smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)C(=O)c1cc(O)c(C)c2oc3c(C)c(=O)c(N)c(C(=O)N(CC)CC)c-3nc12 ZINC000005662795 520545501 /nfs/dbraw/zinc/54/55/01/520545501.db2.gz PMPSPPIOCVDAJM-UHFFFAOYSA-N 0 2 454.527 3.161 40 5 JGBBLN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Cl)cc([N+](=O)[O-])c3O)sc2=N1 ZINC000409037512 570106872 /nfs/dbraw/zinc/10/68/72/570106872.db2.gz CWEYOUVESMTCEN-WSDUQJHMSA-N 0 2 499.932 3.066 40 5 JGBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 ZINC000409127616 570138700 /nfs/dbraw/zinc/13/87/00/570138700.db2.gz OHTIUAJKLIAWHN-CQSZACIVSA-N 0 2 484.538 3.442 40 5 JGBBLN CCOc1ccccc1NC(=O)COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC ZINC000409305975 570197990 /nfs/dbraw/zinc/19/79/90/570197990.db2.gz XVPJHXPUDXRMJJ-NTMALXAHSA-N 0 2 482.449 3.391 40 5 JGBBLN CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC ZINC000408566835 570203889 /nfs/dbraw/zinc/20/38/89/570203889.db2.gz PHMOABMQZGYQON-NQZBTDCJSA-N 0 2 476.327 3.378 40 5 JGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000059418475 569603408 /nfs/dbraw/zinc/60/34/08/569603408.db2.gz PGWDGRKOXFQEBR-OLROSQPISA-N 0 2 499.932 3.066 40 5 JGBBLN CCOc1c(Br)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1Br ZINC000035085854 569674445 /nfs/dbraw/zinc/67/44/45/569674445.db2.gz YEVSNLGRILKLAJ-ONEGZZNKSA-N 0 2 461.066 3.478 40 5 JGBBLN CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n1C ZINC000409156445 570150684 /nfs/dbraw/zinc/15/06/84/570150684.db2.gz SHWGQFHIXMVQFN-LJQANCHMSA-N 0 2 484.538 3.287 40 5 JGBBLN CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n1C ZINC000409156435 570150744 /nfs/dbraw/zinc/15/07/44/570150744.db2.gz SHWGQFHIXMVQFN-IBGZPJMESA-N 0 2 484.538 3.287 40 5 JGBBLN CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(Br)c1OC ZINC000408565103 570203050 /nfs/dbraw/zinc/20/30/50/570203050.db2.gz HRJXYVUXFNCINM-DRWCTHJISA-N 0 2 476.327 3.378 40 5 JGBBLN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 ZINC000058951823 195386610 /nfs/dbraw/zinc/38/66/10/195386610.db2.gz KWPQRJPVWRTRRQ-UHFFFAOYSA-N 0 2 451.457 3.336 40 5 JGBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(I)cc3)o2)[nH]1 ZINC000033634746 569629334 /nfs/dbraw/zinc/62/93/34/569629334.db2.gz QMAGHDNXGRFESA-FNORWQNLSA-N 0 2 451.176 3.419 40 5 JGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OS(=O)(=O)c1cccc2ccccc21 ZINC000034689109 569645651 /nfs/dbraw/zinc/64/56/51/569645651.db2.gz SKNOBDKTPNIJBK-PKNBQFBNSA-N 0 2 495.469 3.484 40 5 JGBBLN O=c1[nH]c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)cc2[nH]1 ZINC000408532062 570188425 /nfs/dbraw/zinc/18/84/25/570188425.db2.gz LVYXQSAIKJYPCB-UHFFFAOYSA-N 0 2 494.533 3.304 40 5 JGBBLN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1Cl ZINC000016428671 556138871 /nfs/dbraw/zinc/13/88/71/556138871.db2.gz WWTAZRWPXXMWOU-UHFFFAOYSA-N 0 2 474.929 3.306 40 5 JGBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c(Br)c(Br)c1O ZINC000033601494 569628538 /nfs/dbraw/zinc/62/85/38/569628538.db2.gz GSVMDHQTNASDOR-ONEGZZNKSA-N 0 2 477.065 3.183 40 5 JGBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCCOc1ccc(C)cc1 ZINC000107660251 569856940 /nfs/dbraw/zinc/85/69/40/569856940.db2.gz FLPPICOWNGGKGG-UXBLZVDNSA-N 0 2 453.451 3.307 40 5 JGBBLN O=C([O-])CNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329000685 570181099 /nfs/dbraw/zinc/18/10/99/570181099.db2.gz KBMBWCNDZAVSMI-UHFFFAOYSA-N 0 2 467.335 3.173 40 5 JGBBLN CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])c(Br)cc1OC