smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)C(=O)C[N@@H+]1CCCN(C(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)CC1 ZINC001598127486 990559631 /nfs/dbraw/zinc/55/96/31/990559631.db2.gz AHIQFSDXPJTWGB-UHFFFAOYSA-N 0 2 378.385 0.529 20 5 GCBDLN CN(C)C(=O)C[N@H+]1CCCN(C(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)CC1 ZINC001598127486 990559636 /nfs/dbraw/zinc/55/96/36/990559636.db2.gz AHIQFSDXPJTWGB-UHFFFAOYSA-N 0 2 378.385 0.529 20 5 GCBDLN COCCOCC[NH+]1CCN(C(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)CC1 ZINC001599251661 998242879 /nfs/dbraw/zinc/24/28/79/998242879.db2.gz UDXPKWVLQIZIQC-UHFFFAOYSA-N 0 2 381.385 0.714 20 5 GCBDLN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CC[N@H+](CCC(=O)[O-])C[C@H]1C ZINC001599462179 998292358 /nfs/dbraw/zinc/29/23/58/998292358.db2.gz RUFHNPJRUOXMAY-LLVKDONJSA-N 0 2 387.414 0.773 20 5 GCBDLN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CC[N@@H+](CCC(=O)[O-])C[C@H]1C ZINC001599462179 998292366 /nfs/dbraw/zinc/29/23/66/998292366.db2.gz RUFHNPJRUOXMAY-LLVKDONJSA-N 0 2 387.414 0.773 20 5 GCBDLN CN(C)S(=O)(=O)C[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1O)C(F)(F)F ZINC000285886743 530124783 /nfs/dbraw/zinc/12/47/83/530124783.db2.gz BSSDOHNYGHXPGJ-SNVBAGLBSA-N 0 2 385.320 0.853 20 5 GCBDLN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccnn2[C@@H]2CCS(=O)(=O)C2)c1 ZINC000580833727 530324429 /nfs/dbraw/zinc/32/44/29/530324429.db2.gz BGPUYRPGHAOBKY-LLVKDONJSA-N 0 2 386.411 0.952 20 5 GCBDLN CNC(=O)Cn1cnc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)n1 ZINC000266366990 530493608 /nfs/dbraw/zinc/49/36/08/530493608.db2.gz UIQPFODBMZHIEQ-UHFFFAOYSA-N 0 2 388.793 0.695 20 5 GCBDLN O=C(NC[C@H](O)CS(=O)(=O)c1cccs1)c1cc(O)ccc1[N+](=O)[O-] ZINC000571112138 530506809 /nfs/dbraw/zinc/50/68/09/530506809.db2.gz ODWYHPJXWIVKQG-JTQLQIEISA-N 0 2 386.407 0.927 20 5 GCBDLN O=[N+]([O-])c1cccnc1N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1 ZINC000438890318 530571656 /nfs/dbraw/zinc/57/16/56/530571656.db2.gz MJSPVQNCHZDTCE-UHFFFAOYSA-N 0 2 383.352 0.945 20 5 GCBDLN CCOC(=O)C[C@H](NS(=O)(=O)c1cn(CC)nc1[N+](=O)[O-])C(F)(F)F ZINC000594699878 530877278 /nfs/dbraw/zinc/87/72/78/530877278.db2.gz MREYRLPIDGSYFF-QMMMGPOBSA-N 0 2 388.324 0.974 20 5 GCBDLN C[C@@H](NC(=O)c1ccc(NCC[N@@H+]2CCO[C@@H](C)C2)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000736811063 599706252 /nfs/dbraw/zinc/70/62/52/599706252.db2.gz QLSIZPQEMDZLKP-NWDGAFQWSA-N 0 2 380.401 0.930 20 5 GCBDLN C[C@@H](NC(=O)c1ccc(NCC[N@H+]2CCO[C@@H](C)C2)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000736811063 599706254 /nfs/dbraw/zinc/70/62/54/599706254.db2.gz QLSIZPQEMDZLKP-NWDGAFQWSA-N 0 2 380.401 0.930 20 5 GCBDLN C[C@@H](C[NH+]1CCN(C)CC1)Nc1ccc(C(=O)NCC(=O)[O-])cc1[N+](=O)[O-] ZINC000736587328 600008364 /nfs/dbraw/zinc/00/83/64/600008364.db2.gz