smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@H](CO)NCc1ccc(C(=O)[O-])cc1 ZINC000717427584 977900098 /nfs/dbraw/zinc/90/00/98/977900098.db2.gz VAJYPXAXAQWLPM-LLVKDONJSA-N -1 3 221.256 1.021 10 30 BDEEHM C#CCN(CC(=O)[O-])C[C@H]1CC2CCC1CC2 ZINC000691658929 954686338 /nfs/dbraw/zinc/68/63/38/954686338.db2.gz FIKYBAMGLLXAFZ-WXRRBKDZSA-N -1 3 235.327 1.833 10 30 BDEEHM C#CCN(CC(=O)[O-])C[C@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000724403512 955207195 /nfs/dbraw/zinc/20/71/95/955207195.db2.gz PNECASQWTHAFKR-GDNZZTSVSA-N -1 3 239.315 1.210 10 30 BDEEHM C=C(Cl)CNC[C@H]1[C@H](C(=O)[O-])C1(F)F ZINC000715671403 977777609 /nfs/dbraw/zinc/77/76/09/977777609.db2.gz WNIWWSQHHYNCSQ-NTSWFWBYSA-N -1 3 225.622 1.294 10 30 BDEEHM C[C@H]1[C@H](C(=O)[O-])CCN1Cc1cncc(C#N)c1 ZINC000721583539 978119424 /nfs/dbraw/zinc/11/94/24/978119424.db2.gz FQUFBAPVIAFYOW-JOYOIKCWSA-N -1 3 245.282 1.248 10 30 BDEEHM Nc1nc[n-]c(=O)c1N=Cc1ccccc1F ZINC000000264224 537818350 /nfs/dbraw/zinc/81/83/50/537818350.db2.gz AECLDBSYMAXFBX-LHHJGKSTSA-N -1 3 232.218 1.242 10 30 BDEEHM CC(C#N)[S@](=O)c1cccc(C(=O)[O-])c1 ZINC000069977868 343945548 /nfs/dbraw/zinc/94/55/48/343945548.db2.gz GYZVZOZIZZPYOT-NZFNHWASSA-N -1 3 223.253 1.404 10 30 BDEEHM C/C(=N\[O-])c1ccc(C)cc1OC[C@H](C)O ZINC000104346707 187292087 /nfs/dbraw/zinc/29/20/87/187292087.db2.gz SBWVFQQILHUURC-CVZWZAMJSA-N -1 3 223.272 1.953 10 30 BDEEHM N#CCSc1nc2ccccc2c(=O)[n-]1 ZINC000005615315 187299480 /nfs/dbraw/zinc/29/94/80/187299480.db2.gz YGZHXILKUQZZLX-UHFFFAOYSA-N -1 3 217.253 1.539 10 30 BDEEHM CSc1nc2nnc(C#N)c-2c(Cl)[n-]1 ZINC000238387716 345035474 /nfs/dbraw/zinc/03/54/74/345035474.db2.gz KMSODWALTQLQCB-UHFFFAOYSA-N -1 3 225.664 1.600 10 30 BDEEHM CSc1nc(Cl)c2c(C#N)nnc-2[n-]1 ZINC000238387716 345035477 /nfs/dbraw/zinc/03/54/77/345035477.db2.gz KMSODWALTQLQCB-UHFFFAOYSA-N -1 3 225.664 1.600 10 30 BDEEHM CSc1nc2n[n-]c(C#N)c2c(Cl)n1 ZINC000238387716 345035478 /nfs/dbraw/zinc/03/54/78/345035478.db2.gz KMSODWALTQLQCB-UHFFFAOYSA-N -1 3 225.664 1.600 10 30 BDEEHM CSc1nc2[n-]nc(C#N)c2c(Cl)n1 ZINC000238387716 345035480 /nfs/dbraw/zinc/03/54/80/345035480.db2.gz KMSODWALTQLQCB-UHFFFAOYSA-N -1 3 225.664 1.600 10 30 BDEEHM N#Cc1ccc(-c2n[n-]c(=O)s2)s1 ZINC000236408220 346236830 /nfs/dbraw/zinc/23/68/30/346236830.db2.gz MBTZMZMFIYCPJM-UHFFFAOYSA-N -1 3 209.255 1.432 10 30 BDEEHM CC1(C)CC(=O)C=C(Nc2nc[n-]c(=O)c2N)C1 ZINC000167933518 346721874 /nfs/dbraw/zinc/72/18/74/346721874.db2.gz JEBUGLFMYFLLAU-UHFFFAOYSA-N -1 3 248.286 1.449 10 30 BDEEHM CC#CCN1CCC(CC)(C(=O)[O-])CC1 ZINC000062846244 347182266 /nfs/dbraw/zinc/18/22/66/347182266.db2.gz DDAOCVKEQXDJQP-UHFFFAOYSA-N -1 3 209.289 1.587 10 30 BDEEHM N#Cc1[n-]nc2cc([N+](=O)[O-])cc(Cl)c12 ZINC000014983160 350396044 /nfs/dbraw/zinc/39/60/44/350396044.db2.gz AXDNQQSCQGTNRF-UHFFFAOYSA-N -1 3 222.591 1.996 10 30 BDEEHM N#Cc1n[n-]c2cc([N+](=O)[O-])cc(Cl)c12 ZINC000014983160 350396045 /nfs/dbraw/zinc/39/60/45/350396045.db2.gz AXDNQQSCQGTNRF-UHFFFAOYSA-N -1 3 222.591 1.996 10 30 BDEEHM C=C(Cl)CN1CCC[C@H](C(=O)[O-])[C@H]1C ZINC000306680706 350837200 /nfs/dbraw/zinc/83/72/00/350837200.db2.gz LUMIGTAYJBNKCS-BDAKNGLRSA-N -1 3 217.696 1.924 10 30 BDEEHM COC(=O)c1c([O-])cc(C#N)cc1Cl ZINC000307624427 352701340 /nfs/dbraw/zinc/70/13/40/352701340.db2.gz NPMUUJAXIQBGCR-UHFFFAOYSA-N -1 3 211.604 1.704 10 30 BDEEHM CC(=O)N([O-])c1ccnc2ccccc21 ZINC000095860232 188015644 /nfs/dbraw/zinc/01/56/44/188015644.db2.gz HDAZBRANHCRHKU-UHFFFAOYSA-N -1 3 202.213 1.977 10 30 BDEEHM N/C(=N/[O-])c1nccnc1Sc1ccccn1 ZINC000054396300 181180240 /nfs/dbraw/zinc/18/02/40/181180240.db2.gz NGQFNNAAHWWQGM-UHFFFAOYSA-N -1 3 247.283 1.117 10 30 BDEEHM COc1ccsc1C([O-])=C(C#N)C#N ZINC000169175455 359671563 /nfs/dbraw/zinc/67/15/63/359671563.db2.gz SDPVYGZEIBMHDH-UHFFFAOYSA-N -1 3 206.226 1.603 10 30 BDEEHM C=CCSc1[n-]c(=NN)ncc1Cl ZINC000306413399 359824000 /nfs/dbraw/zinc/82/40/00/359824000.db2.gz MVIHYCHSNNGMSE-UHFFFAOYSA-N -1 3 216.697 1.694 10 30 BDEEHM C=CCSc1nc(=NN)[n-]cc1Cl ZINC000306413399 359824001 /nfs/dbraw/zinc/82/40/01/359824001.db2.gz MVIHYCHSNNGMSE-UHFFFAOYSA-N -1 3 216.697 1.694 10 30 BDEEHM CCOC(=O)c1c(C)c(C#N)ccc1[O-] ZINC000169591997 360681377 /nfs/dbraw/zinc/68/13/77/360681377.db2.gz FGQZQXMARIGNMI-UHFFFAOYSA-N -1 3 205.213 1.749 10 30 BDEEHM C=CC[C@H]1CCN(Cc2oncc2C(=O)[O-])C1 ZINC000629366790 361014058 /nfs/dbraw/zinc/01/40/58/361014058.db2.gz XOEZTCJKSBNHQC-VIFPVBQESA-N -1 3 236.271 1.771 10 30 BDEEHM C=CC[C@@H]1CCN(Cc2oncc2C(=O)[O-])C1 ZINC000629366789 361014187 /nfs/dbraw/zinc/01/41/87/361014187.db2.gz XOEZTCJKSBNHQC-SECBINFHSA-N -1 3 236.271 1.771 10 30 BDEEHM