ZINC000408564406 570202599 /nfs/dbraw/zinc/20/25/99/570202599.db2.gz CQDNUNCVLDSYNX-DRWCTHJISA-N 0 2 476.327 3.378 40 5 JGBBLN CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])c(Br)cc1OC ZINC000408564406 570202601 /nfs/dbraw/zinc/20/26/01/570202601.db2.gz CQDNUNCVLDSYNX-DRWCTHJISA-N 0 2 476.327 3.378 40 5 JGBBLN CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])c(Br)cc1OC ZINC000408564407 570202610 /nfs/dbraw/zinc/20/26/10/570202610.db2.gz CQDNUNCVLDSYNX-JBZDTAIVSA-N 0 2 476.327 3.378 40 5 JGBBLN CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])c(Br)cc1OC ZINC000408564407 570202612 /nfs/dbraw/zinc/20/26/12/570202612.db2.gz CQDNUNCVLDSYNX-JBZDTAIVSA-N 0 2 476.327 3.378 40 5 JGBBLN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Cl)cc([N+](=O)[O-])c3O)sc2=N1 ZINC000409037508 570106875 /nfs/dbraw/zinc/10/68/75/570106875.db2.gz CWEYOUVESMTCEN-DDYRAIOVSA-N 0 2 499.932 3.066 40 5 JGBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC ZINC000408570064 570204543 /nfs/dbraw/zinc/20/45/43/570204543.db2.gz YKHRVHJUFULXGO-DRWCTHJISA-N 0 2 476.327 3.378 40 5 JGBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1OC ZINC000408570064 570204544 /nfs/dbraw/zinc/20/45/44/570204544.db2.gz YKHRVHJUFULXGO-DRWCTHJISA-N 0 2 476.327 3.378 40 5 JGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000016682423 520484681 /nfs/dbraw/zinc/48/46/81/520484681.db2.gz RJWKHNHKTTZRJP-OBXYEHHASA-N 0 2 499.932 3.066 40 5 JGBBLN O=C([O-])CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1 ZINC000408613633 569973438 /nfs/dbraw/zinc/97/34/38/569973438.db2.gz ZAQOWQOBWZCEFC-LJQANCHMSA-N 0 2 460.418 3.006 40 5 JGBBLN CCOc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])c(Br)cc1OC ZINC000408564408 570202602 /nfs/dbraw/zinc/20/26/02/570202602.db2.gz CQDNUNCVLDSYNX-LPLGYCIKSA-N 0 2 476.327 3.378 40 5 JGBBLN CCOc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])c(Br)cc1OC ZINC000408564408 570202604 /nfs/dbraw/zinc/20/26/04/570202604.db2.gz CQDNUNCVLDSYNX-LPLGYCIKSA-N 0 2 476.327 3.378 40 5 JGBBLN CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Br)c1OC ZINC000408565104 570203044 /nfs/dbraw/zinc/20/30/44/570203044.db2.gz HRJXYVUXFNCINM-JBZDTAIVSA-N 0 2 476.327 3.378 40 5 JGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409330571 570203957 /nfs/dbraw/zinc/20/39/57/570203957.db2.gz BODSQVBZZSZSCB-UITAMQMPSA-N 0 2 452.423 3.301 40 5 JGBBLN COCc1nnc(-n2ccc3nc4ccn(-c5cc(Cl)cc(Cl)c5)c(=O)c4cc3c2=O)[nH]1 ZINC000040398976 569826143 /nfs/dbraw/zinc/82/61/43/569826143.db2.gz PKHHYQDOMLZCAU-UHFFFAOYSA-N 0 2 469.288 3.261 40 5 JGBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 ZINC000409128537 570139115 /nfs/dbraw/zinc/13/91/15/570139115.db2.gz FLCMHYOUVODYTA-CQSZACIVSA-N 0 2 484.538 3.442 40 5 JGBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000409144742 570146228 /nfs/dbraw/zinc/14/62/28/570146228.db2.gz OVOVWRVETREWRJ-CYBMUJFWSA-N 0 2 470.511 3.134 40 5 JGBBLN Cc1c(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)cccc1[N+](=O)[O-] ZINC000329069945 570183909 /nfs/dbraw/zinc/18/39/09/570183909.db2.gz ZBOJUYOUUGQHRL-UHFFFAOYSA-N 0 2 463.372 3.343 40 5 JGBBLN CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408566833 570203900 /nfs/dbraw/zinc/20/39/00/570203900.db2.gz PHMOABMQZGYQON-JBZDTAIVSA-N 0 2 476.327 3.378 40 5 JGBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408570066 570204574 /nfs/dbraw/zinc/20/45/74/570204574.db2.gz YKHRVHJUFULXGO-LPLGYCIKSA-N 0 2 476.327 3.378 