VTORUHDKQQCQNC-LBPRGKRZSA-N 0 2 379.417 0.457 20 5 GCBDLN C[C@@H](NC(=O)c1ccc(N2CC[C@H]([NH+]3CCOCC3)C2)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000827704533 600821005 /nfs/dbraw/zinc/82/10/05/600821005.db2.gz XEUUKRLHERKWJH-OCCSQVGLSA-N 0 2 392.412 0.709 20 5 GCBDLN C[C@H]1CN(c2ccc(C(=O)NCC(=O)[O-])cc2[N+](=O)[O-])C[C@@H]1[NH+]1CCOCC1 ZINC000828486269 601253904 /nfs/dbraw/zinc/25/39/04/601253904.db2.gz LWCICAFOVKUWNI-LRDDRELGSA-N 0 2 392.412 0.566 20 5 GCBDLN COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+]([C@@H](C)CC(=O)[O-])CC1 ZINC000832481608 601258331 /nfs/dbraw/zinc/25/83/31/601258331.db2.gz MOQWOUYSFAPMOD-NSHDSACASA-N 0 2 387.414 0.773 20 5 GCBDLN C[C@@H](CC(=O)[O-])[NH+]1CCN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])CC1 ZINC000827386678 601259178 /nfs/dbraw/zinc/25/91/78/601259178.db2.gz WGIGDYDYPBQGAJ-JTQLQIEISA-N 0 2 375.378 0.903 20 5 GCBDLN CCn1cc(-c2nn[nH]n2)c(=O)n(Cc2cc(Cl)ccc2[N+](=O)[O-])c1=O ZINC000821565164 606042275 /nfs/dbraw/zinc/04/22/75/606042275.db2.gz GSYJGCAUOMWOKD-UHFFFAOYSA-N 0 2 377.748 0.820 20 5 GCBDLN CCn1cc(-c2nn[nH]n2)c(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)c1=O ZINC000821565230 607141799 /nfs/dbraw/zinc/14/17/99/607141799.db2.gz JWWBSCLMFPYRJW-UHFFFAOYSA-N 0 2 377.748 0.820 20 5 GCBDLN N=C1NC(=O)[C@@H](CC(=O)NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)S1 ZINC000756317780 640489262 /nfs/dbraw/zinc/48/92/62/640489262.db2.gz BIURRTUIQSFHIN-SNVBAGLBSA-N 0 2 386.411 0.041 20 5 GCBDLN O=[N+]([O-])c1ccc(NCCO)c(NS(=O)(=O)N=S2(=O)CCCC2)c1 ZINC000821140064 641978527 /nfs/dbraw/zinc/97/85/27/641978527.db2.gz KRHGBZKZYCUAMF-UHFFFAOYSA-N 0 2 378.432 0.918 20 5 GCBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 ZINC000275145689 1184532405 /nfs/dbraw/zinc/53/24/05/1184532405.db2.gz QXLVDLBVFLOOAX-KOLCDFICSA-N 0 2 383.382 0.275 20 5 GCBDLN COCCNS(=O)(=O)c1c[nH]c(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1 ZINC000538871330 1186329183 /nfs/dbraw/zinc/32/91/83/1186329183.db2.gz AYTWUXIOKSPYND-UHFFFAOYSA-N 0 2 384.370 0.806 20 5 GCBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCN(S(=O)(=O)c2cc[nH]n2)CC1 ZINC000278727698 1187034104 /nfs/dbraw/zinc/03/41/04/1187034104.db2.gz UXVVXIRZQCTCBT-UHFFFAOYSA-N 0 2 381.370 0.170 20 5 GCBDLN C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC1 ZINC000511738575 1189839088 /nfs/dbraw/zinc/83/90/88/1189839088.db2.gz QEBZIVHYCKMFPL-ZDUSSCGKSA-N 0 2 392.412 0.306 20 5 GCBDLN O=C(NCCO)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O ZINC000436754766 1195034287 /nfs/dbraw/zinc/03/42/87/1195034287.db2.gz JOUUXYXHXSNKRU-UHFFFAOYSA-N 0 2 381.366 0.823 20 5 GCBDLN COC(=O)CNC(=O)c1ccc(NCCCc2n[nH]c(=O)[nH]2)c([N+](=O)[O-])c1 ZINC000427368966 1195532074 /nfs/dbraw/zinc/53/20/74/1195532074.db2.gz BTCNWXDRDOXFSJ-UHFFFAOYSA-N 0 2 378.345 0.366 20 5 GCBDLN COC(=O)c1ccc(S(=O)(=O)Nc2nc3ncccn3n2)c([N+](=O)[O-])c1 