smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C(C)N=Nc1cccc([N+](=O)[O-])c1 ZINC000017004714 361424336 /nfs/dbraw/zinc/42/43/36/361424336.db2.gz SXBCOJHYBVQZQX-XYOKQWHBSA-N 0 1 251.242 1.946 40 30 CDEBMN CC(C)N(CC(=O)NCCC#N)Cc1ccccc1 ZINC000044875223 175269469 /nfs/dbraw/zinc/26/94/69/175269469.db2.gz ZEFSWZNMDCZXBS-UHFFFAOYSA-N 0 1 259.353 1.927 40 30 CDEBMN CN(C)C(=N)Nc1ncc2c(n1)CC(C)(C)CC2=O ZINC000020636657 276749008 /nfs/dbraw/zinc/74/90/08/276749008.db2.gz DMKABWCJZXZAAM-UHFFFAOYSA-N 0 1 261.329 1.140 40 30 CDEBMN Cc1csc(C(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)c1 ZINC000225680734 375181134 /nfs/dbraw/zinc/18/11/34/375181134.db2.gz ZIGNTOBVHIIQIB-UHFFFAOYSA-N 0 1 299.355 1.815 40 30 CDEBMN C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1 ZINC000008300583 542012119 /nfs/dbraw/zinc/01/21/19/542012119.db2.gz QZOWFPRRCLIBFP-RWMBFGLXSA-N 0 1 258.321 1.353 40 30 biogenic,in-vitro CDEBMN C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1 ZINC000008300583 542012125 /nfs/dbraw/zinc/01/21/25/542012125.db2.gz QZOWFPRRCLIBFP-RWMBFGLXSA-N 0 1 258.321 1.353 40 30 biogenic,in-vitro CDEBMN COc1cc([N+](=O)[O-])cc(/C=N/n2c(C)nnc2C)c1O ZINC000036623614 356419180 /nfs/dbraw/zinc/41/91/80/356419180.db2.gz NYPFXCNLWAKHAK-AWNIVKPZSA-N 0 1 291.267 1.400 40 30 CDEBMN C=CCN[C@H](C)CS(=O)(=O)c1ccc(C)cc1 ZINC000130680094 368554662 /nfs/dbraw/zinc/55/46/62/368554662.db2.gz NREDUDSIRYGZNW-GFCCVEGCSA-N 0 1 253.367 1.933 40 30 CDEBMN C[C@H](/C(=N/O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O ZINC000096524480 390538777 /nfs/dbraw/zinc/53/87/77/390538777.db2.gz ZNGSZSQMEQQMEE-MHESWEFBSA-N 0 1 272.282 1.206 40 30 CDEBMN CC1S/C(=N/N=C\c2ccc([N+](=O)[O-])cc2)NC1=O ZINC000009189476 170365781 /nfs/dbraw/zinc/36/57/81/170365781.db2.gz VZZLYQBNZLZKQA-WSPCNJHZSA-N 0 1 278.293 1.536 40 30 CDEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=NC(N)=S ZINC000408723549 260029011 /nfs/dbraw/zinc/02/90/11/260029011.db2.gz ZKRAIGIBCIHVFR-UHFFFAOYSA-N 0 1 260.322 1.549 40 30 CDEBMN N#CC(C(=O)N1CCCCC1)c1cc(Cl)ncn1 ZINC000225828838 359620537 /nfs/dbraw/zinc/62/05/37/359620537.db2.gz CNABEZXOJRXHJL-SECBINFHSA-N 0 1 264.716 1.750 40 30 CDEBMN COc1cc(C=NNC(N)=S)cc([N+](=O)[O-])c1O ZINC000001905479 364514396 /nfs/dbraw/zinc/51/43/96/364514396.db2.gz RPAHDJKKQFDDKA-NYYWCZLTSA-N 0 1 270.270 1.097 40 30 CDEBMN C=CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000003067491 