smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(Sc2ccc(Cl)cc2)ccc1[N+](=O)[O-] ZINC000013275004 181841020 /nfs/dbraw/zinc/84/10/20/181841020.db2.gz QIDVMNUHAQPBDX-UHFFFAOYSA-N -1 0 309.730 4.098 20 5 DIBDRM O=[N+]([O-])c1ccc(/C=C/c2cc(Cl)c([O-])cc2Cl)nc1 ZINC000436772361 338286828 /nfs/dbraw/zinc/28/68/28/338286828.db2.gz LBEOCDGXAUHAOM-OWOJBTEDSA-N -1 0 311.124 4.173 20 5 DIBDRM O=[N+]([O-])c1ccc(/C=C\c2cc(Cl)c([O-])cc2Cl)nc1 ZINC000436772362 338286842 /nfs/dbraw/zinc/28/68/42/338286842.db2.gz LBEOCDGXAUHAOM-UPHRSURJSA-N -1 0 311.124 4.173 20 5 DIBDRM Cc1ccc2nc(/C=C\c3ccc([N+](=O)[O-])c([O-])c3)ccc2c1 ZINC000498306443 339330325 /nfs/dbraw/zinc/33/03/25/339330325.db2.gz PTEGVJDCCQGHCV-UTCJRWHESA-N -1 0 306.321 4.327 20 5 DIBDRM CC(C)[C@@H](Nc1ccc([N+](=O)[O-])c(C(=O)[O-])c1)c1ccccc1 ZINC000552146700 341373554 /nfs/dbraw/zinc/37/35/54/341373554.db2.gz WFHVVYBDQNDIIW-MRXNPFEDSA-N -1 0 314.341 4.102 20 5 DIBDRM O=[N+]([O-])c1cc(Nc2cccc(F)c2C(F)(F)F)ccc1[O-] ZINC001210397721 1036681016 /nfs/dbraw/zinc/68/10/16/1036681016.db2.gz FRPNOHAZTXVAJC-UHFFFAOYSA-N -1 0 316.210 4.202 20 5 DIBDRM CCc1ccc(N(Cc2cc([O-])ccc2[N+](=O)[O-])C(C)C)cc1 ZINC001170858325 1042101386 /nfs/dbraw/zinc/10/13/86/1042101386.db2.gz AVISKUXIEZHNGP-UHFFFAOYSA-N -1 0 314.385 4.278 20 5 DIBDRM O=[N+]([O-])c1cc(/C=C(/Cl)c2nc3ccccc3o2)ccc1[O-] ZINC000213717682 1044210349 /nfs/dbraw/zinc/21/03/49/1044210349.db2.gz RNBKOMZVGDIYQH-JXMROGBWSA-N -1 0 316.700 4.179 20 5 DIBDRM CCCC[C@H](CC)C(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001152448680 1047612443 /nfs/dbraw/zinc/61/24/43/1047612443.db2.gz HBMWUUWNXIPKLQ-VIFPVBQESA-N -1 0 314.769 4.109 20 5 DIBDRM O=C([O-])c1cccc(/C=C\c2ccc3cccc([N+](=O)[O-])c3n2)c1 ZINC000478378537 1047783791 /nfs/dbraw/zinc/78/37/91/1047783791.db2.gz NSMJTKPDLGKVRU-CLFYSBASSA-N -1 0 320.304 4.012 20 5 DIBDRM C[C@H](c1ccccc1)N(Cc1cc([O-])ccc1[N+](=O)[O-])C1CC1 ZINC000339028534 1049451631 /nfs/dbraw/zinc/45/16/31/1049451631.db2.gz LAXPWIBCZXIBGX-CYBMUJFWSA-N -1 0 312.369 4.026 20 5 DIBDRM O=C([O-])c1sccc1-c1ccc2ccc3cccnc3c2n1 ZINC001205377921 1049454305 /nfs/dbraw/zinc/45/43/05/1049454305.db2.gz JJAPEQXWWIWZCJ-UHFFFAOYSA-N -1 0 306.346 4.210 20 5 DIBDRM O=C([O-])c1cc(-c2cnc3c(ccc4cccnc43)c2)cs1 ZINC001206291641 1049703172 /nfs/dbraw/zinc/70/31/72/1049703172.db2.gz WADRDPQRQXUBBU-UHFFFAOYSA-N -1 0 306.346 4.210 20 5 DIBDRM