ZINC000503981327 1200836503 /nfs/dbraw/zinc/83/65/03/1200836503.db2.gz IPGQHHQPECYRRJ-UHFFFAOYSA-N 0 2 378.326 0.620 20 5 GCBDLN C[C@@H](OC(=O)Cn1[nH]cc2c(=O)ncnc1-2)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000730658032 1201460418 /nfs/dbraw/zinc/46/04/18/1201460418.db2.gz VFRSNZXTCFZJAV-SECBINFHSA-N 0 2 386.324 0.550 20 5 GCBDLN CCOC(=O)C(=O)c1cc(S(=O)(=O)Nc2ccncc2[N+](=O)[O-])cn1C ZINC000812318249 1205663859 /nfs/dbraw/zinc/66/38/59/1205663859.db2.gz WARSDKQYRRUBCH-UHFFFAOYSA-N 0 2 382.354 0.297 20 5 GCBDLN CCc1nn(CCn2cc([N+](=O)[O-])ccc2=O)c(=O)c(-c2nn[nH]n2)c1CC ZINC000825762523 947319060 /nfs/dbraw/zinc/31/90/60/947319060.db2.gz DHXDISQHSXWHNB-UHFFFAOYSA-N 0 2 386.372 0.318 20 5 GCBDLN CC(C)c1n[nH]c(C(=O)N2CC[NH+]([C@@]3(C(=O)[O-])CCOC3)CC2)c1[N+](=O)[O-] ZINC001591921494 976395580 /nfs/dbraw/zinc/39/55/80/976395580.db2.gz YOIPCFCMHPOHQT-INIZCTEOSA-N 0 2 381.389 0.443 20 5 GCBDLN CC(C)c1[nH]nc(C(=O)N2CC[NH+]([C@@]3(C(=O)[O-])CCOC3)CC2)c1[N+](=O)[O-] ZINC001591921494 976395588 /nfs/dbraw/zinc/39/55/88/976395588.db2.gz YOIPCFCMHPOHQT-INIZCTEOSA-N 0 2 381.389 0.443 20 5 GCBDLN C[C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(=O)[O-])C[NH+]1CCOCC1 ZINC001592723028 979229188 /nfs/dbraw/zinc/22/91/88/979229188.db2.gz UABBDVZKWGWIOC-LLVKDONJSA-N 0 2 387.414 0.540 20 5 GCBDLN C[N@@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC001598556024 993058141 /nfs/dbraw/zinc/05/81/41/993058141.db2.gz ILYWJUBJTGKESB-GOSISDBHSA-N 0 2 393.396 0.639 20 5 GCBDLN C[N@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC001598556024 993058142 /nfs/dbraw/zinc/05/81/42/993058142.db2.gz ILYWJUBJTGKESB-GOSISDBHSA-N 0 2 393.396 0.639 20 5 GCBDLN COC(=O)[C@@H]1C[C@H](C(=O)[O-])CC[N@@H+]1C[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC001598748893 995625303 /nfs/dbraw/zinc/62/53/03/995625303.db2.gz CXMPDQWPFSURLM-ZLDLUXBVSA-N 0 2 382.369 0.673 20 5 GCBDLN COC(=O)[C@@H]1C[C@H](C(=O)[O-])CC[N@H+]1C[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC001598748893 995625308 /nfs/dbraw/zinc/62/53/08/995625308.db2.gz CXMPDQWPFSURLM-ZLDLUXBVSA-N 0 2 382.369 0.673 20 5 GCBDLN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccnn1[C@@H]1CCS(=O)(=O)C1 ZINC000437323838 530123500 /nfs/dbraw/zinc/12/35/00/530123500.db2.gz NOQHLULUXMZRLY-SNVBAGLBSA-N 0 2 386.411 0.952 20 5 GCBDLN CN(C)S(=O)(=O)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(F)(F)F ZINC000286560389 530188049 /nfs/dbraw/zinc/18/80/49/530188049.db2.gz VDUXYIZETORUHB-JTQLQIEISA-N 0 2 385.320 0.853 20 5 GCBDLN COC(=O)c1cnc([C@H](C)NS(=O)(=O)c2nn(C)cc2[N+](=O)[O-])s1 ZINC000599332426 530161651 /nfs/dbraw/zinc/16/16/51/530161651.db2.gz RXAIOOQQUKFIDG-LURJTMIESA-N 0 2 375.388 0.611 20 5 GCBDLN Cn1cnc([N+](=O)[O-])c1NC1CCN(S(=O)(=O)NCC(F)(F)F)CC1 ZINC000445661152 530819147 /nfs/dbraw/zinc/81/91/47/530819147.db2.gz