169852135 /nfs/dbraw/zinc/85/21/35/169852135.db2.gz SGOGBFPIBRAWFU-UHFFFAOYSA-N 0 1 272.260 1.001 40 30 CDEBMN CCOC(=O)C1CCN([C@@H]2CCC/C2=N/O)CC1 ZINC000100977250 358839061 /nfs/dbraw/zinc/83/90/61/358839061.db2.gz CCZDWSWWRYZVMO-POKNLVKOSA-N 0 1 254.330 1.644 40 30 CDEBMN N=C(NCc1cccnc1)Nc1ncccc1[N+](=O)[O-] ZINC000225241535 359564761 /nfs/dbraw/zinc/56/47/61/359564761.db2.gz ZYMKYHWXUVKWIK-UHFFFAOYSA-N 0 1 272.268 1.312 40 30 CDEBMN C[C@]12CCC[C@](CC#N)(C1)N(C(N)=O)C(=O)C2C#N ZINC000004705893 356040524 /nfs/dbraw/zinc/04/05/24/356040524.db2.gz ZAZOECSXDVKNGF-XDTLVQLUSA-N 0 1 260.297 1.280 40 30 CDEBMN N#CC1C(=O)NC(=S)N[C@H]1c1ccc2c(c1)CCC2 ZINC000017124984 356454676 /nfs/dbraw/zinc/45/46/76/356454676.db2.gz FHKACPDLPRVAKK-RYUDHWBXSA-N 0 1 271.345 1.360 40 30 CDEBMN C#CCC(C)(C)OC[C@H](O)CN1C[C@@H](C)O[C@@H](C)C1 ZINC000028295244 391728675 /nfs/dbraw/zinc/72/86/75/391728675.db2.gz ULYFPOYSVRWWBS-HZSPNIEDSA-N 0 1 269.385 1.275 40 30 CDEBMN CN(Cc1ccc(F)c(C#N)c1)[C@]1(CO)CCOC1 ZINC000330882074 203349694 /nfs/dbraw/zinc/34/96/94/203349694.db2.gz AKBQOPJCHSSHIF-AWEZNQCLSA-N 0 1 264.300 1.281 40 30 CDEBMN CCS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc(Cl)cc1 ZINC000096524682 390539961 /nfs/dbraw/zinc/53/99/61/390539961.db2.gz RALWXCYMHXKKQT-IMTQZCPYSA-N 0 1 291.756 1.314 40 30 CDEBMN COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)ON=C2C)c1O ZINC000096193235 733119836 /nfs/dbraw/zinc/11/98/36/733119836.db2.gz ULBONERXQRSAIC-WTKPLQERSA-N 0 1 278.220 1.625 40 30 CDEBMN C=CCN1CC[C@H]2[C@H]1CCN2C(=O)c1cncc(C)c1 ZINC000096184355 342557902 /nfs/dbraw/zinc/55/79/02/342557902.db2.gz SQRYXYDXQDSPIE-CABCVRRESA-N 0 1 271.364 1.865 40 30 CDEBMN N=C(NCc1cccs1)Nc1ncccc1[N+](=O)[O-] ZINC000225241327 359564806 /nfs/dbraw/zinc/56/48/06/359564806.db2.gz JHPONXKCCBBVRW-UHFFFAOYSA-N 0 1 277.309 1.978 40 30 CDEBMN CC(C)Cn1c(C#N)cc(N)c1N1CCN(C)CC1 ZINC000225869015 359625129 /nfs/dbraw/zinc/62/51/29/359625129.db2.gz QZLPLVTZWLGPAB-UHFFFAOYSA-N 0 1 261.373 1.350 40 30 CDEBMN C#CCN(C)Cc1nc(C2(O)CCN(C)CC2)cs1 ZINC000225469581 374469002 /nfs/dbraw/zinc/46/90/02/374469002.db2.gz QNJYRIYVWXQTNP-UHFFFAOYSA-N 0 1 279.409 1.121 40 30 biogenic,in-vitro CDEBMN C#CCN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1 ZINC000225821769 375213844 /nfs/dbraw/zinc/21/38/44/375213844.db2.gz ZJFPGUITYLNRLM-UHFFFAOYSA-N 0 1 297.358 1.553 40 30 CDEBMN C=CCOC[C@@H]1c2c(ncn2C)CCN1CC1CC1 ZINC000096260292 390984074 /nfs/dbraw/zinc/98/40/74/390984074.db2.gz JCRPVJCHNGCVME-CQSZACIVSA-N 0 1 261.369 1.932 40 30 CDEBMN Cc1n[nH]c(C(C)C)c1C(=O)NC[C@]1(O)CCOC1 ZINC000330559896 391442248 /nfs/dbraw/zinc/44/22/48/391442248.db2.gz YHBKPMDMTLBVTD-CYBMUJFWSA-N 0 1 267.329 1.298 40 30 CDEBMN C=CCOC(=O)c1cc(N)ccc1N1CCN(C)CC1 ZINC000226278196 393191808 /nfs/dbraw/zinc/19/18/08/393191808.db2.gz NLHVNLPXLDTGSN-UHFFFAOYSA-N 0 1 275.352 1.363 40 30 CDEBMN BrC(N=Nc1nn[nH]n1)c1ccccc1 ZINC000016998860 356451319 /nfs/dbraw/zinc/45/13/19/356451319.db2.gz YNRDIBOCUBLMIW-JXMROGBWSA-N 0 1 267.090 1.368 40 30 CDEBMN C#CCOC(=O)c1cc(N)ccc1N1CCN(CC)CC1 ZINC000226278219 130822518 /nfs/dbraw/zinc/82/25/18/130822518.db2.gz NGPXEVZYXZCRRX-UHFFFAOYSA-N 0 1 287.363 1.201 40 30 CDEBMN COc1ccc(C(C)=NNc2n[nH]c(=S)[nH]2)c(OC)c1 ZINC000005895928 170151340 /nfs/dbraw/zinc/15/13/40/170151340.db2.gz UHEZLPWEOIZSFG-VGOFMYFVSA-N 0 1 293.352 1.947 40 30 CDEBMN C=CCN1CCCN(C(=O)CCc2cnn(C)c2C)CC1 ZINC000072252448 176349893 /nfs/dbraw/zinc/34/98/93/176349893.db2.gz PUBYZKRERVUYBN-UHFFFAOYSA-N 0 1 290.411 1.381 40 30 CDEBMN C=C(C)CN1CCN(Cc2cnc(OC)nc2)CC1 ZINC000072398254 176396432 /nfs/dbraw/zinc/39/64/32/176396432.db2.gz LZCZKVZNBFPGPI-UHFFFAOYSA-N 0 1 262.357 1.179 40 30 CDEBMN CCOC(=O)C(C)N=Nc1cccc([N+](=O)[O-])c1 ZINC000004578396 356037418 /nfs/dbraw/zinc/03/74/18/356037418.db2.gz SXBCOJHYBVQZQX-WQLSENKSSA-N 0 1 251.242 1.946 40 30 CDEBMN CN(C)CC#CCNC(=O)c1cc(-c2ccccc2)nn1C ZINC000075164281 367953816 /nfs/dbraw/zinc/95/38/16/367953816.db2.gz JRBMECMKOOAQOF-UHFFFAOYSA-N 0 1 296.374 1.382 40 30 CDEBMN CN(C)C(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1 ZINC000096186559 375062379 /nfs/dbraw/zinc/06/23/79/375062379.db2.gz DRGYJOFLRRHEFR-JYJNAYRXSA-N 0 1 299.374 1.378 40 30 CDEBMN N=C(N)NN=C(c1ccccc1)c1ccccc1F ZINC000006568026 170214274 /nfs/dbraw/zinc/21/42/74/170214274.db2.gz DMWRNGDOMQODJH-AQTBWJFISA-N 0 1 256.284 1.852 40 30 CDEBMN CCOc1cc(/C=N\n2cnnc2)cc([N+](=O)[O-])c1O ZINC000035455650 172206710 /nfs/dbraw/zinc/20/67/10/172206710.db2.gz YWDRGZICUOYQMO-RZNTYIFUSA-N 0 1 277.240 1.173 40 30 CDEBMN CC(C)(C)OC(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1 ZINC000043404475 277194305 /nfs/dbraw/zinc/19/43/05/277194305.db2.gz GURJTENIGRHGLH-UHFFFAOYSA-N 0 1 275.308 1.540 40 30 CDEBMN C=CCO[C@H]1CO[C@]2(C1)CCCN(Cc1cnn(C)c1)C2 ZINC000107730504 186189232 /nfs/dbraw/zinc/18/92/32/186189232.db2.gz CSQCQKJIYUVYIB-CVEARBPZSA-N 