smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c(-c2nc[nH]n2)cccc1[N+](=O)[O-] ZINC000150056695 342795981 /nfs/dbraw/zinc/79/59/81/342795981.db2.gz CMGVPTUXPJERNL-UHFFFAOYSA-N 0 1 220.188 1.389 10 5 BDBEMN CC(C)/N=c1\ccccn1C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000044408596 345054368 /nfs/dbraw/zinc/05/43/68/345054368.db2.gz CGFCLQNOPOFDPJ-GOKIVBARSA-N 0 1 249.270 1.103 10 5 BDBEMN CC(=O)c1cnc2[nH]ccc([N+](=O)[O-])c1-2 ZINC000095919873 346077586 /nfs/dbraw/zinc/07/75/86/346077586.db2.gz GNVIHAFEKBZUAR-UHFFFAOYSA-N 0 1 205.173 1.674 10 5 BDBEMN Cc1[nH+]ccn1-c1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000022170920 180229267 /nfs/dbraw/zinc/22/92/67/180229267.db2.gz URIFPZGWCLGGDI-UHFFFAOYSA-N 0 1 247.210 1.787 10 5 BDBEMN Nc1nc(=O)c2c[nH]c3ccccc3c-2n1 ZINC000026507489 357159332 /nfs/dbraw/zinc/15/93/32/357159332.db2.gz ANOJOFAXVHDRMS-UHFFFAOYSA-N 0 1 212.212 1.054 10 5 BDBEMN CC(C)[C@@H](N)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000584625012 358293550 /nfs/dbraw/zinc/29/35/50/358293550.db2.gz HOWRVPHBCGAMIV-SNVBAGLBSA-N 0 1 222.244 1.761 10 5 BDBEMN NCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000034979735 181355938 /nfs/dbraw/zinc/35/59/38/181355938.db2.gz FZDAJQSGTUOYIQ-UHFFFAOYSA-N 0 1 229.623 1.145 10 5 BDBEMN COC(=O)c1ccc(C)c([N+](=O)[O-])c1O ZINC000032221279 372162531 /nfs/dbraw/zinc/16/25/31/372162531.db2.gz QOZOFWURSWWUCR-UHFFFAOYSA-N 0 1 211.173 1.395 10 5 BDBEMN CCc1cccc2c(O)c([N+](=O)[O-])nnc12 ZINC000575601134 387361866 /nfs/dbraw/zinc/36/18/66/387361866.db2.gz JYVWGYMJZWMTAE-UHFFFAOYSA-N 0 1 219.200 1.806 10 5 BDBEMN Nc1cc(O)c(Br)c([N+](=O)[O-])c1 ZINC000575719920 387439348 /nfs/dbraw/zinc/43/93/48/387439348.db2.gz BHQGBJUOKLVGTD-UHFFFAOYSA-N 0 1 233.021 1.645 10 5 BDBEMN Nc1c(O)ccc([N+](=O)[O-])c1Br ZINC000575720814 387443305 /nfs/dbraw/zinc/44/33/05/387443305.db2.gz UOMXAAKBGNEEBG-UHFFFAOYSA-N 0 1 233.021 1.645 10 5 BDBEMN Nc1cc(C(F)(F)F)cc([N+](=O)[O-])c1O ZINC000166968250 346176555 /nfs/dbraw/zinc/17/65/55/346176555.db2.gz ABYSYFHURNUDRQ-UHFFFAOYSA-N 0 1 222.122 1.901 10 5 BDBEMN CC(C)OC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000139223756 361593661 /nfs/dbraw/zinc/59/36/61/361593661.db2.gz FIRGQGQNCPLQEB-UHFFFAOYSA-N 0 1 225.200 1.866 10 5 BDBEMN CCOC(=O)Cc1cc(O)ccc1[N+](=O)[O-] ZINC000260084928 385666465 /nfs/dbraw/zinc/66/64/65/385666465.db2.gz NSBYSKYKKPFFAX-UHFFFAOYSA-N 