smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Cl)c2c1sc1cc(N)ccc1c2=O ZINC000102920769 185798479 /nfs/dbraw/zinc/79/84/79/185798479.db2.gz BULFJEMLUBIIJI-UHFFFAOYSA-N 0 0 275.760 3.959 1 5 CHBFRN O=[N+]([O-])c1c[nH]cc1-c1ccc(Cl)c(Cl)c1 ZINC000006525302 170210095 /nfs/dbraw/zinc/21/00/95/170210095.db2.gz QXRUCCDIYORSIZ-UHFFFAOYSA-N 0 0 257.076 3.897 1 5 CHBFRN Cc1cc2[nH]c(=O)c3c4ccccc4cn3c2cc1C ZINC000029051814 171584724 /nfs/dbraw/zinc/58/47/24/171584724.db2.gz JPAYJDICSQHMCX-UHFFFAOYSA-N 0 0 262.312 3.551 1 5 CHBFRN C[C@H]1Nc2ccc3cc4ccccc4nc3c2CO1 ZINC000040763302 174397180 /nfs/dbraw/zinc/39/71/80/174397180.db2.gz XYPQFXMKQKQDAG-JTQLQIEISA-N 0 0 250.301 3.676 1 5 CHBFRN C[C@@]1(c2ccccc2)CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000005808529 170141888 /nfs/dbraw/zinc/14/18/88/170141888.db2.gz OQPBEHCWTUHRJG-INIZCTEOSA-N 0 0 282.299 3.635 1 5 CHBFRN CCCc1c2c3ccccc3nc-2nc2ccccn21 ZINC000006381513 170196562 /nfs/dbraw/zinc/19/65/62/170196562.db2.gz UYZUAUHFKWVRAB-UHFFFAOYSA-N 0 0 261.328 3.940 1 5 CHBFRN CN1O[C@H](CO)C[C@@H]1c1cc2ccccc2c2ccccc21 ZINC000028566685 171563543 /nfs/dbraw/zinc/56/35/43/171563543.db2.gz KWQPICNTGPAZRM-IFXJQAMLSA-N 0 0 293.366 3.662 1 5 CHBFRN COc1cc(OC)c2c3c(cc4ccccc42)NC(=O)c31 ZINC000013484724 290872176 /nfs/dbraw/zinc/87/21/76/290872176.db2.gz BXABBTKWRFXWJL-UHFFFAOYSA-N 0 0 279.295 3.576 1 5 biogenic,in-vitro CHBFRN O=[N+]([O-])c1cccc(C2=NO[C@H](C3CCCCC3)C2)c1 ZINC000005808534 170141991 /nfs/dbraw/zinc/14/19/91/170141991.db2.gz LIDYDCSVBDFIMT-HNNXBMFYSA-N 0 0 274.320 3.668 1 5 CHBFRN Cn1c2nc3ccccc3c-2cc2cc([N+](=O)[O-])ccc21 ZINC000013475322 170554624 /nfs/dbraw/zinc/55/46/24/170554624.db2.gz KLJGGWBGYZNZIT-UHFFFAOYSA-N 0 0 277.283 3.740 1 5 CHBFRN COc1ccc2c(cc3c4ccccc4nc-3n2C)c1 ZINC000013475313 170554762 /nfs/dbraw/zinc/55/47/62/170554762.db2.gz AACFSBCTWSPSLM-UHFFFAOYSA-N 0 0 262.312 3.840 1 5 CHBFRN CCCCn1c2ccc(O)cc2c2ccccc2c1=O ZINC000049070857 521371910 /nfs/dbraw/zinc/37/19/10/521371910.db2.gz KMRQFUNWNKVHIW-UHFFFAOYSA-N 0 0 267.328 3.660 1 5 CHBFRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C=CCCCC[C@H]21 ZINC000005027839 170057839 /nfs/dbraw/zinc/05/78/39/170057839.db2.gz ZPANZFWPFCWZHP-ZNMIVQPWSA-N 