smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(c2cc(N)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000045891175 273666351 /nfs/dbraw/zinc/66/63/51/273666351.db2.gz ZEOYMBGZXZVKFA-UHFFFAOYSA-N 0 1 284.747 1.972 40 5 CDBBMN CN1CCN(c2nc3cc4ccccc4cc3c(=O)[nH]2)CC1 ZINC000004962668 277113973 /nfs/dbraw/zinc/11/39/73/277113973.db2.gz BPQZLNHAQODGAW-UHFFFAOYSA-N 0 1 294.358 1.828 40 5 CDBBMN NC(=O)N1CCCN(CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000079350301 374795159 /nfs/dbraw/zinc/79/51/59/374795159.db2.gz RURBPYFACCDUBD-UHFFFAOYSA-N 0 1 292.339 1.224 40 5 CDBBMN O=c1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]o1 ZINC000071976602 285081310 /nfs/dbraw/zinc/08/13/10/285081310.db2.gz XEBNMFGECLNMMX-UHFFFAOYSA-N 0 1 251.154 1.864 40 5 CDBBMN Cc1ccc(N[C@]2(C)CS(=O)(=O)CC2[N+](=O)[O-])cc1 ZINC000005337576 170087232 /nfs/dbraw/zinc/08/72/32/170087232.db2.gz NCFNSTCXMUWFPM-NWDGAFQWSA-N 0 1 284.337 1.239 40 5 CDBBMN CCCN1C(=O)N/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O ZINC000409238916 360202388 /nfs/dbraw/zinc/20/23/88/360202388.db2.gz OJKRVZPOJFHDPQ-JXMROGBWSA-N 0 1 291.263 1.603 40 5 CDBBMN O=C(OCCc1ccc(F)cc1)[C@@H]1CC1[N+](=O)[O-] ZINC000078986210 374368732 /nfs/dbraw/zinc/36/87/32/374368732.db2.gz UMKZTGPGFSWLQT-GHMZBOCLSA-N 0 1 253.229 1.577 40 5 CDBBMN C[N@@H+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1Cl ZINC000225441995 392969358 /nfs/dbraw/zinc/96/93/58/392969358.db2.gz ZJDNEONJRLYRMQ-UHFFFAOYSA-N 0 1 258.661 1.765 40 5 CDBBMN COC[C@H](C)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1 ZINC000080857143 374482702 /nfs/dbraw/zinc/48/27/02/374482702.db2.gz JYJJEWHPZSXWQL-ZDUSSCGKSA-N 0 1 293.367 1.747 40 5 CDBBMN CC[C@@H](CO)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000075958947 366937524 /nfs/dbraw/zinc/93/75/24/366937524.db2.gz UMCNOAITOMMHMR-AWEZNQCLSA-N 0 1 293.367 1.483 40 5 CDBBMN CC(=O)OCC([C@@H](OC(C)=O)c1ccccc1)[N+](=O)[O-] ZINC000005166156 527116985 /nfs/dbraw/zinc/11/69/85/527116985.db2.gz AYBALPYBYZFKDS-STQMWFEESA-N 0 1 281.264 1.499 40 5 CDBBMN O=C(OCCc1ccc(F)cc1)[C@H]1CC1[N+](=O)[O-] ZINC000078986216 374748669 /nfs/dbraw/zinc/74/86/69/374748669.db2.gz UMKZTGPGFSWLQT-WDEREUQCSA-N 0 1 253.229 1.577 40 5 CDBBMN O=[N+]([O-])c1nccn1CCCCCCN1CCOCC1 ZINC000013207549 369133858 /nfs/dbraw/zinc/13/38/58/369133858.db2.gz TVYINGBJVCTMMA-UHFFFAOYSA-N 0 1 282.344 1.684 40 5 CDBBMN O=C1NC(=O)/C(=C\c2cc([N+](=O)[O-])ccc2Cl)N1 ZINC000038205419 342096655 /nfs/dbraw/zinc/09/66/55/342096655.db2.gz FZPQKUVQPLLUMY-XBXARRHUSA-N 0 1 267.628 1.429 40 5 CDBBMN O=C([O-])[C@@H]1CCC[N@H+]1Cc1ccc([N+](=O)[O-])cc1 ZINC000003748138 375789454 /nfs/dbraw/zinc/78/94/54/375789454.db2.gz ZIYBPDLTFLTPFX-NSHDSACASA-N 0 1 250.254 1.644 40 5 CDBBMN Cc1ccc(N[C@@]2(C)CS(=O)(=O)CC2[N+](=O)[O-])cc1 ZINC000005337608 