BEYWWRDLOIRFKD-UHFFFAOYSA-N 0 2 386.356 0.601 20 5 GCBDLN O=C(NC[C@@H](O)CS(=O)(=O)c1cccs1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000505172334 530938798 /nfs/dbraw/zinc/93/87/98/530938798.db2.gz BTCRKUIQRJQRQZ-SNVBAGLBSA-N 0 2 386.407 0.927 20 5 GCBDLN CCn1cc(-c2nn[nH]n2)c(=O)n(Cc2cc([N+](=O)[O-])ccc2Cl)c1=O ZINC000736713143 599245223 /nfs/dbraw/zinc/24/52/23/599245223.db2.gz FXVFVWVKPLGAGB-UHFFFAOYSA-N 0 2 377.748 0.820 20 5 GCBDLN CC(=O)NCCN(C(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)[C@H](C)C(=O)[O-] ZINC000262243622 597686735 /nfs/dbraw/zinc/68/67/35/597686735.db2.gz PBRRYUDTHHBQBJ-LLVKDONJSA-N 0 2 389.368 0.832 20 5 GCBDLN CC(=O)NCCN(C(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)[C@@H](C)C(=O)[O-] ZINC000262243626 597686966 /nfs/dbraw/zinc/68/69/66/597686966.db2.gz PBRRYUDTHHBQBJ-NSHDSACASA-N 0 2 389.368 0.832 20 5 GCBDLN C[C@H](NC(=O)c1ccc(N2CC[C@H]([NH+]3CCOCC3)C2)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000827704532 600820939 /nfs/dbraw/zinc/82/09/39/600820939.db2.gz XEUUKRLHERKWJH-JSGCOSHPSA-N 0 2 392.412 0.709 20 5 GCBDLN C[C@@H](NC(=O)c1ccc(N2CC[C@@H]([NH+]3CCOCC3)C2)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000827704534 600821075 /nfs/dbraw/zinc/82/10/75/600821075.db2.gz XEUUKRLHERKWJH-TZMCWYRMSA-N 0 2 392.412 0.709 20 5 GCBDLN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CC[NH+]([C@@H](C)CC(=O)[O-])CC1 ZINC000832097573 601258318 /nfs/dbraw/zinc/25/83/18/601258318.db2.gz HIDAUKJJKIDEJA-NSHDSACASA-N 0 2 387.414 0.773 20 5 GCBDLN C[C@H]1C[N@H+](CCC(=O)[O-])CCN1CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000833629745 605392136 /nfs/dbraw/zinc/39/21/36/605392136.db2.gz ZABQZQOWCPUDTP-ZDUSSCGKSA-N 0 2 385.442 0.849 20 5 GCBDLN C[C@H]1C[N@@H+](CCC(=O)[O-])CCN1CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000833629745 605392143 /nfs/dbraw/zinc/39/21/43/605392143.db2.gz ZABQZQOWCPUDTP-ZDUSSCGKSA-N 0 2 385.442 0.849 20 5 GCBDLN O=C([O-])c1cn(C2CN(C(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)C2)nn1 ZINC000780316818 605536196 /nfs/dbraw/zinc/53/61/96/605536196.db2.gz HXEQUIJRCGZIKT-UHFFFAOYSA-N 0 2 383.324 0.767 20 5 GCBDLN CC(C)Oc1ccc([N+](=O)[O-])cc1Cn1c(=O)c(-c2nn[nH]n2)cn(C)c1=O ZINC000824333269 608096060 /nfs/dbraw/zinc/09/60/60/608096060.db2.gz HLLIUTQXVVIUMD-UHFFFAOYSA-N 0 2 387.356 0.471 20 5 GCBDLN C[C@@H]1CN(c2nccnc2-c2nn[nH]n2)CCN1Cc1cc(O)ccc1[N+](=O)[O-] ZINC000824998985 608834557 /nfs/dbraw/zinc/83/45/57/608834557.db2.gz BMWBOHVOKJGDKO-LLVKDONJSA-N 0 2 397.399 0.981 20 5 GCBDLN CNS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc(N)c([N+](=O)[O-])c1 ZINC000799520228 641607649 /nfs/dbraw/zinc/60/76/49/641607649.db2.gz PFDSWJFFXUPQLZ-UHFFFAOYSA-N 0 2 386.411 0.886 20 5 GCBDLN CCOC(=O)CNC(=O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1 ZINC000275053050 1184477918 /nfs/dbraw/zinc/47/79/18/1184477918.db2.gz