0 0 286.331 3.526 1 5 CHBFRN Cc1nc2cc3[nH]c4ccccc4c(=O)c3cc2s1 ZINC000005504210 170105430 /nfs/dbraw/zinc/10/54/30/170105430.db2.gz UYKDXAGVOUDQQR-UHFFFAOYSA-N 0 0 266.325 3.599 1 5 CHBFRN COc1ccc2c(c1)Sc1cc([N+](=O)[O-])ccc1N2C ZINC000084713426 537003256 /nfs/dbraw/zinc/00/32/56/537003256.db2.gz VVBPFJNACIRSHD-UHFFFAOYSA-N 0 0 288.328 3.836 1 5 CHBFRN Cc1cc(=O)cc2sc3cc(Cl)ccc3nc1-2 ZINC000005809355 170141879 /nfs/dbraw/zinc/14/18/79/170141879.db2.gz VNTZUMCHJBZCGI-UHFFFAOYSA-N 0 0 261.733 3.723 1 5 CHBFRN Cn1cc(-c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000006523751 170210039 /nfs/dbraw/zinc/21/00/39/170210039.db2.gz LGSWFGKMFPAYBV-UHFFFAOYSA-N 0 0 271.103 3.907 1 5 CHBFRN O=[N+]([O-])c1ccc2[nH]cc(/C=C/c3cccnc3)c2c1 ZINC000072106820 176316490 /nfs/dbraw/zinc/31/64/90/176316490.db2.gz IGQVCJNBWNPMGB-ONEGZZNKSA-N 0 0 265.272 3.642 1 5 CHBFRN COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3s2)cc1 ZINC000066078582 523229346 /nfs/dbraw/zinc/22/93/46/523229346.db2.gz BHOLRAZWUXMJHK-UHFFFAOYSA-N 0 0 286.312 3.880 1 5 CHBFRN CC1(C)C=Cc2cc(O)c3c(=O)c4ccccc4oc3c2O1 ZINC000096932851 185132330 /nfs/dbraw/zinc/13/23/30/185132330.db2.gz WWEMWFCLNGFTGG-UHFFFAOYSA-N 0 0 294.306 3.836 1 5 CHBFRN CC1(C)CCc2cc3oc4ccccc4c(=O)c3c(O)c2O1 ZINC000096932843 185132383 /nfs/dbraw/zinc/13/23/83/185132383.db2.gz GIFMZEFTVVYDLL-UHFFFAOYSA-N 0 0 296.322 3.755 1 5 CHBFRN CC1(C)C=Cc2c(O)c3oc4ccccc4c(=O)c3cc2O1 ZINC000096932846 185132542 /nfs/dbraw/zinc/13/25/42/185132542.db2.gz PDMOSLIHIMBXHC-UHFFFAOYSA-N 0 0 294.306 3.836 1 5 CHBFRN CN(C)c1ccc2[nH]c(=O)c3sc4ccccc4c3c2c1 ZINC000103231115 185818483 /nfs/dbraw/zinc/81/84/83/185818483.db2.gz RUDLPBDVUAHFKT-UHFFFAOYSA-N 0 0 294.379 3.962 1 5 CHBFRN Cc1c2cc(O)cc([N+](=O)[O-])c2[nH]c1-c1ccccc1 ZINC000072113562 176318041 /nfs/dbraw/zinc/31/80/41/176318041.db2.gz GHBRKSXMDFFFSD-UHFFFAOYSA-N 0 0 268.272 3.757 1 5 CHBFRN CCCC/C=C/C=C/C=C/[C@@H]1CC[C@H](O)[C@H](C)[N@+]1(C)[O-] ZINC000299844821 717181540 /nfs/dbraw/zinc/18/15/40/717181540.db2.gz LZZRCKFXUQNNGN-PEASYARQSA-N 0 0 279.424 3.701 1 5 CHBFRN CCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)[N+]1(C)[O-] ZINC000095590787 185014685 /nfs/dbraw/zinc/01/46/85/185014685.db2.gz