0 1 291.395 1.746 40 30 CDEBMN CCOC(=O)C(Cc1c[nH]c2cc(OC)ccc12)[N+](=O)[O-] ZINC001772715342 1159457075 /nfs/dbraw/zinc/45/70/75/1159457075.db2.gz ZTBNIWUERXKFSU-ZDUSSCGKSA-N 0 1 292.291 1.927 40 30 CDEBMN CN1C[C@]2(CC1=O)COCCN(Cc1ccc(C#N)cc1)C2 ZINC000585103312 342212801 /nfs/dbraw/zinc/21/28/01/342212801.db2.gz BFPDBCBJUUVMQP-KRWDZBQOSA-N 0 1 299.374 1.239 40 30 CDEBMN Cc1ccccc1C(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1 ZINC000225680672 375182214 /nfs/dbraw/zinc/18/22/14/375182214.db2.gz IUKONBJUKKFXQP-UHFFFAOYSA-N 0 1 293.326 1.754 40 30 CDEBMN Cc1nccc([NH+]=C([O-])N2CCC[C@@H](n3cncn3)C2)n1 ZINC000330143893 282189440 /nfs/dbraw/zinc/18/94/40/282189440.db2.gz ZGEBQEKBWFMTNL-LLVKDONJSA-N 0 1 287.327 1.259 40 30 CDEBMN CCC(=O)ONC(=N)Cc1ccc(NC(C)=O)cc1 ZINC000138055723 276204639 /nfs/dbraw/zinc/20/46/39/276204639.db2.gz HEJPAFDHQHYBSW-UHFFFAOYSA-N 0 1 263.297 1.413 40 30 CDEBMN CC[C@@H](C)n1c(C#N)cc(N)c1N1CCN(C)CC1 ZINC000225869034 276421443 /nfs/dbraw/zinc/42/14/43/276421443.db2.gz POJKNBVFERUVPJ-LLVKDONJSA-N 0 1 261.373 1.665 40 30 CDEBMN Nc1cc(N)nc(S[C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)n1 ZINC000005338009 364828219 /nfs/dbraw/zinc/82/82/19/364828219.db2.gz ZLASKWGKWNXUTG-ZCLLTDEVSA-N 0 1 265.342 1.362 40 30 CDEBMN C=CCNC(=O)c1cc(C)nc([C@@H]2CCCN(C)C2)n1 ZINC000072369304 176383547 /nfs/dbraw/zinc/38/35/47/176383547.db2.gz UDIGTVOPCGKXQJ-GFCCVEGCSA-N 0 1 274.368 1.510 40 30 CDEBMN CN1CCC(C#N)(NC(=O)/C=C/c2ccccc2)CC1 ZINC000078603854 177359549 /nfs/dbraw/zinc/35/95/49/177359549.db2.gz ZNIUWDSXXGXGCX-BQYQJAHWSA-N 0 1 269.348 1.804 40 30 CDEBMN CN(C)c1ccc(C=[NH+]Nc2nnc([N+](=O)[O-])[n-]2)cc1 ZINC000095116180 1174496206 /nfs/dbraw/zinc/49/62/06/1174496206.db2.gz MUEMVDSUHQOABJ-KPKJPENVSA-N 0 1 275.272 1.225 40 30 CDEBMN O=C1Nc2c(cccc2F)C1=N[N-]c1cccc[nH+]1 ZINC000223760716 391931470 /nfs/dbraw/zinc/93/14/70/391931470.db2.gz QDPACKGMKKPLTB-UHFFFAOYSA-N 0 1 256.240 1.989 40 30 CDEBMN C=CCN1CC[C@@H]2[C@H]1CCN2C(=O)c1cncc(C)c1 ZINC000096184357 342557837 /nfs/dbraw/zinc/55/78/37/342557837.db2.gz SQRYXYDXQDSPIE-HUUCEWRRSA-N 0 1 271.364 1.865 40 30 CDEBMN CN(C)/C=C/C(=O)c1cc2ccc(O)cc2oc1=O ZINC000026461567 356693298 /nfs/dbraw/zinc/69/32/98/356693298.db2.gz GVNGCMUNIWBWOT-AATRIKPKSA-N 0 1 259.261 1.757 40 30 CDEBMN O=c1[nH]cnc2[nH]c(N=NC=CCc3ccccc3)nc21 ZINC000006161287 170180348 /nfs/dbraw/zinc/18/03/48/170180348.db2.gz NSEVMPIAUIKOPA-AQHRCUNFSA-N 0 1 