Cc1c(Nc2ccc([O-])c([N+](=O)[O-])c2)cccc1C(F)(F)F ZINC001210395452 1050230140 /nfs/dbraw/zinc/23/01/40/1050230140.db2.gz WUGLFRLPICQGOZ-UHFFFAOYSA-N -1 0 312.247 4.371 20 5 DIBDRM CCOc1ccc(Nc2ccc([O-])c([N+](=O)[O-])c2)cc1Cl ZINC001210399143 1050233066 /nfs/dbraw/zinc/23/30/66/1050233066.db2.gz RSTHFGSTSQTCKF-UHFFFAOYSA-N -1 0 308.721 4.096 20 5 DIBDRM O=[N+]([O-])c1cc(Nc2ccc(N3CCCCC3)cc2)ccc1[O-] ZINC001210400118 1050233672 /nfs/dbraw/zinc/23/36/72/1050233672.db2.gz BDAFURGDKQOOCB-UHFFFAOYSA-N -1 0 313.357 4.034 20 5 DIBDRM COc1cccc2c(Nc3ccc([O-])c([N+](=O)[O-])c3)cccc12 ZINC001210399896 1050234900 /nfs/dbraw/zinc/23/49/00/1050234900.db2.gz YURXYJMVXYCOKQ-UHFFFAOYSA-N -1 0 310.309 4.206 20 5 DIBDRM CCC[C@@H](Oc1cccc([O-])c1[N+](=O)[O-])c1ccc(OC)cc1 ZINC001225626837 1052809649 /nfs/dbraw/zinc/80/96/49/1052809649.db2.gz WODMFUKBVHCNMR-OAHLLOKOSA-N -1 0 317.341 4.229 20 5 DIBDRM CC[C@@H](Oc1cccc([O-])c1[N+](=O)[O-])c1cccc(F)c1C ZINC001225620796 1052809737 /nfs/dbraw/zinc/80/97/37/1052809737.db2.gz VSUVDADWFKVSGI-CQSZACIVSA-N -1 0 305.305 4.278 20 5 DIBDRM C[C@H]1CCC[C@H]1Oc1ccc2c(c1)oc1cc(O)ccc1c2=O ZINC001229518121 1053342401 /nfs/dbraw/zinc/34/24/01/1053342401.db2.gz RHUBMICBJBXVKQ-MEDUHNTESA-N -1 0 310.349 4.219 20 5 DIBDRM Cc1cc(=O)c([N+](=O)[O-])c(O[C@@H](C)c2ccc3ccccc3c2)[n-]1 ZINC001231259187 1053714559 /nfs/dbraw/zinc/71/45/59/1053714559.db2.gz GVRQZPVAZMFOAF-LBPRGKRZSA-N -1 0 324.336 4.297 20 5 DIBDRM C[C@H](Oc1cc(N2CCCCC2)ccc1[N+](=O)[O-])C1=CC=C[CH]1 ZINC001234367141 1054509273 /nfs/dbraw/zinc/50/92/73/1054509273.db2.gz FTHGIPOJUAZSNB-AWEZNQCLSA-N -1 0 313.377 4.053 20 5 DIBDRM C[C@@H]1C[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2[O-])CC(C)(C)C1 ZINC001447270567 1054559413 /nfs/dbraw/zinc/55/94/13/1054559413.db2.gz SFCYZJIORNYHRM-VXGBXAGGSA-N -1 0 320.389 4.091 20 5 DIBDRM C/C(=C\C1CCC(C)CC1)C(=O)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC001447270885 1054559464 /nfs/dbraw/zinc/55/94/64/1054559464.db2.gz WJNRGJDSSIRNDO-FMIVXFBMSA-N -1 0 318.373 4.012 20 5 DIBDRM O=C([O-])Cc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1 ZINC001240972071 1056793062 /nfs/dbraw/zinc/79/30/62/1056793062.db2.gz NXGGFKDAZDXEQA-UHFFFAOYSA-N -1 0 314.344 4.077 20 5 DIBDRM O=C([O-])c1ccc(-c2cc3cccnc3c3ncccc23)cc1F ZINC001241186676 1056950956 /nfs/dbraw/zinc/95/09/56/1056950956.db2.gz VACAVAZPPRHPEV-UHFFFAOYSA-N -1 0 318.307 4.287 20 5 