LZZRCKFXUQNNGN-HXHJOQRJSA-N 0 0 279.424 3.701 1 5 CHBFRN O=[N+]([O-])c1ccc2c3c1[C@@H]1O[C@@H]1c1cccc(c1-3)[C@@H]1O[C@H]21 ZINC000006009847 170168359 /nfs/dbraw/zinc/16/83/59/170168359.db2.gz PSJVYDKXINWURE-JJXSEGSLSA-N 0 0 279.251 3.514 1 5 CHBFRN O=[N+]([O-])c1cccc(C2=NCC[C@H](c3ccccc3)O2)c1 ZINC000008680156 170344972 /nfs/dbraw/zinc/34/49/72/170344972.db2.gz RZMRPHRFKNFRHE-OAHLLOKOSA-N 0 0 282.299 3.503 3 5 aggregator CHBFRN CCCc1c(=O)c2cccc(Cl)c2n2ccccc12 ZINC000013559481 170562627 /nfs/dbraw/zinc/56/26/27/170562627.db2.gz LCUDXCJVEVMHBM-UHFFFAOYSA-O 0 0 272.755 3.890 1 5 CHBFRN COc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)on2)cc1 ZINC000038684244 174152002 /nfs/dbraw/zinc/15/20/02/174152002.db2.gz BLMXMHISOLYJNJ-UHFFFAOYSA-N 0 0 296.282 3.925 1 5 CHBFRN O=[N+]([O-])c1cccc2[nH]cc(/C=C/c3cccnc3)c21 ZINC000072106050 176316176 /nfs/dbraw/zinc/31/61/76/176316176.db2.gz SLBNPFLXVGHABZ-VOTSOKGWSA-N 0 0 265.272 3.642 1 5 CHBFRN O=C1OCc2c3c(nc4ccccc42)c2ccccc2n31 ZINC000034460476 171840537 /nfs/dbraw/zinc/84/05/37/171840537.db2.gz SFDUUZHSAMFNFS-UHFFFAOYSA-N 0 0 274.279 3.841 1 5 CHBFRN CCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)[N@+]1(C)[O-] ZINC000299844820 717181511 /nfs/dbraw/zinc/18/15/11/717181511.db2.gz LZZRCKFXUQNNGN-JVDBEELFSA-N 0 0 279.424 3.701 1 5 CHBFRN Cc1noc2cc3c4cc(Cl)ccc4[nH]c3nc12 ZINC000095576191 185011158 /nfs/dbraw/zinc/01/11/58/185011158.db2.gz IOBRTSOVHXOCIF-UHFFFAOYSA-N 0 0 257.680 3.819 1 5 CHBFRN CC1(C)C=Cc2cc3oc4ccccc4c(=O)c3c(O)c2O1 ZINC000096932842 185131831 /nfs/dbraw/zinc/13/18/31/185131831.db2.gz GQQNCIBKGHDXHZ-UHFFFAOYSA-N 0 0 294.306 3.836 1 5 CHBFRN Cc1cc(Nc2cccc([N+](=O)[O-])c2)[nH]c2cc(=O)ccc1-2 ZINC000004961177 170045744 /nfs/dbraw/zinc/04/57/44/170045744.db2.gz IJKAFBCWNISTIJ-UHFFFAOYSA-N 0 0 295.298 3.901 1 5 CHBFRN O=[N+]([O-])c1ccccc1[C@@H]1SCc2nc3ccccc3n21 ZINC000005581765 170115745 /nfs/dbraw/zinc/11/57/45/170115745.db2.gz PSYDBXIUPWICOV-HNNXBMFYSA-N 0 0 297.339 3.738 1 5 CHBFRN O=c1[nH]c2ccc(C(F)(F)F)cc2c2ccccc12 ZINC000028645719 171568352 /nfs/dbraw/zinc/56/83/52/171568352.db2.gz VMEWWDIKHSWIGD-UHFFFAOYSA-N 0 0 263.218 3.700 1 5 CHBFRN C[n+]1c2c(cc3cc(C(=O)[O-])ccc31)sc1ccccc12 