292162055 /nfs/dbraw/zinc/16/20/55/292162055.db2.gz NCFNSTCXMUWFPM-RYUDHWBXSA-N 0 1 284.337 1.239 40 5 CDBBMN O=C1NC(=O)/C(=C/C=C/c2cccc([N+](=O)[O-])c2)N1 ZINC000005569003 284856600 /nfs/dbraw/zinc/85/66/00/284856600.db2.gz VGTHHLOWEWIINO-QXYPORFMSA-N 0 1 259.221 1.331 40 5 CDBBMN COC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(C)n1 ZINC000070462411 374663852 /nfs/dbraw/zinc/66/38/52/374663852.db2.gz UKZWLGCFYFCNKP-UHFFFAOYSA-N 0 1 294.292 1.959 40 5 CDBBMN COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)n[nH]1 ZINC000070462411 374663858 /nfs/dbraw/zinc/66/38/58/374663858.db2.gz UKZWLGCFYFCNKP-UHFFFAOYSA-N 0 1 294.292 1.959 40 5 CDBBMN Cc1nc(Sc2ccc([N+](=O)[O-])cc2C=O)n[nH]1 ZINC000005955501 170162399 /nfs/dbraw/zinc/16/23/99/170162399.db2.gz JRQAFWFKYILTSU-UHFFFAOYSA-N 0 1 264.266 1.985 40 5 CDBBMN Cc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2C=O)n1 ZINC000005955501 170162401 /nfs/dbraw/zinc/16/24/01/170162401.db2.gz JRQAFWFKYILTSU-UHFFFAOYSA-N 0 1 264.266 1.985 40 5 CDBBMN NCC(=O)Nc1cccc2nc3ccccc3nc21 ZINC000085390711 274944404 /nfs/dbraw/zinc/94/44/04/274944404.db2.gz PTABYGPVDGBUQQ-UHFFFAOYSA-N 0 1 252.277 1.680 40 5 CDBBMN Cc1ccc2[nH]c3nc4n[nH]c(=S)n4nc3c2c1 ZINC000005602580 281037796 /nfs/dbraw/zinc/03/77/96/281037796.db2.gz PRUOUYBWISMUNV-UHFFFAOYSA-N 0 1 256.294 1.751 40 5 CDBBMN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCNCC1 ZINC000032048705 375868693 /nfs/dbraw/zinc/86/86/93/375868693.db2.gz CQRVKNOINFRLEU-UHFFFAOYSA-N 0 1 269.688 1.294 40 5 CDBBMN COc1cc(/C=C2\SC(=N)NC2=O)cc([N+](=O)[O-])c1O ZINC000033908212 359752531 /nfs/dbraw/zinc/75/25/31/359752531.db2.gz ATLBYVIPVJMCPD-YWEYNIOJSA-N 0 1 295.276 1.448 40 5 CDBBMN O=[N+]([O-])c1ccc(-c2n[nH]c(Cn3cccn3)n2)cc1 ZINC000040175897 174201810 /nfs/dbraw/zinc/20/18/10/174201810.db2.gz BHZQSNUBWZFQDB-UHFFFAOYSA-N 0 1 270.252 1.625 40 5 CDBBMN CCN1CCN(c2cc(N)c(C)cc2[N+](=O)[O-])CC1 ZINC000226262375 273666172 /nfs/dbraw/zinc/66/61/72/273666172.db2.gz OKSNWXUJCDZAFU-UHFFFAOYSA-N 0 1 264.329 1.627 40 5 CDBBMN O=[N+]([O-])c1n[nH]c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21 ZINC000097965981 285190098 /nfs/dbraw/zinc/19/00/98/285190098.db2.gz KAFWZMLMUCOBRD-UHFFFAOYSA-N 0 1 253.130 1.288 40 5 CDBBMN C=CN1CC[C@@H](C(=O)c2ccccc2[N+](=O)[O-])C1=O ZINC001772715325 1159457043 /nfs/dbraw/zinc/45/70/43/1159457043.db2.gz WXBKQSRXPWOZDF-JTQLQIEISA-N 0 1 260.249 1.770 40 5 CDBBMN CC(C)[C@@H]([NH3+])c1nc(-c2ccc([O-])c([N+](=O)[O-])c2)n[nH]1 ZINC000095534797 185008044 /nfs/dbraw/zinc/00/80/44/185008044.db2.gz KZLNAZACYHUILI-SNVBAGLBSA-N 0 1 277.284 1.741 40 5 CDBBMN C[C@H]1CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCN1 ZINC000071978912 176307641 /nfs/dbraw/zinc/30/76/41/176307641.db2.gz GIOHDUNRNKYHHW-QMMMGPOBSA-N 0 1 283.715 1.682 40 5 CDBBMN