DIBDRM O=C([O-])c1cc(-c2cc3cccnc3c3ncccc23)ccc1F ZINC001241246621 1056978673 /nfs/dbraw/zinc/97/86/73/1056978673.db2.gz YTOFNJSVJQWMQV-UHFFFAOYSA-N -1 0 318.307 4.287 20 5 DIBDRM O=C([O-])c1cccc(-c2cnc3c(ccc4cccnc43)c2)c1 ZINC001241360326 1057027303 /nfs/dbraw/zinc/02/73/03/1057027303.db2.gz ITFSMVDZXYUMSZ-UHFFFAOYSA-N -1 0 300.317 4.148 20 5 DIBDRM O=C([O-])c1cc(F)cc(-c2ccnc3c2ccc2cccnc23)c1 ZINC001241836812 1057183259 /nfs/dbraw/zinc/18/32/59/1057183259.db2.gz FGYLCORJUOOLMQ-UHFFFAOYSA-N -1 0 318.307 4.287 20 5 DIBDRM Cc1cc(-c2cnc3c(ccc4cccnc43)c2)ccc1C(=O)[O-] ZINC001243215834 1057607429 /nfs/dbraw/zinc/60/74/29/1057607429.db2.gz YXWTXHSDHDIIPO-UHFFFAOYSA-N -1 0 314.344 4.457 20 5 DIBDRM Cc1ccc([C@@H](C)N(C)Cc2cc([O-])ccc2[N+](=O)[O-])c(C)c1 ZINC001559496736 1059279714 /nfs/dbraw/zinc/27/97/14/1059279714.db2.gz UXNFEZHGWHTGPC-CQSZACIVSA-N -1 0 314.385 4.110 20 5 DIBDRM Cc1ccc2c(c1)nc(-c1ccc([N+](=O)[O-])cc1[O-])n2CC1CC1 ZINC001251009487 1061181599 /nfs/dbraw/zinc/18/15/99/1061181599.db2.gz LLJPNTLPDMRJNI-UHFFFAOYSA-N -1 0 323.352 4.036 20 5 DIBDRM O=[N+]([O-])c1cccc(-c2nc3c(ccc(Cl)c3Cl)[nH]2)c1[O-] ZINC001251272590 1061299718 /nfs/dbraw/zinc/29/97/18/1061299718.db2.gz YWDBDWQRRHUHEZ-UHFFFAOYSA-N -1 0 324.123 4.151 20 5 DIBDRM CC1(C)CC=C(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])CC1 ZINC001466408920 1061935871 /nfs/dbraw/zinc/93/58/71/1061935871.db2.gz MRAZVWUKDYXASF-UHFFFAOYSA-N -1 0 324.764 4.029 20 5 DIBDRM Cc1ccc(CN(Cc2cc([O-])ccc2[N+](=O)[O-])C(C)C)s1 ZINC000352722438 336232463 /nfs/dbraw/zinc/23/24/63/336232463.db2.gz CMKCOEYHRVFZBT-UHFFFAOYSA-N -1 0 320.414 4.081 20 5 DIBDRM O=[N+]([O-])c1ccc(-c2nc3cccc(Cl)c3s2)cc1[O-] ZINC000498547462 339790032 /nfs/dbraw/zinc/79/00/32/339790032.db2.gz SORFMXUIBXVQAW-UHFFFAOYSA-N -1 0 306.730 4.231 20 5 DIBDRM O=[N+]([O-])c1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1[O-] ZINC000303017910 340295582 /nfs/dbraw/zinc/29/55/82/340295582.db2.gz LAQAFYALJJPMOL-QHHAFSJGSA-N -1 0 316.700 4.265 20 5 DIBDRM CC(C)c1ccc(N(C)Cc2cc([O-])ccc2[N+](=O)[O-])cc1 ZINC001307527302 1046479324 /nfs/dbraw/zinc/47/93/24/1046479324.db2.gz GSLHVAFDRPVGEH-UHFFFAOYSA-N -1 0 300.358 4.060 20 5 DIBDRM CC(C)n1c2cc(F)ccc2nc1-c1ccc([N+](=O)[O-])c([O-])c1 ZINC000533909313 1047249073 /nfs/dbraw/zinc/24/90/73/1047249073.db2.gz JCNDETQFFLYTBC-UHFFFAOYSA-N -1 0 315.304 4.037 20 5 DIBDRM O=[N+]([O-])c1cc(O)cc(Nc2ccccc2-c2ccccn2)c1 