ZINC000028642111 171568441 /nfs/dbraw/zinc/56/84/41/171568441.db2.gz FEQVLPHSGNPJAP-UHFFFAOYSA-O 0 0 294.355 3.730 1 5 CHBFRN O=[N+]([O-])c1ccc2oc(CCc3ccccc3)nc2c1 ZINC000028815130 171575602 /nfs/dbraw/zinc/57/56/02/171575602.db2.gz ZNGNOMCYPCKIPF-UHFFFAOYSA-N 0 0 268.272 3.521 1 5 CHBFRN CCCc1nc2c([nH]1)c1ccc(F)cc1c1c2cc[nH]c1=O ZINC000029136005 171588161 /nfs/dbraw/zinc/58/81/61/171588161.db2.gz YJTOMISLUNIESJ-UHFFFAOYSA-N 0 0 295.317 3.649 1 5 CHBFRN COC(=O)c1cc2ccc3c4ccccc4[nH]c3c2cc1O ZINC000040949832 174437679 /nfs/dbraw/zinc/43/76/79/174437679.db2.gz XZZXEOXDAIQXTP-UHFFFAOYSA-N 0 0 291.306 3.967 1 5 CHBFRN O=[N+]([O-])c1ccc2c(c1)C=C[C@H](c1ccccc1)O2 ZINC000068247251 527379152 /nfs/dbraw/zinc/37/91/52/527379152.db2.gz RCKFRUGOMZMJAI-CQSZACIVSA-N 0 0 253.257 3.742 1 5 CHBFRN CCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)[N@@+]1(C)[O-] ZINC000255231111 717171566 /nfs/dbraw/zinc/17/15/66/717171566.db2.gz LZZRCKFXUQNNGN-GEZABEOASA-N 0 0 279.424 3.701 1 5 CHBFRN CC1(C)CCc2cc(O)c3c(=O)c4ccccc4oc3c2O1 ZINC000096932852 185132262 /nfs/dbraw/zinc/13/22/62/185132262.db2.gz ITRAHUAVOADDFX-UHFFFAOYSA-N 0 0 296.322 3.755 1 5 CHBFRN O=[N+]([O-])c1ccc2nc(-c3ccccc3)ccc2c1 ZINC000040392701 174252192 /nfs/dbraw/zinc/25/21/92/174252192.db2.gz QGJPWQJZBMPMAT-UHFFFAOYSA-N 0 0 250.257 3.810 1 5 CHBFRN O=c1cccc2[nH]c3cc(Cl)c(Cl)cc3nc1-2 ZINC000072109902 176317694 /nfs/dbraw/zinc/31/76/94/176317694.db2.gz CCHVJTHNRIENCA-UHFFFAOYSA-N 0 0 265.099 3.795 1 5 CHBFRN Cc1cccc2c1ccc1c(=O)c3c(oc21)C(=O)OC[C@H]3C ZINC000014689981 560224479 /nfs/dbraw/zinc/22/44/79/560224479.db2.gz JKXNGDLZOMUEBL-SNVBAGLBSA-N 0 0 294.306 3.529 1 5 biogenic,in-vitro CHBFRN [O-][N+](CCc1c[nH]c2ccccc12)(CC1CC1)CC1CC1 ZINC000071331111 717133189 /nfs/dbraw/zinc/13/31/89/717133189.db2.gz GYLOIKCPKFNDPM-UHFFFAOYSA-N 0 0 284.403 3.845 1 5 CHBFRN Nc1cc2oc(-c3ccccc3)cc2c([N+](=O)[O-])c1 ZINC000072112990 176317618 /nfs/dbraw/zinc/31/76/18/176317618.db2.gz WESPOYZDAXPQCN-UHFFFAOYSA-N 0 0 254.245 3.590 1 5 CHBFRN COc1ccc2oc3ccc(Cl)cc3c(=O)c2c1 ZINC000073166442 176458274 /nfs/dbraw/zinc/45/82/74/176458274.db2.gz QBXUIADKIFXNFY-UHFFFAOYSA-N 0 0 260.676 3.608 1 5 CHBFRN OCCCNc1c2c3ccccc3nc-2oc2ccccc21 