O=c1c(Br)n[nH]c2ccc([N+](=O)[O-])cc12 ZINC000082229757 374596838 /nfs/dbraw/zinc/59/68/38/374596838.db2.gz FZAWVXRCRLFYFJ-UHFFFAOYSA-N 0 1 270.042 1.594 40 5 CDBBMN NCC(=O)Nc1ccc(Br)cc1[N+](=O)[O-] ZINC000008569610 391959290 /nfs/dbraw/zinc/95/92/90/391959290.db2.gz AVGRFTRNOALGCI-UHFFFAOYSA-N 0 1 274.074 1.255 40 5 CDBBMN C=CN1CC[C@H](C(=O)c2ccccc2[N+](=O)[O-])C1=O ZINC001772715326 1159456883 /nfs/dbraw/zinc/45/68/83/1159456883.db2.gz 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/nfs/dbraw/zinc/10/33/51/170103351.db2.gz UEBWOKUSTFIFOC-UHFFFAOYSA-N 0 1 288.311 1.820 40 5 CDBBMN Cc1n[nH]c(Sc2ccc(C(N)=O)cc2[N+](=O)[O-])n1 ZINC000070462358 374663383 /nfs/dbraw/zinc/66/33/83/374663383.db2.gz ZOTZLHXYTWFMES-UHFFFAOYSA-N 0 1 279.281 1.271 40 5 CDBBMN Cc1nc(Sc2ccc(C(N)=O)cc2[N+](=O)[O-])n[nH]1 ZINC000070462358 374663391 /nfs/dbraw/zinc/66/33/91/374663391.db2.gz ZOTZLHXYTWFMES-UHFFFAOYSA-N 0 1 279.281 1.271 40 5 CDBBMN CCOC(=O)c1n[nH]c(COc2ccccc2[N+](=O)[O-])n1 ZINC000085385929 179046341 /nfs/dbraw/zinc/04/63/41/179046341.db2.gz UGBVIBXTTCFHEY-UHFFFAOYSA-N 0 1 292.251 1.469 40 5 CDBBMN O=C(CSc1nc[nH]n1)Nc1ccc([N+](=O)[O-])cc1O ZINC000409412315 360221982 /nfs/dbraw/zinc/22/19/82/360221982.db2.gz ILTNIUASEQRGNS-UHFFFAOYSA-N 0 1 295.280 1.149 40 5 CDBBMN O=[N+]([O-])c1cccc(-c2n[nH]c(Cn3cccn3)n2)c1 ZINC000040176251 174201683 /nfs/dbraw/zinc/20/16/83/174201683.db2.gz MBZQVPSVXYKGPS-UHFFFAOYSA-N 0 1 270.252 1.625 40 5 CDBBMN O=[N+]([O-])c1[n-]c(-[n+]2ccccc2)nc1Br ZINC000001562917 369143848 /nfs/dbraw/zinc/14/38/48/369143848.db2.gz UUMKFSDLLLDXLH-UHFFFAOYSA-N 0 1 270.066 1.357 40 5 CDBBMN CCc1nc(N)nc(N)c1-c1ccc([N+](=O)[O-])cc1 ZINC000001588895 391048488 /nfs/dbraw/zinc/04/84/88/391048488.db2.gz MABNISKVRMEKMS-UHFFFAOYSA-N 0 1 259.269 1.779 40 5 CDBBMN CCN1CCN(c2ccc([N+](=O)[O-])cc2N)CC1 ZINC000052840082 535748511 /nfs/dbraw/zinc/74/85/11/535748511.db2.gz YPPYKKVXBCPRAX-UHFFFAOYSA-N 0 1 250.302 1.319 40 5 CDBBMN O=C1NC(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)N1 ZINC000033401009 359723434 /nfs/dbraw/zinc/72/34/34/359723434.db2.gz BNTIEQLGTBEYMO-XVNBXDOJSA-N 0 1 267.628 1.429 40 5 CDBBMN Cc1cn(Cc2ccccc2)c(=O)c([N+](=O)[O-])c1O ZINC000225738515 375193779 /nfs/dbraw/zinc/19/37/79/375193779.db2.gz OGZDJHHISXQGNN-UHFFFAOYSA-N 0 1 260.249 1.819 40 5 CDBBMN CC(=O)OCC([C@H](OC(C)=O)c1ccccc1)[N+](=O)[O-] ZINC000005166152 527116702 /nfs/dbraw/zinc/11/67/02/527116702.db2.gz AYBALPYBYZFKDS-QWHCGFSZSA-N 0 1 281.264 1.499 40 5 CDBBMN CC(C)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000045726795 348739997 /nfs/dbraw/zinc/73/99/97/348739997.db2.gz DYEVTGKLDGTXHC-UHFFFAOYSA-N 0 1 250.302 1.520 40 5 CDBBMN CCOC(=O)C1(NC(=O)[C@H]2CC2[N+](=O)[O-])CCCCC1 ZINC000046265683 175395104 /nfs/dbraw/zinc/39/51/04/175395104.db2.gz IBMODIZCNCQIDJ-UWVGGRQHSA-N 0 1 284.312 