LXPLAEWYPIMKMU-UHFFFAOYSA-N 0 2 379.369 0.832 20 5 GCBDLN COC(=O)c1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3O)CC2)nn1 ZINC000275133489 1184528658 /nfs/dbraw/zinc/52/86/58/1184528658.db2.gz OWDHNPUEZCFMHV-UHFFFAOYSA-N 0 2 387.352 0.839 20 5 GCBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 ZINC000275145696 1184532671 /nfs/dbraw/zinc/53/26/71/1184532671.db2.gz QXLVDLBVFLOOAX-ONGXEEELSA-N 0 2 383.382 0.275 20 5 GCBDLN COC(=O)Cn1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C(=O)OC)cn1 ZINC000468358516 1186956632 /nfs/dbraw/zinc/95/66/32/1186956632.db2.gz ASEADWROBHCAQQ-UHFFFAOYSA-N 0 2 398.353 0.552 20 5 GCBDLN COC(=O)[C@H](C)NC(=O)c1ccc(NCCCc2n[nH]c(=O)[nH]2)c([N+](=O)[O-])c1 ZINC000427384962 1195533858 /nfs/dbraw/zinc/53/38/58/1195533858.db2.gz QQWMLBVHEKPPEK-VIFPVBQESA-N 0 2 392.372 0.755 20 5 GCBDLN COCCNC(=O)Cn1cc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cn1 ZINC000265894141 1199882168 /nfs/dbraw/zinc/88/21/68/1199882168.db2.gz AOQXEMAVDTYTGU-UHFFFAOYSA-N 0 2 397.413 0.663 20 5 GCBDLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)OCc1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000730658952 1201460195 /nfs/dbraw/zinc/46/01/95/1201460195.db2.gz PROIBYQXYMLNQG-UHFFFAOYSA-N 0 2 397.307 0.773 20 5 GCBDLN Cc1c(S(=O)(=O)[N-]C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)cnn1C ZINC000813953659 1205683741 /nfs/dbraw/zinc/68/37/41/1205683741.db2.gz ZFRDUQUTWDNALS-UHFFFAOYSA-N 0 2 390.381 0.941 20 5 GCBDLN O=C(OCc1n[nH]c(=O)[nH]1)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000774950540 1205930187 /nfs/dbraw/zinc/93/01/87/1205930187.db2.gz ULJIKDVFNFQZEZ-LLVKDONJSA-N 0 2 397.369 0.315 20 5 GCBDLN CC(=O)NCC(=O)N1CCC[N@H+](Cc2cc(C(=O)[O-])ccc2[N+](=O)[O-])CC1 ZINC001589123551 985402384 /nfs/dbraw/zinc/40/23/84/985402384.db2.gz XHFNUHLKHYLMNH-UHFFFAOYSA-N 0 2 378.385 0.463 20 5 GCBDLN CC(=O)NCC(=O)N1CCC[N@@H+](Cc2cc(C(=O)[O-])ccc2[N+](=O)[O-])CC1 ZINC001589123551 985402388 /nfs/dbraw/zinc/40/23/88/985402388.db2.gz XHFNUHLKHYLMNH-UHFFFAOYSA-N 0 2 378.385 0.463 20 5 GCBDLN COC(=O)[C@@H]1C[C@@H](C(=O)[O-])CC[N@@H+]1C[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC001598752487 995672415 /nfs/dbraw/zinc/67/24/15/995672415.db2.gz SDNLUZVGUWTXNW-OBJOEFQTSA-N 0 2 382.369 0.673 20 5 GCBDLN COC(=O)[C@@H]1C[C@@H](C(=O)[O-])CC[N@H+]1C[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC001598752487 995672421 /nfs/dbraw/zinc/67/24/21/995672421.db2.gz SDNLUZVGUWTXNW-OBJOEFQTSA-N 0 2 382.369 0.673 20 5 GCBDLN COC(=O)[C@@H]1C[C@H](C(=O)[O-])CC[N@@H+]1C[C@@H](O)COc1ccccc1[N+](=O)[O-] ZINC001598752482 995672529 /nfs/dbraw/zinc/67/25/29/995672529.db2.gz SDNLUZVGUWTXNW-BZPMIXESSA-N 0 2 382.369 0.673 20 5 GCBDLN COC(=O)[C@@H]1C[C@H](C(=O)[O-])CC[N@H+]1C[C@@H](O)COc1ccccc1[N+](=O)[O-] ZINC001598752482 995672535 /nfs/dbraw/zinc/67/25/35/995672535.db2.gz