0 1 225.200 1.406 10 5 BDBEMN O=Cc1c(O)cc(OC(F)F)cc1[N+](=O)[O-] ZINC000575663411 387287121 /nfs/dbraw/zinc/28/71/21/387287121.db2.gz YSYZHGLIGQCRML-UHFFFAOYSA-N 0 1 233.126 1.714 10 5 BDBEMN Nc1cc([N+](=O)[O-])c(Br)cc1O ZINC000575720658 387442462 /nfs/dbraw/zinc/44/24/62/387442462.db2.gz OKMLNTJTQFZNLT-UHFFFAOYSA-N 0 1 233.021 1.645 10 5 BDBEMN Nc1c(O)c([N+](=O)[O-])ccc1OC(F)(F)F ZINC000575727472 387464124 /nfs/dbraw/zinc/46/41/24/387464124.db2.gz FVEWTYVEBQNMNE-UHFFFAOYSA-N 0 1 238.121 1.781 10 5 BDBEMN Nc1ccc(C(F)(F)F)c([N+](=O)[O-])c1O ZINC000575727847 387465788 /nfs/dbraw/zinc/46/57/88/387465788.db2.gz HEAMFIAQQFSSFY-UHFFFAOYSA-N 0 1 222.122 1.901 10 5 BDBEMN Nc1ccc([N+](=O)[O-])c(O)c1OC(F)(F)F ZINC000575729135 387470410 /nfs/dbraw/zinc/47/04/10/387470410.db2.gz VWUBVOOUQDOOLI-UHFFFAOYSA-N 0 1 238.121 1.781 10 5 BDBEMN Cc1cc(=O)n(-c2ccccc2[N+](=O)[O-])[nH]1 ZINC000101835301 168135558 /nfs/dbraw/zinc/13/55/58/168135558.db2.gz LXVPWFPCEPQDAQ-UHFFFAOYSA-N 0 1 219.200 1.707 10 5 BDBEMN N[C@H](Cc1ccc([N+](=O)[O-])cc1)c1ncccn1 ZINC000158470117 631895447 /nfs/dbraw/zinc/89/54/47/631895447.db2.gz GPONWZKTCIALSD-LLVKDONJSA-N 0 1 244.254 1.627 10 5 BDBEMN CN[C@H](C)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000054053212 635338484 /nfs/dbraw/zinc/33/84/84/635338484.db2.gz KTIZGPNSPGNQFH-SSDOTTSWSA-N 0 1 248.242 1.925 10 5 BDBEMN C[C@@H](O)[C@H](C)NCc1ccc([N+](=O)[O-])cc1F ZINC000342190131 636328480 /nfs/dbraw/zinc/32/84/80/636328480.db2.gz JVFPJNLEBHXHAX-JGVFFNPUSA-N 0 1 242.250 1.593 10 5 BDBEMN Cc1ccc2c(c1)n(O)c1ccc([O-])cc1[n+]2=O ZINC000377817454 370991080 /nfs/dbraw/zinc/99/10/80/370991080.db2.gz IUMSMWATCREOIS-UHFFFAOYSA-O 0 1 243.242 1.960 10 5 BDBEMN Nc1c2[nH]nc(Cl)c2ccc1[N+](=O)[O-] ZINC000089200519 387334602 /nfs/dbraw/zinc/33/46/02/387334602.db2.gz YBLSJFNDIPEARI-UHFFFAOYSA-N 0 1 212.596 1.707 10 5 BDBEMN Nc1ccc(O)c([N+](=O)[O-])c1C(F)(F)F ZINC000575728370 387465023 /nfs/dbraw/zinc/46/50/23/387465023.db2.gz NOSVFKXDALQQQB-UHFFFAOYSA-N 0 1 222.122 1.901 10 5 BDBEMN C[C@H](CC1CC1)NC(=O)c1n[nH]cc1[N+](=O)[O-] ZINC000157257520 388829706 /nfs/dbraw/zinc/82/97/06/388829706.db2.gz RPQJQAJLJKSUIT-ZCFIWIBFSA-N 0 1 238.247 1.236 10 5 BDBEMN O=[N+]([O-])c1ccccc1CCNC1COC1 ZINC000087195412 135111157 /nfs/dbraw/zinc/11/11/57/135111157.db2.gz UFDBNBKKVZBECT-UHFFFAOYSA-N 0 1 222.244 1.126 10 5 BDBEMN O=[N+]([O-])c1ccc(O)cc1OC(F)F ZINC000238719582 411318516 /nfs/dbraw/zinc/31/85/16/411318516.db2.gz ZBLJPYOKZIHDLM-UHFFFAOYSA-N 0 1 205.116 1.902 10 5 BDBEMN O=[N+]([O-])c1ccc(O)c(OC(F)F)c1 ZINC000238719689 411318652 /nfs/dbraw/zinc/31/86/52/411318652.db2.gz JGACMUFORAQOSU-UHFFFAOYSA-N 0 1 205.116 1.902 10 5 BDBEMN COc1ccc([N+](=O)[O-])cc1CN[C@H](C)CO ZINC000035604863 175201224 /nfs/dbraw/zinc/20/12/24/175201224.db2.gz JQIDZMGBXFIWSQ-MRVPVSSYSA-N 0 1 240.259 1.074 10 5 BDBEMN N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1ncccn1 ZINC000158470260 641636189 /nfs/dbraw/zinc/63/61/89/641636189.db2.gz GPONWZKTCIALSD-NSHDSACASA-N 0 1 244.254 1.627 10 5 BDBEMN C[C@@H]1CCN(Cc2c([N+](=O)[O-])ncn2C)C1 ZINC000408309002 344478172 /nfs/dbraw/zinc/47/81/72/344478172.db2.gz KQOPCZPCZUSHAF-MRVPVSSYSA-N 0 1 224.264 1.170 10 5 BDBEMN CCc1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)n1 ZINC000072236665 384841228 /nfs/dbraw/zinc/84/12/28/384841228.db2.gz IKJLLVVSOTVFJB-UHFFFAOYSA-N 0 1 232.243 1.866 10 5 BDBEMN CCc1nc(Cc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000072236665 384841234 /nfs/dbraw/zinc/84/12/34/384841234.db2.gz IKJLLVVSOTVFJB-UHFFFAOYSA-N 0 1 232.243 1.866 10 5 BDBEMN Nc1c(OC(F)F)ccc(O)c1[N+](=O)[O-] ZINC000575723701 387447710 /nfs/dbraw/zinc/44/77/10/387447710.db2.gz UEZZBTBSHOFYCT-UHFFFAOYSA-N 0 1 220.131 1.484 10 5 BDBEMN Cn1[nH]c2c(cnc3cc([N+](=O)[O-])ccc23)c1=O ZINC000053994956 387977055 /nfs/dbraw/zinc/97/70/55/387977055.db2.gz LTBWWEGPMHPYGD-UHFFFAOYSA-N 0 1 244.210 1.323 10 5 BDBEMN CCNCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000047864646 170131353 /nfs/dbraw/zinc/13/13/53/170131353.db2.gz CLYLBOXJYYVNKP-UHFFFAOYSA-N 0 1 248.242 1.754 10 5 BDBEMN [NH3+][C@H](CF)c1cc([O-])ccc1[N+](=O)[O-] ZINC000238684417 345109461 /nfs/dbraw/zinc/10/94/61/345109461.db2.gz UBEDCZTWOSGFPH-SSDOTTSWSA-N 0 1 200.169 1.270 10 5 BDBEMN CC(=O)c1cnc2[nH]cc([N+](=O)[O-])cc1-2 ZINC000095919875 346077535 /nfs/dbraw/zinc/07/75/35/346077535.db2.gz WEJRODUMUMRYPL-UHFFFAOYSA-N 0 1 205.173 1.674 10 5 BDBEMN C=CC(=O)Nc1c(O)cccc1[N+](=O)[O-] ZINC000232395933 352649461 /nfs/dbraw/zinc/64/94/61/352649461.db2.gz HNXBELWCEQUQTO-UHFFFAOYSA-N 0 1 208.173 1.425 10 5 BDBEMN NCc1nccc([N+](=O)[O-])c1OC(F)(F)F ZINC000381210159 374043864 /nfs/dbraw/zinc/04/38/64/374043864.db2.gz DRLKHHUKLPPJMW-UHFFFAOYSA-N 0 1 237.137 1.347 10 5 BDBEMN Nc1ccc(OC(F)F)c(O)c1[N+](=O)[O-] ZINC000575723827 384902014 /nfs/dbraw/zinc/90/20/14/384902014.db2.gz