1.034 40 5 CDBBMN O=C(OCCc1ccc(F)cc1)[C@H]1CC1[N+](=O)[O-] ZINC000078986206 374368480 /nfs/dbraw/zinc/36/84/80/374368480.db2.gz UMKZTGPGFSWLQT-QWRGUYRKSA-N 0 1 253.229 1.577 40 5 CDBBMN O=C(OCCc1ccc(F)cc1)[C@@H]1CC1[N+](=O)[O-] ZINC000078986203 374369131 /nfs/dbraw/zinc/36/91/31/374369131.db2.gz UMKZTGPGFSWLQT-MNOVXSKESA-N 0 1 253.229 1.577 40 5 CDBBMN Cc1nc(NN)nc(N(C)c2ccccc2)c1[N+](=O)[O-] ZINC000004714173 170004096 /nfs/dbraw/zinc/00/40/96/170004096.db2.gz ZYXHQLRYMNWLRH-UHFFFAOYSA-N 0 1 274.284 1.747 40 5 CDBBMN O=[N+]([O-])c1ccc(N2CC[C@@H](CN3CCOCC3)C2)cc1 ZINC000078405061 285128376 /nfs/dbraw/zinc/12/83/76/285128376.db2.gz CQLFBFFUMWZZPH-ZDUSSCGKSA-N 0 1 291.351 1.753 40 5 CDBBMN N=C(Nc1ncccc1[N+](=O)[O-])N1CCC(CO)CC1 ZINC000225246333 373763382 /nfs/dbraw/zinc/76/33/82/373763382.db2.gz VKDYZNSMFRJWTA-UHFFFAOYSA-N 0 1 279.300 1.041 40 5 CDBBMN CCc1nc(N)nc(N)c1-c1ccc(OC)c([N+](=O)[O-])c1 ZINC000001588898 169720039 /nfs/dbraw/zinc/72/00/39/169720039.db2.gz ATKMTZQADBPXRV-UHFFFAOYSA-N 0 1 289.295 1.787 40 5 CDBBMN CN1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000004859549 359675008 /nfs/dbraw/zinc/67/50/08/359675008.db2.gz XQXPZDHKPOYYQF-UHFFFAOYSA-N 0 1 280.284 1.645 40 5 CDBBMN O=[N+]([O-])c1ccccc1N1CC[C@H](CN2CCOCC2)C1 ZINC000078404174 177338532 /nfs/dbraw/zinc/33/85/32/177338532.db2.gz XUXAQUOFMIDYMB-CYBMUJFWSA-N 0 1 291.351 1.753 40 5 CDBBMN CCc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2C(N)=O)n1 ZINC000070462402 374663212 /nfs/dbraw/zinc/66/32/12/374663212.db2.gz MIXDHQOYNPWQMH-UHFFFAOYSA-N 0 1 293.308 1.525 40 5 CDBBMN CCc1nc(Sc2ccc([N+](=O)[O-])cc2C(N)=O)n[nH]1 ZINC000070462402 374663217 /nfs/dbraw/zinc/66/32/17/374663217.db2.gz MIXDHQOYNPWQMH-UHFFFAOYSA-N 0 1 293.308 1.525 40 5 CDBBMN C[C@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CCN1 ZINC000067799238 358560295 /nfs/dbraw/zinc/56/02/95/358560295.db2.gz GDLFHXXLAOQHDT-QMMMGPOBSA-N 0 1 283.715 1.682 40 5 CDBBMN CC(C)[C@H]([NH3+])c1nc(-c2ccc([O-])c([N+](=O)[O-])c2)n[nH]1 ZINC000095534796 185008771 /nfs/dbraw/zinc/00/87/71/185008771.db2.gz KZLNAZACYHUILI-JTQLQIEISA-N 0 1 277.284 1.741 40 5 CDBBMN COc1cc([N+](=O)[O-])cc(C=C2SC(=O)NC2=O)c1O ZINC000214302671 349647102 /nfs/dbraw/zinc/64/71/02/349647102.db2.gz NPXGNSKYOPJSER-FPYGCLRLSA-N 0 1 296.260 1.633 40 5 CDBBMN O=C1NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2Cl)N1 ZINC000005670844 296356060 /nfs/dbraw/zinc/35/60/60/296356060.db2.gz FZPQKUVQPLLUMY-YWEYNIOJSA-N 0 1 267.628 1.429 40 5 CDBBMN NCC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000008569609 391959367 /nfs/dbraw/zinc/95/93/67/391959367.db2.gz SOWKEQWJSBZMFB-UHFFFAOYSA-N 0 1 274.074 1.255 40 5 CDBBMN CC(C)[C@@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000034426357 392014196 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