CCOC(=O)Cc1c(C#N)ccc([O-])c1CC ZINC000575386280 386949532 /nfs/dbraw/zinc/94/95/32/386949532.db2.gz LZSBTGGHXZDKON-UHFFFAOYSA-N -1 3 233.267 1.932 10 30 BDEEHM CCOc1cc(C#N)c([O-])cc1CC#N ZINC000575643898 387870891 /nfs/dbraw/zinc/87/08/91/387870891.db2.gz DOKLTEZFPWLANV-UHFFFAOYSA-N -1 3 202.213 1.729 10 30 BDEEHM C=C[C@@H](C(=O)[O-])N1CCS[C@H](C)C1 ZINC000300947208 487558665 /nfs/dbraw/zinc/55/86/65/487558665.db2.gz FNPUMIZSSIRKAG-SFYZADRCSA-N -1 3 201.291 1.063 10 30 BDEEHM CC1=C(CO)C(=O)c2c([O-])cccc2C1=O ZINC000034583707 168088352 /nfs/dbraw/zinc/08/83/52/168088352.db2.gz ZJGBSBNSGINTNE-UHFFFAOYSA-N -1 3 218.208 1.080 10 30 BDEEHM CCOCC(=O)Nc1ccccc1/C(C)=N/[O-] ZINC000020252673 170349055 /nfs/dbraw/zinc/34/90/55/170349055.db2.gz AQLZZTSGYAVVEL-NTEUORMPSA-N -1 3 236.271 1.860 10 30 BDEEHM COC1=CC(=O)c2c([O-])cc(C)cc2C1=O ZINC000013335064 174012809 /nfs/dbraw/zinc/01/28/09/174012809.db2.gz HBAYLNVMQQHPOR-UHFFFAOYSA-N -1 3 218.208 1.610 10 30 BDEEHM N#C[C@H]1CCC[C@@H]1NC(=O)c1ccccc1[O-] ZINC000061889232 488065722 /nfs/dbraw/zinc/06/57/22/488065722.db2.gz SIUHXGZQXJNXST-KOLCDFICSA-N -1 3 230.267 1.814 10 30 BDEEHM COc1cc2c(c([O-])c1C)C(=O)C=C(OC)C2=O ZINC000003651496 560189272 /nfs/dbraw/zinc/18/92/72/560189272.db2.gz GWPDLTIZFFIWSZ-UHFFFAOYSA-N -1 3 248.234 1.619 10 30 in-vitro BDEEHM CCN(CCC(=O)[O-])Cc1cncc(C#N)c1 ZINC000721584239 978119497 /nfs/dbraw/zinc/11/94/97/978119497.db2.gz IRAROUFPJZGWRE-UHFFFAOYSA-N -1 3 233.271 1.250 10 30 BDEEHM C#C[C@@H](NCc1cc(C(=O)[O-])c(C)[nH]1)C(C)C ZINC000384054028 971909040 /nfs/dbraw/zinc/90/90/40/971909040.db2.gz SDLLJLOZWJMADC-GFCCVEGCSA-N -1 3 234.299 1.769 10 30 BDEEHM C[C@H]1C[C@H](C(=O)[O-])CN(CC2(C#N)CC2)C1 ZINC000691567286 954685667 /nfs/dbraw/zinc/68/56/67/954685667.db2.gz SZZUXTCKXPFIQF-UWVGGRQHSA-N -1 3 222.288 1.333 10 30 BDEEHM C[C@@H]1C[C@H](C(=O)[O-])CN(CC2(C#N)CC2)C1 ZINC000691567291 954685782 /nfs/dbraw/zinc/68/57/82/954685782.db2.gz SZZUXTCKXPFIQF-ZJUUUORDSA-N -1 3 222.288 1.333 10 30 BDEEHM C[C@@H]1CC[C@H](C(=O)[O-])CN1CC1(C#N)CC1 ZINC000691567367 954686075 /nfs/dbraw/zinc/68/60/75/954686075.db2.gz USOXWMMHZFLREV-ZJUUUORDSA-N -1 3 222.288 1.475 10 30 BDEEHM C#CCN(CC(=O)[O-])C[C@@H]1C[C@H]2C[C@H]2C1 ZINC000697796340 954831988 /nfs/dbraw/zinc/83/19/88/954831988.db2.gz CQYFQIJMJKTSQI-JGPRNRPPSA-N -1 3 207.273 1.052 10 30 