ZINC000095575446 185011237 /nfs/dbraw/zinc/01/12/37/185011237.db2.gz PETCDCWJZRGMED-UHFFFAOYSA-N 0 0 292.338 3.880 1 5 CHBFRN Cc1noc2cc3c4cccc(Cl)c4[nH]c3nc12 ZINC000095580649 185011372 /nfs/dbraw/zinc/01/13/72/185011372.db2.gz KSBBQJMGYSESDB-UHFFFAOYSA-N 0 0 257.680 3.819 1 5 CHBFRN CCCC(=O)Nc1ccc2nc3ccccc3nc2c1 ZINC000096935017 185132770 /nfs/dbraw/zinc/13/27/70/185132770.db2.gz PKEQOMWQTRJSKO-UHFFFAOYSA-N 0 0 265.316 3.522 1 5 CHBFRN Cc1cccc2c3nc4c(cc3c(=O)oc12)CCCC4 ZINC000103272134 185824553 /nfs/dbraw/zinc/82/45/53/185824553.db2.gz GNPYMAZZTKOIAG-UHFFFAOYSA-N 0 0 265.312 3.528 1 5 CHBFRN Cc1cc(C)c2c3ccc(O)c(C)c3oc(=O)c2c1 ZINC000028571646 171564549 /nfs/dbraw/zinc/56/45/49/171564549.db2.gz FMEFVOSLOWRVPQ-UHFFFAOYSA-N 0 0 254.285 3.577 1 5 CHBFRN O=Cc1c[nH]c2c1ccc1c3cc(F)ccc3[nH]c12 ZINC000064485706 527144319 /nfs/dbraw/zinc/14/43/19/527144319.db2.gz MWJXEWYSFDLQRR-UHFFFAOYSA-N 0 0 252.248 3.754 1 5 CHBFRN O=[N+]([O-])c1c2nonc2ccc1Nc1ccc(Cl)cc1 ZINC000095598301 185015027 /nfs/dbraw/zinc/01/50/27/185015027.db2.gz RFTDVRBOQALWRE-UHFFFAOYSA-N 0 0 290.666 3.528 1 5 CHBFRN CC1(C)C=Cc2c(ccc3c2[nH]c2ccccc2c3=O)O1 ZINC000085493077 290870547 /nfs/dbraw/zinc/87/05/47/290870547.db2.gz KTYOMDAQMUMSNR-UHFFFAOYSA-N 0 0 277.323 3.866 1 5 biogenic,in-vitro CHBFRN C=Cc1ccc2c3ccc(O)c(C)c3oc(=O)c2c1 ZINC000028571164 171564796 /nfs/dbraw/zinc/56/47/96/171564796.db2.gz ARPCLDLOZVEXFP-UHFFFAOYSA-N 0 0 252.269 3.603 1 5 CHBFRN Cc1cc(C)cc(C(=O)n2ccc3cc([N+](=O)[O-])ccc32)c1 ZINC000040565726 174337608 /nfs/dbraw/zinc/33/76/08/174337608.db2.gz JQPNADUIKBHJSB-UHFFFAOYSA-N 0 0 294.310 3.855 1 5 CHBFRN O=c1c2ccccc2c2ccccc2n1CCn1cccc1 ZINC000040976181 174444623 /nfs/dbraw/zinc/44/46/23/174444623.db2.gz WSBNNSALNMZPAO-UHFFFAOYSA-N 0 0 288.350 3.656 1 5 CHBFRN Nc1ccnc2c(Cl)c(Cl)c3ncccc3c12 ZINC000028713567 171571913 /nfs/dbraw/zinc/57/19/13/171571913.db2.gz KNVXJZBXEIBGOE-UHFFFAOYSA-N 0 0 264.115 3.672 1 5 CHBFRN O=[N+]([O-])c1cc(-c2cn3cc(Cl)sc3n2)ccc1F ZINC000073139698 176454780 /nfs/dbraw/zinc/45/47/80/176454780.db2.gz GUOIXIFTSABLLU-UHFFFAOYSA-N 0 0 297.698 3.764 1 5 CHBFRN CC[C@@H](C)Oc1oc(=O)c2cc([N+](=O)[O-])ccc2c1Cl ZINC000095592529 185014374 /nfs/dbraw/zinc/01/43/74/185014374.db2.gz