ZINC001201221617 1048223830 /nfs/dbraw/zinc/22/38/30/1048223830.db2.gz BPWBZEULIOECQI-UHFFFAOYSA-N -1 0 307.309 4.106 20 5 DIBDRM O=[N+]([O-])c1cc(O)cc(Nc2ccc(-c3ccncc3)cc2)c1 ZINC001201221980 1048223948 /nfs/dbraw/zinc/22/39/48/1048223948.db2.gz HAMXRXACKWQQNL-UHFFFAOYSA-N -1 0 307.309 4.106 20 5 DIBDRM COc1ccc([C@@H](C)SCc2cc([O-])ccc2[N+](=O)[O-])cc1 ZINC001188683778 1048542146 /nfs/dbraw/zinc/54/21/46/1048542146.db2.gz JGAKORAEVPYVAG-LLVKDONJSA-N -1 0 319.382 4.303 20 5 DIBDRM O=C([O-])c1cc(Nc2cc3ccccc3s2)cc([N+](=O)[O-])c1 ZINC001176674308 1048758709 /nfs/dbraw/zinc/75/87/09/1048758709.db2.gz IQDKGGZHQOUBKT-UHFFFAOYSA-N -1 0 314.322 4.251 20 5 DIBDRM [O-]c1cc(F)c(-c2ccc3ccc4cccnc4c3n2)cc1F ZINC001206756282 1049793143 /nfs/dbraw/zinc/79/31/43/1049793143.db2.gz ZKIMARLIDDFXPV-UHFFFAOYSA-N -1 0 308.287 4.434 20 5 DIBDRM O=[N+]([O-])c1cccc(Nc2cc(Cl)cc(Cl)c2[O-])c1F ZINC001210384611 1050227571 /nfs/dbraw/zinc/22/75/71/1050227571.db2.gz QSEBSPBLWJYASV-UHFFFAOYSA-N -1 0 317.103 4.490 20 5 DIBDRM Cc1cc(Nc2ccc([O-])c([N+](=O)[O-])c2)ccc1Br ZINC001210398494 1050233226 /nfs/dbraw/zinc/23/32/26/1050233226.db2.gz KVZZJFVEVLEETA-UHFFFAOYSA-N -1 0 323.146 4.115 20 5 DIBDRM CC(C)(C)c1ccc(O)c(Nc2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC001210399753 1050233697 /nfs/dbraw/zinc/23/36/97/1050233697.db2.gz ZYJJITVXTDHKFR-UHFFFAOYSA-N -1 0 302.330 4.047 20 5 DIBDRM Cc1ccc(Nc2cc(O)ccc2Br)c([N+](=O)[O-])c1 ZINC001214171874 1050837206 /nfs/dbraw/zinc/83/72/06/1050837206.db2.gz MHRVJMKWKRFNBA-UHFFFAOYSA-N -1 0 323.146 4.115 20 5 DIBDRM COc1ccc([C@@H](Oc2cccc([O-])c2[N+](=O)[O-])C(C)C)cc1 ZINC001225619536 1052808873 /nfs/dbraw/zinc/80/88/73/1052808873.db2.gz CDDFPLSZCYZSBK-KRWDZBQOSA-N -1 0 317.341 4.085 20 5 DIBDRM C[C@@H]1CC[C@H](Oc2ccc3c(c2)oc(=O)c2cc([O-])ccc32)C1 ZINC001229797822 1053406739 /nfs/dbraw/zinc/40/67/39/1053406739.db2.gz OOWOSTOALLAPJA-YPMHNXCESA-N -1 0 310.349 4.219 20 5 DIBDRM O=c1oc2cc(O[C@@H]3C=CCCC3)ccc2c2ccc([O-])cc12 ZINC001229798314 1053406879 /nfs/dbraw/zinc/40/68/79/1053406879.db2.gz UYTXRJWLQUJSGN-CYBMUJFWSA-N -1 0 308.333 4.139 20 5 DIBDRM C/C(=C/c1cc([O-])ccc1[N+](=O)[O-])c1ccc2ccccc2n1 ZINC001344636890 1054476488 /nfs/dbraw/zinc/47/64/88/1054476488.db2.gz GGWYMHIVJCCMEJ-BENRWUELSA-N -1 0 306.321 4.409 20 5 DIBDRM C[C@H]1C[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2[O-])CC(C)(C)C1 