BDEEHM C#CCN(CC(=O)[O-])C[C@H](CC)CC(F)F ZINC000699727678 954859577 /nfs/dbraw/zinc/85/95/77/954859577.db2.gz XEUHJWCHODIYHI-SECBINFHSA-N -1 3 233.258 1.688 10 30 BDEEHM N#Cc1cncc(CN2CCC[C@H]2C(=O)[O-])c1 ZINC000721583362 969116275 /nfs/dbraw/zinc/11/62/75/969116275.db2.gz DYMMSPHROLUYIY-NSHDSACASA-N -1 3 231.255 1.002 10 30 BDEEHM C#CC1CCN(Cc2ccc(C(=O)[O-])cn2)CC1 ZINC000692358723 976433055 /nfs/dbraw/zinc/43/30/55/976433055.db2.gz LDQJZGDDCXPEKT-UHFFFAOYSA-N -1 3 244.294 1.625 10 30 BDEEHM C=C[C@@H](NCc1cccnc1C)C(=O)[O-] ZINC000705544770 977282237 /nfs/dbraw/zinc/28/22/37/977282237.db2.gz LBVBCSOZZTXYIY-SNVBAGLBSA-N -1 3 206.245 1.119 10 30 BDEEHM CCCCOc1ccc(OCC(=O)N[O-])cc1 ZINC000028097645 187255513 /nfs/dbraw/zinc/25/55/13/187255513.db2.gz UJAGRYRJVJSNJC-UHFFFAOYSA-N -1 3 239.271 1.750 10 30 in-vivo BDEEHM NC(=S)NN=Cc1cc(Cl)ccc1[O-] ZINC000254753141 349302914 /nfs/dbraw/zinc/30/29/14/349302914.db2.gz RZCVFQXLRNTPQD-UHFFFAOYSA-N -1 3 229.692 1.213 10 30 BDEEHM C#CCN[C@]1(C(=O)[O-])CC[C@H](C)C[C@@H]1C ZINC000222260748 350777909 /nfs/dbraw/zinc/77/79/09/350777909.db2.gz QJGIASIELRGPFZ-JBLDHEPKSA-N -1 3 209.289 1.489 10 30 BDEEHM N#CCCCN1CCC(OCCC(=O)[O-])CC1 ZINC000104379638 181036123 /nfs/dbraw/zinc/03/61/23/181036123.db2.gz XNWSISHMNMAORC-UHFFFAOYSA-N -1 3 240.303 1.246 10 30 BDEEHM N/C(=N\[O-])c1ccccc1OCc1cccnc1 ZINC000019509850 181180919 /nfs/dbraw/zinc/18/09/19/181180919.db2.gz DVCZQZOGZMKLHF-UHFFFAOYSA-N -1 3 243.266 1.755 10 30 BDEEHM N=C(N)NN=Cc1c(Cl)cc([O-])cc1Cl ZINC000065742895 181188207 /nfs/dbraw/zinc/18/82/07/181188207.db2.gz QRZKXEGHKZWKKZ-DXNYSGJVSA-N -1 3 247.085 1.516 10 30 in-vitro BDEEHM COC([O-])=C1N=CC(Br)=CC1=O ZINC000306317426 359596700 /nfs/dbraw/zinc/59/67/00/359596700.db2.gz CCVSNEGWBLJBHX-VOTSOKGWSA-N -1 3 232.033 1.292 10 30 BDEEHM COC(=O)c1ncc(Br)cc1[O-] ZINC000306317426 359596709 /nfs/dbraw/zinc/59/67/09/359596709.db2.gz CCVSNEGWBLJBHX-VOTSOKGWSA-N -1 3 232.033 1.292 10 30 BDEEHM N#C[C@@H]1CCC[C@H]1NC(=O)c1c([O-])cccc1O ZINC000220251253 384590085 /nfs/dbraw/zinc/59/00/85/384590085.db2.gz FVRDTOGTFJQLBW-DTWKUNHWSA-N -1 3 246.266 1.520 10 30 BDEEHM CCOC(=O)Cc1c(C#N)ccc(CC)c1[O-] ZINC000575386450 386948661 /nfs/dbraw/zinc/94/86/61/386948661.db2.gz ZMOSNEAXHRYVDA-UHFFFAOYSA-N -1 3 233.267 1.932 10 30 BDEEHM CCOC(=O)Cc1ccc([O-])c(CC)c1C#N