OC ZINC000291970347 530203384 /nfs/dbraw/zinc/20/33/84/530203384.db2.gz QKUOCIKTXNVRBH-SNVBAGLBSA-N -1 3 376.343 -0.152 20 5 GBBDHM COC(=O)[C@@H](C[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)OC ZINC000291988160 530204673 /nfs/dbraw/zinc/20/46/73/530204673.db2.gz SUFOGALJRCQUSP-LLVKDONJSA-N -1 3 376.343 -0.168 20 5 GBBDHM COC(=O)[C@H](C[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)OC ZINC000291988162 530204715 /nfs/dbraw/zinc/20/47/15/530204715.db2.gz SUFOGALJRCQUSP-NSHDSACASA-N -1 3 376.343 -0.168 20 5 GBBDHM CC(C)(CNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])OCCO ZINC000292201068 530209440 /nfs/dbraw/zinc/20/94/40/530209440.db2.gz YFKAYZCMYUDXIF-UHFFFAOYSA-N -1 3 375.403 -0.223 20 5 GBBDHM C[C@H]1CS(=O)(=O)CCN1C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000292647932 530210612 /nfs/dbraw/zinc/21/06/12/530210612.db2.gz AFRWVESKFRPOKD-JTQLQIEISA-N -1 3 391.427 -0.481 20 5 GBBDHM C[C@@H]1CS(=O)(=O)CCN1C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000292647949 530260995 /nfs/dbraw/zinc/26/09/95/530260995.db2.gz AFRWVESKFRPOKD-SNVBAGLBSA-N -1 3 391.427 -0.481 20 5 GBBDHM COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCCCS(N)(=O)=O ZINC000292829526 530210407 /nfs/dbraw/zinc/21/04/07/530210407.db2.gz ORGBHOQJCNGYKF-UHFFFAOYSA-N -1 3 395.415 -0.272 20 5 GBBDHM NS(=O)(=O)CCCC[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000292859794 530210623 /nfs/dbraw/zinc/21/06/23/530210623.db2.gz RIWLJIHZHHWRMV-UHFFFAOYSA-N -1 3 395.415 -0.287 20 5 GBBDHM C[C@H]1CS(=O)(=O)C[C@H]1NC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000293745848 530229919 /nfs/dbraw/zinc/22/99/19/530229919.db2.gz QZZQLBVWWBDMIY-VHSXEESVSA-N -1 3 391.427 -0.578 20 5 GBBDHM C[C@H]1[C@@H](NC(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CCS1(=O)=O ZINC000293758308 530233050 /nfs/dbraw/zinc/23/30/50/530233050.db2.gz LJNSFVKMZYUWJR-UWVGGRQHSA-N -1 3 391.427 -0.435 20 5 GBBDHM COC(=O)[C@H](CNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])OC ZINC000293903911 530270403 /nfs/dbraw/zinc/27/04/03/530270403.db2.gz FXQBOOJXGQPJRS-JTQLQIEISA-N -1 3 375.359 -0.823 20 5 GBBDHM COC(=O)[C@@H](CNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])OC ZINC000293903913 530270262 /nfs/dbraw/zinc/27/02/62/530270262.db2.gz FXQBOOJXGQPJRS-SNVBAGLBSA-N -1 3 375.359 -0.823 20 5 GBBDHM CCN(CCOCCO)C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000295183920 530307803 /nfs/dbraw/zinc/30/78/03/530307803.db2.gz CDYORANGXIBPTL-UHFFFAOYSA-N -1 3 375.403 -0.270 20 5 GBBDHM COCCCN(CCO)C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000295451692 530312881 /nfs/dbraw/zinc/31/28/81/530312881.db2.gz FEXLNOAQYBUKNU-UHFFFAOYSA-N -1 3 375.403 -0.270 20 5 GBBDHM Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CCNS(=O)(=O)N(C)C)cc1C ZINC000295901061 530319441 /nfs/dbraw/zinc/31/94/41/530319441.db2.gz HASLPAOMNMEAEL-UHFFFAOYSA-N -1 3 380.448 -0.114 20 5 GBBDHM CN(C)S(=O)(=O)NCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000296188478 