SDNLUZVGUWTXNW-BZPMIXESSA-N 0 2 382.369 0.673 20 5 GCBDLN CN(C)C(=O)Cn1cnc(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])n1 ZINC000437339790 530123944 /nfs/dbraw/zinc/12/39/44/530123944.db2.gz JQYILHWWJJDJHZ-UHFFFAOYSA-N 0 2 388.793 0.729 20 5 GCBDLN COCc1nsc(NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])n1 ZINC000436196278 530371927 /nfs/dbraw/zinc/37/19/27/530371927.db2.gz HNDOSFJJGRUJKR-UHFFFAOYSA-N 0 2 387.443 0.942 20 5 GCBDLN O=[N+]([O-])c1cnc(NC2CCN(S(=O)(=O)NCC(F)(F)F)CC2)nc1 ZINC000445667921 530819110 /nfs/dbraw/zinc/81/91/10/530819110.db2.gz IXYUPYZLKSHOFQ-UHFFFAOYSA-N 0 2 384.340 0.658 20 5 GCBDLN O=[N+]([O-])c1ccc(S(=O)(=O)CCNS(=O)(=O)NCC(F)(F)F)cc1 ZINC000443049656 530889180 /nfs/dbraw/zinc/88/91/80/530889180.db2.gz YDWOMWGKLACOBP-UHFFFAOYSA-N 0 2 391.349 0.355 20 5 GCBDLN CCOC(=O)Cc1csc(NS(=O)(=O)c2nn(C)cc2[N+](=O)[O-])n1 ZINC000600664681 530931310 /nfs/dbraw/zinc/93/13/10/530931310.db2.gz BTGYALZICGZJPM-UHFFFAOYSA-N 0 2 375.388 0.691 20 5 GCBDLN CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)CC1 ZINC000737161634 600002748 /nfs/dbraw/zinc/00/27/48/600002748.db2.gz ICXHVSWCJRJSTP-HNNXBMFYSA-N 0 2 381.385 0.448 20 5 GCBDLN C[C@H](C[NH+]1CCN(C)CC1)Nc1ccc(C(=O)N[C@H](C)C(=O)[O-])cc1[N+](=O)[O-] ZINC000736584606 600008482 /nfs/dbraw/zinc/00/84/82/600008482.db2.gz DTYXGAGJIXXHOM-CHWSQXEVSA-N 0 2 393.444 0.846 20 5 GCBDLN C[C@@H](NC(=O)c1ccc(NCC[N@@H+]2CCOC[C@H]2C)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000736655901 600161750 /nfs/dbraw/zinc/16/17/50/600161750.db2.gz GLTQZBXHPAODKB-VXGBXAGGSA-N 0 2 380.401 0.930 20 5 GCBDLN C[C@@H](NC(=O)c1ccc(NCC[N@H+]2CCOC[C@H]2C)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000736655901 600161753 /nfs/dbraw/zinc/16/17/53/600161753.db2.gz GLTQZBXHPAODKB-VXGBXAGGSA-N 0 2 380.401 0.930 20 5 GCBDLN C[C@H](NC(=O)c1ccc(NCC[N@@H+]2CCOC[C@@H]2C)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000736655899 600161797 /nfs/dbraw/zinc/16/17/97/600161797.db2.gz GLTQZBXHPAODKB-RYUDHWBXSA-N 0 2 380.401 0.930 20 5 GCBDLN C[C@H](NC(=O)c1ccc(NCC[N@H+]2CCOC[C@@H]2C)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000736655899 600161799 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UYHWCDJJULLWKM-UHFFFAOYSA-N 0 2 389.353 0.675 20 5 GCBDLN COc1ccc(NS(=O)(=O)c2ccc(-c3nn[nH]n3)nc2)cc1[N+](=O)[O-] ZINC000826210115 609455437 /nfs/dbraw/zinc/45/54/37/609455437.db2.gz FEWRIIDTXBACAL-UHFFFAOYSA-N 0 2 377.342 0.979 20 5 GCBDLN Cc1cc(Br)c(NC(=O)C(=O)NCc2n[nH]c(=O)[nH]2)cc1[N+](=O)[O-] ZINC000784766538 641293365 /nfs/dbraw/zinc/29/33/65/641293365.db2.gz PEQVPJSHXABUME-UHFFFAOYSA-N 0 2 399.161 0.744 20 5 GCBDLN COCc1noc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3O)CC2)n1 ZINC000275695983 1184940762 /nfs/dbraw/zinc/94/07/62/1184940762.db2.gz YDXGFQQDHRRSBP-UHFFFAOYSA-N 0 2 377.357 0.788 20 5 GCBDLN