280.291 1.757 40 30 CDEBMN Cc1cc(O)n(CCCOC(C)C)c(=O)c1C#N ZINC000021989104 171345982 /nfs/dbraw/zinc/34/59/82/171345982.db2.gz VSQJORHLXHADFP-UHFFFAOYSA-N 0 1 250.298 1.549 40 30 CDEBMN COc1ccnc(N2CCN(c3cc(C#N)ccn3)CC2)c1 ZINC000587878082 342487119 /nfs/dbraw/zinc/48/71/19/342487119.db2.gz YVYYDPMXVPJSNA-UHFFFAOYSA-N 0 1 295.346 1.683 40 30 CDEBMN C=C[C@]1(N)C[C@]1(C(=O)OCC)C(=O)OC(C)(C)C ZINC000096662702 185109245 /nfs/dbraw/zinc/10/92/45/185109245.db2.gz MSOSARRMGWPUFP-STQMWFEESA-N 0 1 255.314 1.165 40 30 CDEBMN N#CC1C(=O)NC(=S)N[C@@H]1CCc1ccccc1 ZINC000008381156 170334042 /nfs/dbraw/zinc/33/40/42/170334042.db2.gz JCVSCRGGTXNZCZ-GHMZBOCLSA-N 0 1 259.334 1.132 40 30 CDEBMN Cc1ccc(CN2CCC3(CC(=O)N(C)O3)CC2)cc1C#N ZINC001549161990 968052364 /nfs/dbraw/zinc/05/23/64/968052364.db2.gz LYBUWVWNHGBSDR-UHFFFAOYSA-N 0 1 299.374 1.995 40 30 CDEBMN CCOC(=O)C(C#N)=NNc1ccc2cn[nH]c2c1 ZINC000017128880 356454659 /nfs/dbraw/zinc/45/46/59/356454659.db2.gz DQCPLVSTBMRSOK-BOPFTXTBSA-N 0 1 257.253 1.417 40 30 CDEBMN C=CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2cnn(C)c2)O1 ZINC000096186680 378370785 /nfs/dbraw/zinc/37/07/85/378370785.db2.gz KXSXZTCBVFYQDP-PMPSAXMXSA-N 0 1 291.395 1.745 40 30 CDEBMN CN1C[C@H](NC(=O)c2cncnc2)[C@@H](c2ccccc2)C1 ZINC000329554338 391013790 /nfs/dbraw/zinc/01/37/90/391013790.db2.gz GRBFRFCPROXMFO-CABCVRRESA-N 0 1 282.347 1.879 40 30 CDEBMN COc1ccc(C([N+](=O)[O-])=[N+]([O-])O)cc1Br ZINC000095116276 1174497336 /nfs/dbraw/zinc/49/73/36/1174497336.db2.gz DXMVEUACSHXMGV-UHFFFAOYSA-N 0 1 291.057 1.381 40 30 CDEBMN CCCCCn1c(C#N)cc(N)c1N1CCN(C)CC1 ZINC000225869070 359626533 /nfs/dbraw/zinc/62/65/33/359626533.db2.gz NKXMMGCCICGRED-UHFFFAOYSA-N 0 1 275.400 1.884 40 30 CDEBMN CC(C)c1ccc([C@@H]2NC(=S)NC(=O)C2C#N)cc1 ZINC000017124961 390222353 /nfs/dbraw/zinc/22/23/53/390222353.db2.gz HDJQVXQFMHSCQJ-NEPJUHHUSA-N 0 1 273.361 1.995 40 30 CDEBMN CCC1S/C(=N/N=C/c2ccc(O)c(OC)c2)NC1=O ZINC000008198561 170324182 /nfs/dbraw/zinc/32/41/82/170324182.db2.gz NZKMBJUVPVJBSP-NGPAHMQLSA-N 0 1 293.348 1.732 40 30 CDEBMN CCOc1cc(C=NNC(N)=S)cc([N+](=O)[O-])c1O ZINC000001968539 359760756 /nfs/dbraw/zinc/76/07/56/359760756.db2.gz PTFWTSQQQICWBM-LFYBBSHMSA-N 0 1 284.297 1.487 40 30 CDEBMN CN(C)CC#CCNC(=O)Cc1ccc(Cl)cc1 ZINC000075164311 367953580 /nfs/dbraw/zinc/95/35/80/367953580.db2.gz DXTDVBXSIIQEEK-UHFFFAOYSA-N 0 1 264.756 1.564 40 30 CDEBMN 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