ZYAHDCWKWBXTKS-SSDOTTSWSA-N 0 0 297.694 3.532 1 5 CHBFRN COc1cccc2c3cc(=O)c4ccccc4n3sc21 ZINC000000016688 169506625 /nfs/dbraw/zinc/50/66/25/169506625.db2.gz JGXHOGFWIMZSCZ-UHFFFAOYSA-N 0 0 281.336 3.676 1 5 CHBFRN COc1ccc2nc3c(C)cc4ccccc4n3c2c1 ZINC000001637735 169730262 /nfs/dbraw/zinc/73/02/62/169730262.db2.gz UKVTYFCFSASELC-UHFFFAOYSA-N 0 0 262.312 3.958 1 5 CHBFRN Cc1ccc2nc3c(Cl)cc(=O)cc-3sc2c1 ZINC000005809353 170142087 /nfs/dbraw/zinc/14/20/87/170142087.db2.gz GCJIMLPITVEZGE-UHFFFAOYSA-N 0 0 261.733 3.723 1 5 CHBFRN O=[N+]([O-])c1c[nH]cc1-c1c(Cl)cccc1Cl ZINC000006524986 170209767 /nfs/dbraw/zinc/20/97/67/170209767.db2.gz SXHJYGDNQXCLAC-UHFFFAOYSA-N 0 0 257.076 3.897 1 5 CHBFRN O=[N+]([O-])c1cccc(C2=NCC[C@@H](c3ccccc3)O2)c1 ZINC000008680155 170345256 /nfs/dbraw/zinc/34/52/56/170345256.db2.gz RZMRPHRFKNFRHE-HNNXBMFYSA-N 0 0 282.299 3.503 3 5 aggregator CHBFRN CCCCc1c2oc3ccccc3n2c2ncccc2c1=O ZINC000026264519 171477179 /nfs/dbraw/zinc/47/71/79/171477179.db2.gz AFUOJQMUPCWQHP-UHFFFAOYSA-N 0 0 292.338 3.937 1 5 CHBFRN O=[N+]([O-])c1cc2cc(-c3ccccc3)[nH]c2c([N+](=O)[O-])c1 ZINC000034150024 171832614 /nfs/dbraw/zinc/83/26/14/171832614.db2.gz FFBILAUZHAYIJA-UHFFFAOYSA-N 0 0 283.243 3.651 1 5 CHBFRN C[C@@H]1Nc2ccc3cc4ccccc4nc3c2CO1 ZINC000040763301 174397128 /nfs/dbraw/zinc/39/71/28/174397128.db2.gz XYPQFXMKQKQDAG-SNVBAGLBSA-N 0 0 250.301 3.676 1 5 CHBFRN CCOc1ccc2[nH]c3cc(N)ccc3c3nccc1c23 ZINC000043019533 174944498 /nfs/dbraw/zinc/94/44/98/174944498.db2.gz VMKDPGNBYLZKKQ-UHFFFAOYSA-N 0 0 277.327 3.850 1 5 CHBFRN Cc1cccc2c1cc1sc3nnc(C(C)C)n3nc2-1 ZINC000072114721 176318164 /nfs/dbraw/zinc/31/81/64/176318164.db2.gz VBHUMOVKVPXYDP-UHFFFAOYSA-N 0 0 282.372 3.876 1 5 CHBFRN CCCCC[C@H]1CC(=O)c2cc([N+](=O)[O-])ccc2O1 ZINC000095553566 185007832 /nfs/dbraw/zinc/00/78/32/185007832.db2.gz SMODZXZUANIGJI-NSHDSACASA-N 0 0 263.293 3.509 1 5 CHBFRN CC1(C)CCc2cc3c(=O)c4ccccc4oc3c(O)c2O1 ZINC000096928339 185132175 /nfs/dbraw/zinc/13/21/75/185132175.db2.gz MLFQPQKMYSPJGK-UHFFFAOYSA-N 0 0 296.322 3.755 1 5 CHBFRN O=[N+]([O-])c1c[nH]cc1-c1ccc(Cl)cc1Cl ZINC000006525155 170209750 /nfs/dbraw/zinc/20/97/50/170209750.db2.gz WZMLJCSFWWFOPF-UHFFFAOYSA-N 0 0 257.076 3.897 1 