40 5 JGBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1OC ZINC000408570066 570204575 /nfs/dbraw/zinc/20/45/75/570204575.db2.gz YKHRVHJUFULXGO-LPLGYCIKSA-N 0 2 476.327 3.378 40 5 JGBBLN O=c1c([N+](=O)[O-])c(C=Cc2cc(Br)cc(Br)c2O)[nH]c2ncnn21 ZINC000016383183 527323340 /nfs/dbraw/zinc/32/33/40/527323340.db2.gz CFSLUQXKMDDSLS-OWOJBTEDSA-N 0 2 457.038 3.139 40 5 JGBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1cccc(C)c1 ZINC000032689393 556470739 /nfs/dbraw/zinc/47/07/39/556470739.db2.gz PDEICTOFVICRGB-CLFYSBASSA-N 0 2 466.450 3.279 40 5 JGBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000033459278 569626672 /nfs/dbraw/zinc/62/66/72/569626672.db2.gz CNDWAMFXINHABN-SOFGYWHQSA-N 0 2 468.378 3.080 40 5 JGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1cccc(C)c1 ZINC000409315847 570200185 /nfs/dbraw/zinc/20/01/85/570200185.db2.gz JYUUQXDARREMGF-VURMDHGXSA-N 0 2 452.423 3.301 40 5 JGBBLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 ZINC000026115100 556245481 /nfs/dbraw/zinc/24/54/81/556245481.db2.gz GWFYTJFKYKNVOM-UHFFFAOYSA-N 0 2 451.526 3.362 40 5 JGBBLN CCOC(=O)c1sc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C(=O)OCC)c1C ZINC000409060742 570113959 /nfs/dbraw/zinc/11/39/59/570113959.db2.gz XJZYRYSAXPUEBV-UHFFFAOYSA-N 0 2 456.498 3.427 40 5 JGBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 ZINC000409128535 570139109 /nfs/dbraw/zinc/13/91/09/570139109.db2.gz FLCMHYOUVODYTA-AWEZNQCLSA-N 0 2 484.538 3.442 40 5 JGBBLN CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC ZINC000408566832 570203879 /nfs/dbraw/zinc/20/38/79/570203879.db2.gz PHMOABMQZGYQON-DRWCTHJISA-N 0 2 476.327 3.378 40 5 JGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000059418474 569603332 /nfs/dbraw/zinc/60/33/32/569603332.db2.gz PGWDGRKOXFQEBR-ZMUHTPIZSA-N 0 2 499.932 3.066 40 5 JGBBLN Cc1ccc(NC(=O)COC(=O)c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)cc1 ZINC000409311539 570199127 /nfs/dbraw/zinc/19/91/27/570199127.db2.gz GYFYILQFHSYUHD-IZZDOVSWSA-N 0 2 450.407 3.070 40 5 JGBBLN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C\c3cccc([N+](=O)[O-])c3)cc2)s1 ZINC000006574352 554552067 /nfs/dbraw/zinc/55/20/67/554552067.db2.gz QSPIQIJZQCVGRI-WDZFZDKYSA-N 0 2 459.509 3.461 40 5 JGBBLN O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1 ZINC000408613632 569973450 /nfs/dbraw/zinc/97/34/50/569973450.db2.gz ZAQOWQOBWZCEFC-IBGZPJMESA-N 0 2 460.418 3.006 40 5 JGBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccncc1 ZINC000033643765 569629394 /nfs/dbraw/zinc/62/93/94/569629394.db2.gz JDMUENKNFDULNC-NSCUHMNNSA-N 0 2 475.255 3.299 40 5 JGBBLN COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)ccc1Cl ZINC000409152412 570149540 /nfs/dbraw/zinc/14/95/40/570149540.db2.gz KHCGNAZMMJBPRS-FRKPEAEDSA-N 0 2 491.865 3.415 40 5 JGBBLN CSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@H]2c1ccc(O)c([N+](=O)[O-])c1 ZINC000261363991 570168412 /nfs/dbraw/zinc/16/84/12/570168412.db2.gz IYASRZLOAAQIAV-OAHLLOKOSA-O 0 2 463.293 3.207 40 5 JGBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 ZINC000409127613 570138723 /nfs/dbraw/zinc/13/87/23/570138723.db2.gz OHTIUAJKLIAWHN-AWEZNQCLSA-N 0 2 484.538 3.442 40 5 JGBBLN Nn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1Cl ZINC000409161140 570152046 /nfs/dbraw/zinc/15/20/46/570152046.db2.gz WXMBNKILPVKPIC-UHFFFAOYSA-N 0 2 455.283 3.310 40 5 JGBBLN CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408566834 570203903 /nfs/dbraw/zinc/20/39/03/570203903.db2.gz