530345914 /nfs/dbraw/zinc/34/59/14/530345914.db2.gz VOSBNDLWUJBKSK-UHFFFAOYSA-N -1 3 386.839 -0.078 20 5 GBBDHM Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CCOCCS(N)(=O)=O)cc1C ZINC000296267525 530346999 /nfs/dbraw/zinc/34/69/99/530346999.db2.gz YMKQEVJGZLFTMA-UHFFFAOYSA-N -1 3 381.432 -0.205 20 5 GBBDHM COC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])C(=O)OC ZINC000298067594 530472590 /nfs/dbraw/zinc/47/25/90/530472590.db2.gz LVZMRFPZPNQIEV-SECBINFHSA-N -1 3 376.343 -0.014 20 5 GBBDHM COC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])C(=O)OC ZINC000298067595 530472291 /nfs/dbraw/zinc/47/22/91/530472291.db2.gz LVZMRFPZPNQIEV-VIFPVBQESA-N -1 3 376.343 -0.014 20 5 GBBDHM COCCNC(=O)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(=O)OC ZINC000328359983 530198425 /nfs/dbraw/zinc/19/84/25/530198425.db2.gz INEOOCFNJMNKEZ-UHFFFAOYSA-N -1 3 375.359 -0.578 20 5 GBBDHM CCC[C@@H](O)[C@H](CO)NC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000414022570 530285120 /nfs/dbraw/zinc/28/51/20/530285120.db2.gz QWCWLDMFHPEBRM-CMPLNLGQSA-N -1 3 375.403 -0.489 20 5 GBBDHM CCC[C@H](O)[C@H](CO)NC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000414022575 530285358 /nfs/dbraw/zinc/28/53/58/530285358.db2.gz QWCWLDMFHPEBRM-JQWIXIFHSA-N -1 3 375.403 -0.489 20 5 GBBDHM CCC[C@H](O)[C@@H](CO)NC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000414022579 530285219 /nfs/dbraw/zinc/28/52/19/530285219.db2.gz QWCWLDMFHPEBRM-PWSUYJOCSA-N -1 3 375.403 -0.489 20 5 GBBDHM CCC[C@@H](O)[C@@H](CO)NC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000414022582 530285174 /nfs/dbraw/zinc/28/51/74/530285174.db2.gz QWCWLDMFHPEBRM-ZYHUDNBSSA-N -1 3 375.403 -0.489 20 5 GBBDHM COc1ccc(S(=O)(=O)[N-]CCN2CCS(=O)(=O)CC2)c([N+](=O)[O-])c1 ZINC000414454109 530288508 /nfs/dbraw/zinc/28/85/08/530288508.db2.gz FMAWDUPPAWRYAF-UHFFFAOYSA-N -1 3 393.443 -0.388 20 5 GBBDHM NCC(F)(F)CNC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000417683885 530120754 /nfs/dbraw/zinc/12/07/54/530120754.db2.gz VOCYVISJMCBHHX-UHFFFAOYSA-N -1 3 381.361 -0.234 20 5 GBBDHM CS(=O)(=O)CCCCNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000424917980 530128808 /nfs/dbraw/zinc/12/88/08/530128808.db2.gz ASDVYAVTANGTOP-UHFFFAOYSA-N -1 3 393.443 -0.186 20 5 GBBDHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCNS(=O)(=O)NC(C)C ZINC000428371885 530129469 /nfs/dbraw/zinc/12/94/69/530129469.db2.gz HKYGLWPRESYNPR-UHFFFAOYSA-N -1 3 396.447 -0.286 20 5 GBBDHM COc1ccc(S(=O)(=O)[N-]CCNS(=O)(=O)NC(C)C)c([N+](=O)[O-])c1 ZINC000428408781 530129369 /nfs/dbraw/zinc/12/93/69/530129369.db2.gz UTIDHANHXHKJLO-UHFFFAOYSA-N -1 3 396.447 -0.286 20 5 GBBDHM O=C(Cn1cc([N+](=O)[O-])ccc1=O)NCC[N-]S(=O)(=O)c1cccs1 ZINC000437349408 530210789 /nfs/dbraw/zinc/21/07/89/530210789.db2.gz XYASCFJPXJLCQD-UHFFFAOYSA-N -1 3 386.411 -0.087 20 5 GBBDHM CNC(=O)[C@@H](CO)[N-]S(=O)(=O)c1cc(Br)cc([N+](=O)[O-])c1 ZINC000440082618 530299988 /nfs/dbraw/zinc/29/99/88/530299988.db2.gz WIRZABKMFKWLJR-SECBINFHSA-N -1 3 382.192 -0.258 20 5 GBBDHM CNC(=O)[C@H](CO)[N-]S(=O)(=O)c1cc(Br)cc([N+](=O)[O-])c1 ZINC000440082619 530299708 /nfs/dbraw/zinc/29/97/08/530299708.db2.gz WIRZABKMFKWLJR-VIFPVBQESA-N -1 3 382.192 -0.258 20 5 GBBDHM O=C(Cn1cnc([N+](=O)[O-])n1)NCC[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000441402342 1073120644 /nfs/dbraw/zinc/12/06/44/1073120644.db2.gz HKDXRRYQLPLEOA-UHFFFAOYSA-N -1 3 390.328 -0.441 20 5 GBBDHM COC(=O)Cn1cc(C[N-]S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)nn1 ZINC000441871923 1073231233 /nfs/dbraw/zinc/23/12/33/1073231233.db2.gz UENDMIBTGRARCS-UHFFFAOYSA-N -1 3 385.358 -0.154 20 5 GBBDHM COC(=O)Cn1cc(C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)nn1 ZINC000441881363 1073231387 /nfs/dbraw/zinc/23/13/87/1073231387.db2.gz HVIUYCBJUCTUCT-UHFFFAOYSA-N -1 3 385.358 -0.154 20 5 GBBDHM COC(=O)Cn1cc(C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])c(OC)c2)nn1 ZINC000441895584 1073232643 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GBBDHM Cc1[nH]nc(C(=O)N2CCN(c3nccnc3-c3nnn[n-]3)C[C@@H]2C)c1[N+](=O)[O-] ZINC000822009714 606830382 /nfs/dbraw/zinc/83/03/82/606830382.db2.gz CPNHKFSMJLNXII-QMMMGPOBSA-N -1 3 399.375 -0.053 20 5 GBBDHM Cc1n[nH]c(C(=O)N2CCN(c3nccnc3-c3nnn[n-]3)C[C@@H]2C)c1[N+](=O)[O-] ZINC000822009714 606830380 /nfs/dbraw/zinc/83/03/80/606830380.db2.gz CPNHKFSMJLNXII-QMMMGPOBSA-N -1 3 399.375 -0.053 20 5 GBBDHM Cn1cc(-c2nn[n-]n2)cc1C(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000822631946 606717233 /nfs/dbraw/zinc/71/72/33/606717233.db2.gz MOOINTBGAPGTJQ-GXTWGEPZSA-N -1 3 387.356 -0.062 20 5 GBBDHM Cn1cc(-c2nnn[n-]2)cc1C(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000822631946 606717231 /nfs/dbraw/zinc/71/72/31/606717231.db2.gz MOOINTBGAPGTJQ-GXTWGEPZSA-N -1 3 387.356 -0.062 20 5 GBBDHM Cn1cc(-c2nn[n-]n2)cc1C(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000822631947 606717387 /nfs/dbraw/zinc/71/73/87/606717387.db2.gz MOOINTBGAPGTJQ-JSGCOSHPSA-N -1 3 387.356 -0.062 20 5 GBBDHM Cn1cc(-c2nnn[n-]2)cc1C(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000822631947 606717386 /nfs/dbraw/zinc/71/73/86/606717386.db2.gz MOOINTBGAPGTJQ-JSGCOSHPSA-N -1 3 387.356 -0.062 20 5 GBBDHM Cn1cc(-c2nn[n-]n2)cc1C(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000822631948 606717287 /nfs/dbraw/zinc/71/72/87/606717287.db2.gz MOOINTBGAPGTJQ-OCCSQVGLSA-N -1 3 387.356 -0.062 20 5 GBBDHM Cn1cc(-c2nnn[n-]2)cc1C(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000822631948 606717285 /nfs/dbraw/zinc/71/72/85/606717285.db2.gz MOOINTBGAPGTJQ-OCCSQVGLSA-N -1 3 387.356 -0.062 20 5 GBBDHM Cn1cc(-c2nn[n-]n2)cc1C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000822631949 606717582 /nfs/dbraw/zinc/71/75/82/606717582.db2.gz MOOINTBGAPGTJQ-TZMCWYRMSA-N -1 3 387.356 -0.062 20 5 GBBDHM Cn1cc(-c2nnn[n-]2)cc1C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000822631949 606717579 /nfs/dbraw/zinc/71/75/79/606717579.db2.gz MOOINTBGAPGTJQ-TZMCWYRMSA-N -1 3 387.356 -0.062 20 5 GBBDHM