5 CHBFRN O=[N+]([O-])c1cccc(Cn2cnc(-c3ccsc3)c2)c1 ZINC000014946209 170649317 /nfs/dbraw/zinc/64/93/17/170649317.db2.gz UNSOKCLOXGBFRH-UHFFFAOYSA-N 0 0 285.328 3.568 1 5 CHBFRN Cn1nc(-c2ccc([N+](=O)[O-])cc2)cc1-c1ccccc1 ZINC000029063682 171585535 /nfs/dbraw/zinc/58/55/35/171585535.db2.gz ISBCZOABBVVYPW-UHFFFAOYSA-N 0 0 279.299 3.662 1 5 CHBFRN COC(=O)c1ccccc1-c1cc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000040875521 174427363 /nfs/dbraw/zinc/42/73/63/174427363.db2.gz MDUGWVFAVGDETC-UHFFFAOYSA-N 0 0 296.282 3.530 1 5 CHBFRN COc1ccc2c(c1)sc1c3ccccc3[nH]c1c2=O ZINC000043079062 174962435 /nfs/dbraw/zinc/96/24/35/174962435.db2.gz GVBZGNQQEWRGDH-UHFFFAOYSA-N 0 0 281.336 3.905 1 5 CHBFRN 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O=[N+]([O-])c1ccc2c(c1)C=C[C@@H](c1ccccc1)O2 ZINC000068247250 527379446 /nfs/dbraw/zinc/37/94/46/527379446.db2.gz RCKFRUGOMZMJAI-AWEZNQCLSA-N 0 0 253.257 3.742 1 5 CHBFRN c1ccc2c(c1)cc1c3c(cc4c(c23)OCO4)CCN1 ZINC000013434451 571701200 /nfs/dbraw/zinc/70/12/00/571701200.db2.gz VNNKFCMTGJUPOQ-UHFFFAOYSA-N 0 0 263.296 3.690 1 5 endogenous,in-man CHBFRN Cc1ccc2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)oc2c1 ZINC000103217851 185817407 /nfs/dbraw/zinc/81/74/07/185817407.db2.gz PPEMVWGYDQPRLX-UHFFFAOYSA-N 0 0 281.267 3.677 1 5 CHBFRN O=c1cc(N2CCCC2)oc2c3ccccc3ccc12 ZINC000013608068 170569010 /nfs/dbraw/zinc/56/90/10/170569010.db2.gz CYNBNMZZLAYOIM-UHFFFAOYSA-N 0 0 265.312 3.546 1 5 in-vivo CHBFRN Cn1c(/C=C/c2ccc(Cl)cc2Cl)ncc1[N+](=O)[O-] ZINC000040424479 174258447 /nfs/dbraw/zinc/25/84/47/174258447.db2.gz CGSSBLUZWNMNFW-HWKANZROSA-N 0 0 298.129 3.806 1 5 CHBFRN Cc1coc2c1c(=O)oc1c2ccc2c(O)cccc21 ZINC000045385094 175371906 /nfs/dbraw/zinc/37/19/06/175371906.db2.gz USEVRKPQGIPKDJ-UHFFFAOYSA-N 0 0 266.252 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268.272 3.752 1 5 CHBFRN COc1cc([N+](=O)[O-])cc2c1cc(-c1ccccc1)n2C ZINC000072113792 176318531 /nfs/dbraw/zinc/31/85/31/176318531.db2.gz WGLJHKIKTMMYCF-UHFFFAOYSA-N 0 0 282.299 3.762 1 5 CHBFRN C[C@H](Cc1ccccc1)[N+](C)([O-])Cc1ccccc1 ZINC000004214062 717097684 /nfs/dbraw/zinc/09/76/84/717097684.db2.gz LXPCOISGJFXEJE-NNJIEVJOSA-N 0 0 255.361 3.762 1 5 in-man CHBFRN