PHMOABMQZGYQON-LPLGYCIKSA-N 0 2 476.327 3.378 40 5 JGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000016682422 520482971 /nfs/dbraw/zinc/48/29/71/520482971.db2.gz RJWKHNHKTTZRJP-BUDOKORBSA-N 0 2 499.932 3.066 40 5 JGBBLN CCOc1cc(Br)c(Br)c(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1O ZINC000033407408 569625984 /nfs/dbraw/zinc/62/59/84/569625984.db2.gz PMFMYEZMFRZSKR-ONEGZZNKSA-N 0 2 477.065 3.183 40 5 JGBBLN CSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(O)c([N+](=O)[O-])c1 ZINC000261363990 570168323 /nfs/dbraw/zinc/16/83/23/570168323.db2.gz IYASRZLOAAQIAV-HNNXBMFYSA-O 0 2 463.293 3.207 40 5 JGBBLN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O ZINC000409308015 570198566 /nfs/dbraw/zinc/19/85/66/570198566.db2.gz VXGFIJWQRQCPAS-OYRHEFFESA-N 0 2 474.425 3.228 40 5 JGBBLN CCOc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])c(Br)cc1OC ZINC000408564409 570202661 /nfs/dbraw/zinc/20/26/61/570202661.db2.gz CQDNUNCVLDSYNX-NQZBTDCJSA-N 0 2 476.327 3.378 40 5 JGBBLN CCOc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])c(Br)cc1OC ZINC000408564409 570202663 /nfs/dbraw/zinc/20/26/63/570202663.db2.gz CQDNUNCVLDSYNX-NQZBTDCJSA-N 0 2 476.327 3.378 40 5 JGBBLN COC(=O)c1ccc(Oc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2OC)c([N+](=O)[O-])c1 ZINC000033382214 569625405 /nfs/dbraw/zinc/62/54/05/569625405.db2.gz GZYMQQNCSPQZAY-ZZXKWVIFSA-N 0 2 484.377 3.050 40 5 JGBBLN O=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)Nc1ccc([N+](=O)[O-])cc1O ZINC000408544209 570192427 /nfs/dbraw/zinc/19/24/27/570192427.db2.gz AEHFVBNOTNZYOC-UHFFFAOYSA-N 0 2 466.273 3.284 40 5 JGBBLN O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccc([N+](=O)[O-])cc1O ZINC000408544209 570192428 /nfs/dbraw/zinc/19/24/28/570192428.db2.gz AEHFVBNOTNZYOC-UHFFFAOYSA-N 0 2 466.273 3.284 40 5 JGBBLN CCCOc1c(I)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC ZINC000409320937 570201271 /nfs/dbraw/zinc/20/12/71/570201271.db2.gz FYYNQRNHVCTFOC-SNAWJCMRSA-N 0 2 473.223 3.368 40 5 JGBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC ZINC000408570067 570204565 /nfs/dbraw/zinc/20/45/65/570204565.db2.gz YKHRVHJUFULXGO-NQZBTDCJSA-N 0 2 476.327 3.378 40 5 JGBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1OC ZINC000408570067 570204566 /nfs/dbraw/zinc/20/45/66/570204566.db2.gz YKHRVHJUFULXGO-NQZBTDCJSA-N 0 2 476.327 3.378 40 5 JGBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408570065 570204585 /nfs/dbraw/zinc/20/45/85/570204585.db2.gz YKHRVHJUFULXGO-JBZDTAIVSA-N 0 2 476.327 3.378 40 5 JGBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1OC ZINC000408570065 570204586 /nfs/dbraw/zinc/20/45/86/570204586.db2.gz YKHRVHJUFULXGO-JBZDTAIVSA-N 0 2 476.327 3.378 40 5 JGBBLN O=C(Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1cccc(Br)c1 ZINC000108921785 569859843 /nfs/dbraw/zinc/85/98/43/569859843.db2.gz ZUQYWSVBCCXTCM-RMKNXTFCSA-N 0 2 458.224 3.124 40 5 JGBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000409144745 570146288 /nfs/dbraw/zinc/14/62/88/570146288.db2.gz OVOVWRVETREWRJ-ZDUSSCGKSA-N 0 2 470.511 3.134 40 5 JGBBLN CCOc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Br)c1OC ZINC000408565106 570203000 /nfs/dbraw/zinc/20/30/00/570203000.db2.gz HRJXYVUXFNCINM-LPLGYCIKSA-N 0 2 476.327 3.378 40 5 JGBBLN CCOc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(Br)c1OC ZINC000408565109 570203004 /nfs/dbraw/zinc/20/30/04/570203004.db2.gz HRJXYVUXFNCINM-NQZBTDCJSA-N 0 2 476.327 3.378 40 5 JGBBLN