YXRGWZYKDDNACR-UHFFFAOYSA-N 0 1 220.131 1.484 10 5 BDBEMN Nc1cc(O)c([N+](=O)[O-])cc1OC(F)F ZINC000575723793 387447421 /nfs/dbraw/zinc/44/74/21/387447421.db2.gz XKFDHXPCUHIPSO-UHFFFAOYSA-N 0 1 220.131 1.484 10 5 BDBEMN Nc1ccc(OC(F)(F)F)c(O)c1[N+](=O)[O-] ZINC000575729363 387467886 /nfs/dbraw/zinc/46/78/86/387467886.db2.gz YQZXGFXWGBKDPH-UHFFFAOYSA-N 0 1 238.121 1.781 10 5 BDBEMN C[C@@H](NCc1ccc([N+](=O)[O-])cc1F)[C@H](C)O ZINC000342190132 636328743 /nfs/dbraw/zinc/32/87/43/636328743.db2.gz JVFPJNLEBHXHAX-SFYZADRCSA-N 0 1 242.250 1.593 10 5 BDBEMN C=CC(=O)Nc1ccc([N+](=O)[O-])cc1O ZINC000236586969 346253562 /nfs/dbraw/zinc/25/35/62/346253562.db2.gz FAKIICXCWODZPO-UHFFFAOYSA-N 0 1 208.173 1.425 10 5 BDBEMN C[S@](=O)Nc1cc(O)ccc1[N+](=O)[O-] ZINC000307411452 372118952 /nfs/dbraw/zinc/11/89/52/372118952.db2.gz GDUFDIPZNBTVNT-AWEZNQCLSA-N 0 1 216.218 1.006 10 5 BDBEMN Nc1ccc(Br)c([N+](=O)[O-])c1O ZINC000575720086 387441806 /nfs/dbraw/zinc/44/18/06/387441806.db2.gz FLCISMJGRNMOFM-UHFFFAOYSA-N 0 1 233.021 1.645 10 5 BDBEMN Nc1cc(O)c([N+](=O)[O-])cc1OC(F)(F)F ZINC000575727010 387463031 /nfs/dbraw/zinc/46/30/31/387463031.db2.gz AHPNQGPUHQXGKO-UHFFFAOYSA-N 0 1 238.121 1.781 10 5 BDBEMN CC[C@@H](NCC(N)=O)c1cccc([N+](=O)[O-])c1 ZINC000036721045 388257588 /nfs/dbraw/zinc/25/75/88/388257588.db2.gz GUIKMKYJDMGMNW-SNVBAGLBSA-N 0 1 237.259 1.121 10 5 BDBEMN N[C@H](CF)c1cc(F)ccc1[N+](=O)[O-] ZINC000238684202 345109284 /nfs/dbraw/zinc/10/92/84/345109284.db2.gz ASRQFXSDSJUHMT-SSDOTTSWSA-N 0 1 202.160 1.703 10 5 BDBEMN N[C@H](C[N+](=O)[O-])c1ccccc1Cl ZINC000113413583 345753359 /nfs/dbraw/zinc/75/33/59/345753359.db2.gz JHXJXWACADXFOC-MRVPVSSYSA-N 0 1 200.625 1.617 10 5 BDBEMN O=c1ccc([N+](=O)[O-])c(OC(F)(F)F)[nH]1 ZINC000238719574 384527510 /nfs/dbraw/zinc/52/75/10/384527510.db2.gz RIDIILZVFRNXID-UHFFFAOYSA-N 0 1 224.094 1.594 10 5 BDBEMN Cc1nc(Cc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000072236645 384840760 /nfs/dbraw/zinc/84/07/60/384840760.db2.gz BYNOFMXERFDJLA-UHFFFAOYSA-N 0 1 218.216 1.612 10 5 BDBEMN Cc1nnc(Cc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000072236645 384840766 /nfs/dbraw/zinc/84/07/66/384840766.db2.gz BYNOFMXERFDJLA-UHFFFAOYSA-N 0 1 218.216 1.612 10 5 BDBEMN Nc1c(O)c([N+](=O)[O-])ccc1C(F)(F)F ZINC000575727938 384919118 /nfs/dbraw/zinc/91/91/18/384919118.db2.gz LRWGVOJWJXFSMR-UHFFFAOYSA-N 0 1 222.122 1.901 10 5 BDBEMN