Cn1cnnc1Sc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1[N+](=O)[O-] ZINC000479375109 1186569453 /nfs/dbraw/zinc/56/94/53/1186569453.db2.gz YKCZIXZCQCUCRF-UHFFFAOYSA-N 0 2 376.358 0.628 20 5 GCBDLN CNC(=O)Cn1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)OC)cn1 ZINC000541307757 1189476076 /nfs/dbraw/zinc/47/60/76/1189476076.db2.gz QDKBTIFEGWMLDM-UHFFFAOYSA-N 0 2 397.369 0.125 20 5 GCBDLN O=C(NCCS(=O)(=O)NC[C@@H]1CCCCO1)c1cc(O)ccc1[N+](=O)[O-] ZINC000512662981 1193728437 /nfs/dbraw/zinc/72/84/37/1193728437.db2.gz DMWDGQSEFJFTNI-LBPRGKRZSA-N 0 2 387.414 0.519 20 5 GCBDLN CCOC(=O)Cn1cnc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)n1 ZINC000424224617 1194805512 /nfs/dbraw/zinc/80/55/12/1194805512.db2.gz SNJUEULCUPWDAZ-UHFFFAOYSA-N 0 2 385.358 0.559 20 5 GCBDLN CCOC(=O)Cn1cnc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(OC)c2)n1 ZINC000424223354 1194805537 /nfs/dbraw/zinc/80/55/37/1194805537.db2.gz PBBJYPZXUHAKQZ-UHFFFAOYSA-N 0 2 385.358 0.559 20 5 GCBDLN CCOC(=O)Cn1cnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)n1 ZINC000424222066 1194805629 /nfs/dbraw/zinc/80/56/29/1194805629.db2.gz LZCNPVSNEJFVCK-UHFFFAOYSA-N 0 2 385.358 0.559 20 5 GCBDLN O=C(CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1)Nc1nncs1 ZINC000436974167 1195051789 /nfs/dbraw/zinc/05/17/89/1195051789.db2.gz WULVPDKDWORQPX-UHFFFAOYSA-N 0 2 392.397 0.548 20 5 GCBDLN COC(=O)[C@@H](C)NC(=O)c1ccc(NCCCc2n[nH]c(=O)[nH]2)c([N+](=O)[O-])c1 ZINC000427384961 1195533998 /nfs/dbraw/zinc/53/39/98/1195533998.db2.gz QQWMLBVHEKPPEK-SECBINFHSA-N 0 2 392.372 0.755 20 5 GCBDLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)OCc1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000730656154 1201458268 /nfs/dbraw/zinc/45/82/68/1201458268.db2.gz FCDHPRHEKJDJCC-UHFFFAOYSA-N 0 2 397.307 0.773 20 5 GCBDLN N=C1NC(=O)[C@@H](CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)S1 ZINC000742540340 1201800041 /nfs/dbraw/zinc/80/00/41/1201800041.db2.gz KUYCWXAZPMJVMB-SECBINFHSA-N 0 2 397.438 0.497 20 5 GCBDLN N=C1NC(=O)[C@H](CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)S1 ZINC000742540341 1201800226 /nfs/dbraw/zinc/80/02/26/1201800226.db2.gz KUYCWXAZPMJVMB-VIFPVBQESA-N 0 2 397.438 0.497 20 5 GCBDLN COc1cc(CCNC(=O)C[C@H]2SC(=N)NC2=O)c([N+](=O)[O-])cc1OC ZINC000745423111 1201874703 /nfs/dbraw/zinc/87/47/03/1201874703.db2.gz LRBVCEMVIWWJHP-GFCCVEGCSA-N 0 2 382.398 0.827 20 5 GCBDLN Cc1nc(NS(=O)(=O)c2ccc(N3CCOC3=O)c([N+](=O)[O-])c2)nn1C ZINC000794076333 1205511326 /nfs/dbraw/zinc/51/13/26/1205511326.db2.gz SUQHYETYMDTRJX-UHFFFAOYSA-N 0 2 382.358 0.789 20 5 GCBDLN O=C(OCc1n[nH]c(=O)[nH]1)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000774950541 1205930122 /nfs/dbraw/zinc/93/01/22/1205930122.db2.gz ULJIKDVFNFQZEZ-NSHDSACASA-N 0 2 397.369 0.315 20 5 GCBDLN C[C@]1(NC(=O)C(F)(F)F)CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1 ZINC001187392315 