ZINC000575386404 386949155 /nfs/dbraw/zinc/94/91/55/386949155.db2.gz RDXVCQQMMCFTCK-UHFFFAOYSA-N -1 3 233.267 1.932 10 30 BDEEHM C[S@@](=O)/N=C/c1ccc([O-])c(F)c1 ZINC000575457662 387030571 /nfs/dbraw/zinc/03/05/71/387030571.db2.gz GJYZLYFVGWABHU-ZQNFCJTASA-N -1 3 201.222 1.244 10 30 BDEEHM N#CCc1cc([O-])c(Br)cc1N ZINC000575715046 387428856 /nfs/dbraw/zinc/42/88/56/387428856.db2.gz YPDQZHSLLKUKCJ-UHFFFAOYSA-N -1 3 227.061 1.803 10 30 BDEEHM C[S@](=O)/N=C/c1cc(F)ccc1[O-] ZINC000575574550 387752772 /nfs/dbraw/zinc/75/27/72/387752772.db2.gz ZIKVIDCEHJITMA-KADSFNECSA-N -1 3 201.222 1.244 10 30 BDEEHM N#C[C@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1[O-] ZINC000227616934 388753981 /nfs/dbraw/zinc/75/39/81/388753981.db2.gz QHDYFTCLDRXDNK-LDYMZIIASA-N -1 3 246.266 1.520 10 30 BDEEHM C#CCNC1(C(=O)[O-])CCCCCCC1 ZINC000041731125 166186816 /nfs/dbraw/zinc/18/68/16/166186816.db2.gz PSVZCAVBLATQRF-UHFFFAOYSA-N -1 3 209.289 1.777 10 30 BDEEHM CC(C)(C)NC(=O)c1ccc(/C(N)=N/[O-])cc1 ZINC000036929637 166625093 /nfs/dbraw/zinc/62/50/93/166625093.db2.gz PYLPMXLBQRAIDK-UHFFFAOYSA-N -1 3 235.287 1.309 10 30 BDEEHM COCC(=O)Nc1ccc(/C(C)=N/[O-])cc1 ZINC000019510296 174058458 /nfs/dbraw/zinc/05/84/58/174058458.db2.gz IOSUQUFTPLMPQF-MDWZMJQESA-N -1 3 222.244 1.470 10 30 BDEEHM C#CCCNc1nc(C)cc(C)c1C(=O)[O-] ZINC000069791433 642913699 /nfs/dbraw/zinc/91/36/99/642913699.db2.gz IQZIQXFQHQIAQZ-UHFFFAOYSA-N -1 3 218.256 1.832 10 30 BDEEHM Cc1cc(=O)[n-]c(CN2CCC[C@H](C#N)C2)n1 ZINC000700507824 711995292 /nfs/dbraw/zinc/99/52/92/711995292.db2.gz SJFFZQQCHLYACS-SNVBAGLBSA-N -1 3 232.287 1.226 10 30 BDEEHM C[C@H](CN(C)Cc1cncc(C#N)c1)C(=O)[O-] ZINC000721596688 955189334 /nfs/dbraw/zinc/18/93/34/955189334.db2.gz CIKCJTKHTJXZBB-SECBINFHSA-N -1 3 233.271 1.106 10 30 BDEEHM C=C[C@H](NCc1cccc2c1OCC2)C(=O)[O-] ZINC000692944663 976552985 /nfs/dbraw/zinc/55/29/85/976552985.db2.gz WSGZQIMLJRFOOF-NSHDSACASA-N -1 3 233.267 1.350 10 30 BDEEHM C#CC[C@@H](COC)NCc1ccoc1C(=O)[O-] ZINC000716846013 977859452 /nfs/dbraw/zinc/85/94/52/977859452.db2.gz JTDRHOUOZUWVIX-JTQLQIEISA-N -1 3 237.255 1.106 10 30 BDEEHM COc1cccc(Br)c1/C(N)=N/[O-] ZINC000165041510 342871597 /nfs/dbraw/zinc/87/15/97/342871597.db2.gz ITWOUFVGIFHVRP-UHFFFAOYSA-N -1 3 245.076 1.552 10 30 BDEEHM COc1cc(Br)ccc1/C(N)=N/[O-] ZINC000166027832 