ZINC001447270564 1054559302 /nfs/dbraw/zinc/55/93/02/1054559302.db2.gz SFCYZJIORNYHRM-RYUDHWBXSA-N -1 0 320.389 4.091 20 5 DIBDRM COc1ccccc1[C@H](C)SCc1cc([O-])ccc1[N+](=O)[O-] ZINC001613571034 1056389596 /nfs/dbraw/zinc/38/95/96/1056389596.db2.gz QRDLPSKZUUHGLH-NSHDSACASA-N -1 0 319.382 4.303 20 5 DIBDRM O=C([O-])Cc1nccnc1-c1ccc2cc3ccccc3cc2c1 ZINC001240680351 1056636464 /nfs/dbraw/zinc/63/64/64/1056636464.db2.gz URPGTIMBZCRYPR-UHFFFAOYSA-N -1 0 314.344 4.077 20 5 DIBDRM O=C([O-])c1cc(Sc2ccccc2Cl)ccc1[N+](=O)[O-] ZINC000013275178 1057019900 /nfs/dbraw/zinc/01/99/00/1057019900.db2.gz OGRXOMPTTBMFIZ-UHFFFAOYSA-N -1 0 309.730 4.098 20 5 DIBDRM O=C([O-])c1cccc(-c2cc3cccnc3c3ncccc23)c1 ZINC001241360891 1057027222 /nfs/dbraw/zinc/02/72/22/1057027222.db2.gz SMEVSZFUGJZNHU-UHFFFAOYSA-N -1 0 300.317 4.148 20 5 DIBDRM O=C([O-])c1ccc(-c2c3ccccc3cc3ccccc32)nn1 ZINC001241379642 1057031452 /nfs/dbraw/zinc/03/14/52/1057031452.db2.gz ZFYDJTKTNDPFRW-UHFFFAOYSA-N -1 0 300.317 4.148 20 5 DIBDRM O=C([O-])c1cc(F)cc(-c2cc3cccnc3c3ncccc23)c1 ZINC001241833862 1057182106 /nfs/dbraw/zinc/18/21/06/1057182106.db2.gz IYKGZDYOQBTSSU-UHFFFAOYSA-N -1 0 318.307 4.287 20 5 DIBDRM Cc1cc(-c2ccnc3c2ccc2cccnc23)ccc1C(=O)[O-] ZINC001243217261 1057608508 /nfs/dbraw/zinc/60/85/08/1057608508.db2.gz MLFGITJJODAPKS-UHFFFAOYSA-N -1 0 314.344 4.457 20 5 DIBDRM [O-]c1ccc(-c2ncnc3cc4ccccc4cc32)c(F)c1F ZINC001243338191 1057651128 /nfs/dbraw/zinc/65/11/28/1057651128.db2.gz BUOORIGAYKLRHG-UHFFFAOYSA-N -1 0 308.287 4.434 20 5 DIBDRM CC1(C)CC(C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])CC(C)(C)C1 ZINC001556080331 1058538477 /nfs/dbraw/zinc/53/84/77/1058538477.db2.gz ADKXOMMXBCWOJM-UHFFFAOYSA-N -1 0 320.389 4.091 20 5 DIBDRM O=[N+]([O-])c1ccc([O-])cc1-c1nc2c(cc(Cl)cc2Cl)[nH]1 ZINC001250854101 1061093556 /nfs/dbraw/zinc/09/35/56/1061093556.db2.gz OGFQKWFLCDGPLZ-UHFFFAOYSA-N -1 0 324.123 4.151 20 5 DIBDRM CC(C)(C)n1c2ccccc2nc1-c1cc([O-])ccc1[N+](=O)[O-] ZINC001250854765 1061095921 /nfs/dbraw/zinc/09/59/21/1061095921.db2.gz YATNLNLBUWWJLK-UHFFFAOYSA-N -1 0 311.341 4.072 20 5 DIBDRM CC(C)(C)n1c2ccccc2nc1-c1ccc([N+](=O)[O-])c([O-])c1 ZINC001250880003 1061107066 /nfs/dbraw/zinc/10/70/66/1061107066.db2.gz BGFJUIWOTXKXPA-UHFFFAOYSA-N -1 0 311.341 4.072 20 5 DIBDRM CCCCn1c2ccccc2nc1-c1ccc([N+](=O)[O-])cc1[O-] ZINC001251009352 1061181620 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