1205962489 /nfs/dbraw/zinc/96/24/89/1205962489.db2.gz QUJXUDJRTVZHBN-LBPRGKRZSA-N 0 2 396.347 0.890 20 5 GCBDLN Cc1ncc([N+](=O)[O-])n1CC[N@@H+]1CCC[C@@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001594469502 959541287 /nfs/dbraw/zinc/54/12/87/959541287.db2.gz HLHPDSNQMGKZOS-KOLCDFICSA-N 0 2 393.322 0.696 20 5 GCBDLN Cc1ncc([N+](=O)[O-])n1CC[N@H+]1CCC[C@@H](NC(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001594469502 959541302 /nfs/dbraw/zinc/54/13/02/959541302.db2.gz HLHPDSNQMGKZOS-KOLCDFICSA-N 0 2 393.322 0.696 20 5 GCBDLN Cc1ncc([N+](=O)[O-])n1CC[N@@H+]1CCC[C@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001594469501 959541564 /nfs/dbraw/zinc/54/15/64/959541564.db2.gz HLHPDSNQMGKZOS-GXSJLCMTSA-N 0 2 393.322 0.696 20 5 GCBDLN Cc1ncc([N+](=O)[O-])n1CC[N@H+]1CCC[C@H](NC(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001594469501 959541579 /nfs/dbraw/zinc/54/15/79/959541579.db2.gz HLHPDSNQMGKZOS-GXSJLCMTSA-N 0 2 393.322 0.696 20 5 GCBDLN CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])CC1 ZINC001595174920 979760094 /nfs/dbraw/zinc/76/00/94/979760094.db2.gz ZEYNEKMBFBQXEQ-NSHDSACASA-N 0 2 387.414 0.370 20 5 GCBDLN C[C@H]1C[N@H+](CCC(=O)[O-])CCN1S(=O)(=O)c1c(F)cccc1[N+](=O)[O-] ZINC001594525312 986034609 /nfs/dbraw/zinc/03/46/09/986034609.db2.gz JMSGSNGEAMGXDH-JTQLQIEISA-N 0 2 375.378 0.903 20 5 GCBDLN C[C@H]1C[N@@H+](CCC(=O)[O-])CCN1S(=O)(=O)c1c(F)cccc1[N+](=O)[O-] ZINC001594525312 986034620 /nfs/dbraw/zinc/03/46/20/986034620.db2.gz JMSGSNGEAMGXDH-JTQLQIEISA-N 0 2 375.378 0.903 20 5 GCBDLN C[C@@H](O)C[N@@H+]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C(=O)[O-])[C@@H](C)C1 ZINC001593464242 995396978 /nfs/dbraw/zinc/39/69/78/995396978.db2.gz 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C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])[C@@H](C)C[N@H+]1CCO ZINC001594557257 986303728 /nfs/dbraw/zinc/30/37/28/986303728.db2.gz WULGCPMAXONZFN-MNOVXSKESA-N 0 2 387.414 0.369 20 5 GCBDLN C[C@H](C(=O)N1CCC(C(=O)[O-])CC1)[NH+]1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC001589349766 986304371 /nfs/dbraw/zinc/30/43/71/986304371.db2.gz KKCADLYMARHRSR-CYBMUJFWSA-N 0 2 391.428 0.824 20 5 GCBDLN C[NH+](C)CCn1nccc1NS(=O)(=O)c1ccc(C(=O)[O-])c([N+](=O)[O-])c1 ZINC001598246049 991000100 /nfs/dbraw/zinc/00/01/00/991000100.db2.gz CHNHCCYHFCNRFC-UHFFFAOYSA-N 0 2 383.386 0.852 20 5 GCBDLN C[C@H](O)C[N@@H+]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C(=O)[O-])[C@@H](C)C1 ZINC001593464240 995396379 /nfs/dbraw/zinc/39/63/79/995396379.db2.gz ZLBWTSJLBFTNQY-QWRGUYRKSA-N 0 2 387.414 0.369 20 5 GCBDLN C[C@H](O)C[N@H+]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C(=O)[O-])[C@@H](C)C1 ZINC001593464240 995396382 /nfs/dbraw/zinc/39/63/82/995396382.db2.gz ZLBWTSJLBFTNQY-QWRGUYRKSA-N 0 2 387.414 0.369 20 5 GCBDLN 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