344393757 /nfs/dbraw/zinc/39/37/57/344393757.db2.gz YSDHGIOLVUUXHO-UHFFFAOYSA-N -1 3 245.076 1.552 10 30 BDEEHM N#Cc1[n-]ccc(=O)c1OC(F)(F)F ZINC000238728559 345119283 /nfs/dbraw/zinc/11/92/83/345119283.db2.gz VTXVDUGKARDIKG-UHFFFAOYSA-N -1 3 204.107 1.557 10 30 BDEEHM C#CCON=c1[n-]c(OC)ncc1Cl ZINC000306733666 350903328 /nfs/dbraw/zinc/90/33/28/350903328.db2.gz TZRCJYRUBVLLEG-UHFFFAOYSA-N -1 3 213.624 1.115 10 30 BDEEHM C#CCON=c1nc(OC)[n-]cc1Cl ZINC000306733666 350903330 /nfs/dbraw/zinc/90/33/30/350903330.db2.gz TZRCJYRUBVLLEG-UHFFFAOYSA-N -1 3 213.624 1.115 10 30 BDEEHM C=CCSc1[n-]c(=NN)ncc1F ZINC000307196137 351596074 /nfs/dbraw/zinc/59/60/74/351596074.db2.gz NZDJWGROTGYDOL-UHFFFAOYSA-N -1 3 200.242 1.179 10 30 BDEEHM C=CCSc1nc(=NN)[n-]cc1F ZINC000307196137 351596075 /nfs/dbraw/zinc/59/60/75/351596075.db2.gz NZDJWGROTGYDOL-UHFFFAOYSA-N -1 3 200.242 1.179 10 30 BDEEHM C=CCc1c(C)nc(NC[C@@H]2CCCO2)[n-]c1=O ZINC000058824243 188049450 /nfs/dbraw/zinc/04/94/50/188049450.db2.gz FNURDHGFUGUWGG-JTQLQIEISA-N -1 3 249.314 1.398 10 30 BDEEHM N#C[C@@H]1CCC[C@H]1NC(=O)c1cccc([O-])c1 ZINC000061889209 181060160 /nfs/dbraw/zinc/06/01/60/181060160.db2.gz GYDJNNXXTFWECD-CMPLNLGQSA-N -1 3 230.267 1.814 10 30 BDEEHM N/C(=N\[O-])c1ccc(Sc2nc[nH]n2)cc1 ZINC000019866379 181181088 /nfs/dbraw/zinc/18/10/88/181181088.db2.gz CBWINIDMIWNMPU-UHFFFAOYSA-N -1 3 235.272 1.050 10 30 BDEEHM N/C(=N\[O-])c1cn(-c2ccc(Cl)cc2)nn1 ZINC000085345892 181181138 /nfs/dbraw/zinc/18/11/38/181181138.db2.gz VFYCLTYHFGJXPW-UHFFFAOYSA-N -1 3 237.650 1.015 10 30 BDEEHM N=C(N)NN=Cc1c(Cl)cc([O-])cc1Cl ZINC000065742896 181188415 /nfs/dbraw/zinc/18/84/15/181188415.db2.gz QRZKXEGHKZWKKZ-QLKAYGNNSA-N -1 3 247.085 1.516 10 30 in-vitro BDEEHM COc1ccc(/C=N/C[C@@H](C)O)c([O-])c1 ZINC000584624275 358292320 /nfs/dbraw/zinc/29/23/20/358292320.db2.gz QCVRNXRIGWWVST-LQGZHCLWSA-N -1 3 209.245 1.201 10 30 BDEEHM C=CCN(C)[C@H](C(=O)[O-])c1ccc(OC)nc1 ZINC000584645198 358330290 /nfs/dbraw/zinc/33/02/90/358330290.db2.gz XMLLZVIFQXBTED-NSHDSACASA-N -1 3 236.271 1.334 10 30 BDEEHM Cc1cc(Br)cc(/C=N/N)c1[O-] ZINC000306458873 360056336 /nfs/dbraw/zinc/05/63/36/360056336.db2.gz DCVCNHHKHNZWRI-NYYWCZLTSA-N -1 3 229.077 1.756 10 30 BDEEHM CC(C)(C)C#CCN1CC(CC(=O)[O-])C1 ZINC000300724161 360415256 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