COC(=O)Cc1c(O)ccc(Cl)c1[N+](=O)[O-] ZINC000575712611 387416662 /nfs/dbraw/zinc/41/66/62/387416662.db2.gz MYMZABYMFJKNIG-UHFFFAOYSA-N 0 1 245.618 1.669 10 5 BDBEMN Nc1cc([N+](=O)[O-])c(O)cc1OC(F)(F)F ZINC000575728443 387465393 /nfs/dbraw/zinc/46/53/93/387465393.db2.gz PEQIJTGOAIAOEL-UHFFFAOYSA-N 0 1 238.121 1.781 10 5 BDBEMN Cc1cc(NC(=O)CN)c([N+](=O)[O-])cc1C ZINC000047865795 178129906 /nfs/dbraw/zinc/12/99/06/178129906.db2.gz WMJBEVCVRNJIPA-UHFFFAOYSA-N 0 1 223.232 1.109 10 5 BDBEMN COc1cc(CN(C)C)ccc1[N+](=O)[O-] ZINC000117648605 343011027 /nfs/dbraw/zinc/01/10/27/343011027.db2.gz OIINFIJOJMDSJR-UHFFFAOYSA-N 0 1 210.233 1.665 10 5 BDBEMN CNc1ncnc(Nc2ccncc2)c1[N+](=O)[O-] ZINC000040586295 187263895 /nfs/dbraw/zinc/26/38/95/187263895.db2.gz KUJQDMNVELSZLX-UHFFFAOYSA-N 0 1 246.230 1.565 10 5 BDBEMN CCOC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000044200565 344981897 /nfs/dbraw/zinc/98/18/97/344981897.db2.gz JKWKMZCUNAMHFI-UHFFFAOYSA-N 0 1 211.173 1.477 10 5 BDBEMN O=Cc1cc(O)c(OC(F)F)cc1[N+](=O)[O-] ZINC000575663305 387285345 /nfs/dbraw/zinc/28/53/45/387285345.db2.gz WEVYWHFQLBSFOT-UHFFFAOYSA-N 0 1 233.126 1.714 10 5 BDBEMN COC(=O)Cc1cc(F)c(O)cc1[N+](=O)[O-] ZINC000575714762 387428877 /nfs/dbraw/zinc/42/88/77/387428877.db2.gz YHVYBRMGKHGUNX-UHFFFAOYSA-N 0 1 229.163 1.155 10 5 BDBEMN CCOC(=O)C(Cc1ccc(C)cc1)[N+](=O)[O-] ZINC000196569455 347937377 /nfs/dbraw/zinc/93/73/77/347937377.db2.gz ZNFHZIOYNIVGJA-NSHDSACASA-N 0 1 237.255 1.746 10 5 BDBEMN Nc1nc2c(cc(O)cc2[N+](=O)[O-])s1 ZINC000044713343 352385088 /nfs/dbraw/zinc/38/50/88/352385088.db2.gz OJKDDQPAPGEHSP-UHFFFAOYSA-N 0 1 211.202 1.492 10 5 BDBEMN C[C@@H]1[C@@H](C)CCN1Cc1c([N+](=O)[O-])ncn1C ZINC000408348122 386166807 /nfs/dbraw/zinc/16/68/07/386166807.db2.gz ZCZTWFAOBRZSSA-DTWKUNHWSA-N 0 1 238.291 1.559 10 5 BDBEMN O=Cc1cc(O)cc([N+](=O)[O-])c1Br ZINC000575692101 387378648 /nfs/dbraw/zinc/37/86/48/387378648.db2.gz UECMAVAXNBIVMG-UHFFFAOYSA-N 0 1 246.016 1.875 10 5 BDBEMN Nc1cc([N+](=O)[O-])c(O)cc1C(F)(F)F ZINC000575727134 387461698 /nfs/dbraw/zinc/46/16/98/387461698.db2.gz BEMXOCWGBQLCLZ-UHFFFAOYSA-N 0 1 222.122 1.901 10 5 BDBEMN Nc1cc([N+](=O)[O-])c(O)cc1OC(F)F ZINC000575722716 387446699 /nfs/dbraw/zinc/44/66/99/387446699.db2.gz DWWJKCIHFOJDFV-UHFFFAOYSA-N 0 1 220.131 1.484 10 5 BDBEMN Nc1cc([N+](=O)[O-])cc(O)c1C(F)(F)F ZINC000575727416 387462370 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