Cn1ccnc(N2CCN(c3ncc([N+](=O)[O-])cc3-c3nn[n-]n3)CC2)c1=O ZINC000822693413 599686793 /nfs/dbraw/zinc/68/67/93/599686793.db2.gz CORXNVRNBKKTOW-UHFFFAOYSA-N -1 3 384.360 -0.410 20 5 GBBDHM Cn1ccnc(N2CCN(c3ncc([N+](=O)[O-])cc3-c3nnn[n-]3)CC2)c1=O ZINC000822693413 599686792 /nfs/dbraw/zinc/68/67/92/599686792.db2.gz CORXNVRNBKKTOW-UHFFFAOYSA-N -1 3 384.360 -0.410 20 5 GBBDHM NS(=O)(=O)CCN1CCN(c2ccc(-c3nn[n-]n3)cc2[N+](=O)[O-])CC1 ZINC000822894772 599088779 /nfs/dbraw/zinc/08/87/79/599088779.db2.gz FWVLOXJYNXOZOX-UHFFFAOYSA-N -1 3 382.406 -0.815 20 5 GBBDHM NS(=O)(=O)CCN1CCN(c2ccc(-c3nnn[n-]3)cc2[N+](=O)[O-])CC1 ZINC000822894772 599088777 /nfs/dbraw/zinc/08/87/77/599088777.db2.gz FWVLOXJYNXOZOX-UHFFFAOYSA-N -1 3 382.406 -0.815 20 5 GBBDHM NS(=O)(=O)CCN1CCN(c2ccc([N+](=O)[O-])cc2-c2nn[n-]n2)CC1 ZINC000822894773 599088914 /nfs/dbraw/zinc/08/89/14/599088914.db2.gz FXWBGHJFVIRYBR-UHFFFAOYSA-N -1 3 382.406 -0.815 20 5 GBBDHM NS(=O)(=O)CCN1CCN(c2ccc([N+](=O)[O-])cc2-c2nnn[n-]2)CC1 ZINC000822894773 599088911 /nfs/dbraw/zinc/08/89/11/599088911.db2.gz FXWBGHJFVIRYBR-UHFFFAOYSA-N -1 3 382.406 -0.815 20 5 GBBDHM NS(=O)(=O)c1ccc(NCCn2cc([N+](=O)[O-])cn2)c(-c2nn[n-]n2)c1 ZINC000822899726 607175921 /nfs/dbraw/zinc/17/59/21/607175921.db2.gz QRCORKOPDWHGDS-UHFFFAOYSA-N -1 3 379.362 -0.269 20 5 GBBDHM NS(=O)(=O)c1ccc(NCCn2cc([N+](=O)[O-])cn2)c(-c2nnn[n-]2)c1 ZINC000822899726 607175920 /nfs/dbraw/zinc/17/59/20/607175920.db2.gz QRCORKOPDWHGDS-UHFFFAOYSA-N -1 3 379.362 -0.269 20 5 GBBDHM Nc1nsc(N2CCN(c3ncc([N+](=O)[O-])cc3-c3nn[n-]n3)CC2)n1 ZINC000822912031 607045038 /nfs/dbraw/zinc/04/50/38/607045038.db2.gz JKYAWHPHQJBSRN-UHFFFAOYSA-N -1 3 375.378 -0.070 20 5 GBBDHM Nc1nsc(N2CCN(c3ncc([N+](=O)[O-])cc3-c3nnn[n-]3)CC2)n1 ZINC000822912031 607045037 /nfs/dbraw/zinc/04/50/37/607045037.db2.gz JKYAWHPHQJBSRN-UHFFFAOYSA-N -1 3 375.378 -0.070 20 5 GBBDHM O=C(CN1CCN(c2ncc([N+](=O)[O-])cc2-c2nn[n-]n2)CC1)N1CCCC1 ZINC000822996761 599307188 /nfs/dbraw/zinc/30/71/88/599307188.db2.gz IORVLSNIKYJLAJ-UHFFFAOYSA-N -1 3 387.404 -0.086 20 5 GBBDHM O=C(CN1CCN(c2ncc([N+](=O)[O-])cc2-c2nnn[n-]2)CC1)N1CCCC1 ZINC000822996761 599307185 /nfs/dbraw/zinc/30/71/85/599307185.db2.gz IORVLSNIKYJLAJ-UHFFFAOYSA-N -1 3 387.404 -0.086 20 5 GBBDHM O=C(CNC(=O)c1ccc(-c2nn[n-]n2)cc1)OCCn1cc([N+](=O)[O-])cn1 ZINC000823005225 606225747 /nfs/dbraw/zinc/22/57/47/606225747.db2.gz HTVNBOSVLLJRPA-UHFFFAOYSA-N -1 3 386.328 -0.055 20 5 GBBDHM O=C(CNC(=O)c1ccc(-c2nnn[n-]2)cc1)OCCn1cc([N+](=O)[O-])cn1 ZINC000823005225 606225745 /nfs/dbraw/zinc/22/57/45/606225745.db2.gz HTVNBOSVLLJRPA-UHFFFAOYSA-N -1 3 386.328 -0.055 20 5 GBBDHM O=C(CNC(=O)c1ccc(-c2nn[n-]n2)cc1)NCCn1cc([N+](=O)[O-])cn1 ZINC000823005568 607178663 /nfs/dbraw/zinc/17/86/63/607178663.db2.gz WXTZZTUGPVDJHN-UHFFFAOYSA-N -1 3 385.344 -0.482 20 5 GBBDHM O=C(CNC(=O)c1ccc(-c2nnn[n-]2)cc1)NCCn1cc([N+](=O)[O-])cn1 ZINC000823005568 607178662 /nfs/dbraw/zinc/17/86/62/607178662.db2.gz WXTZZTUGPVDJHN-UHFFFAOYSA-N -1 3 385.344 -0.482 20 5 GBBDHM 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