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(CN1CCN2CCCC[C@@H]2C1)NC1CCCCC1 ZINC000096271321 360325226 /nfs/dbraw/zinc/32/52/26/360325226.db2.gz PXOBGDYIICJHAN-OAHLLOKOSA-N 0 1 279.428 1.605 1 0 CDAFMN COc1cc(Cn2c[nH+]cc2C(=O)[O-])cc(OC)c1OC ZINC000045245118 175336377 /nfs/dbraw/zinc/33/63/77/175336377.db2.gz XHAIVWOEVKRREZ-UHFFFAOYSA-N 0 1 292.291 1.655 1 0 CDAFMN CC1(C)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@H]1O ZINC000015263874 560229899 /nfs/dbraw/zinc/22/98/99/560229899.db2.gz HVGQWHMSVYODLJ-GFCCVEGCSA-N 0 1 292.287 1.065 1 0 biogenic,in-vitro CDAFMN COc1cc(OC)c(-n2cc(CN)nn2)cc1Cl ZINC000585143644 342173441 /nfs/dbraw/zinc/17/34/41/342173441.db2.gz YLRWRLRCPIAXQM-UHFFFAOYSA-N 0 1 268.704 1.397 2 0 CDAFMN CCCOc1ccc(Cn2c(=O)cc([O-])[nH]c2=O)cc1 ZINC000008627082 170343333 /nfs/dbraw/zinc/34/33/33/170343333.db2.gz FXUJDJSLKPJGGI-UHFFFAOYSA-N 0 1 276.292 1.079 3 0 CDAFMN C[NH2+]Cc1ccc(-n2cc3c(n2)c(C(N)=O)ccc3[O-])cc1 ZINC000045357186 175361966 /nfs/dbraw/zinc/36/19/66/175361966.db2.gz HKXZRGSDSIDGHN-UHFFFAOYSA-N 0 1 296.330 1.549 1 0 CDAFMN CCCCCc1nc(N)[nH]c(=O)c1Br ZINC000096914680 185129519 /nfs/dbraw/zinc/12/95/19/185129519.db2.gz ZFDRMERWSACVJA-UHFFFAOYSA-N 0 1 260.135 1.847 1 0 CDAFMN COc1cccc(C2=NC[C@]3(CN4CCC3CC4)O2)c1 ZINC000013451845 170551015 /nfs/dbraw/zinc/55/10/15/170551015.db2.gz OJZXOEYTDNNMSV-MRXNPFEDSA-N 0 1 272.348 1.936 1 0 CDAFMN COc1ccccc1COc1c(C)nc(N)nc1N ZINC000045324278 175359556 /nfs/dbraw/zinc/35/95/56/175359556.db2.gz CQJICEZNLQHYOB-UHFFFAOYSA-N 0 1 260.297 1.537 1 0 CDAFMN O=C(C=C(O)C(=O)Nc1cccc(C(F)(F)F)c1)CO ZINC000102940971 358897332 /nfs/dbraw/zinc/89/73/32/358897332.db2.gz QXMIOFBVJFXNDN-UHFFFAOYSA-N 0 1 289.209 1.165 1 0 CDAFMN CN1Cc2c(c3ccccc3nc2N2CCN(C)CC2)C1=O ZINC000013644229 134688615 /nfs/dbraw/zinc/68/86/15/134688615.db2.gz DCBHRHTXNFJMAF-UHFFFAOYSA-N 0 1 296.374 1.572 1 0 CDAFMN CC(C)N1CCC[C@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604418 185015709 /nfs/dbraw/zinc/01/57/09/185015709.db2.gz PLKLSEIWPPVOAK-NSHDSACASA-N 0 1 273.340 1.602 1 0 CDAFMN [NH3+]CC(Cc1ccccc1)(Cc1ccccc1)c1nnn[n-]1 ZINC000040566172 174337519 /nfs/dbraw/zinc/33/75/19/174337519.db2.gz GCGYRARXPSKELG-UHFFFAOYSA-N 0 1 293.374 1.882 1 0 CDAFMN NC1=N[C@@H]2C=CC=NC(c3ccc(Cl)cc3)C2=N1 ZINC000045337378 175360793 /nfs/dbraw/zinc/36/07/93/175360793.db2.gz IXDAHUUSJCCCFH-SNVBAGLBSA-N 0 1 258.712 1.936 1 0 CDAFMN Nc1nc(N)c2c(n1)CC[C@H](CN1CCc3ccccc31)C2 ZINC000005939589 170159463 /nfs/dbraw/zinc/15/94/63/170159463.db2.gz QRPGXVPQNGORLI-NSHDSACASA-N 0 1 295.390 1.809 1 0 CDAFMN O[C@H]1C=C[C@]23CC[N@@H+](Cc4cc5c(cc42)OCO5)[C@H]3C1 ZINC000014947317 560227591 /nfs/dbraw/zinc/22/75/91/560227591.db2.gz RPAORVSEYNOMBR-UVBJJODRSA-N 0 1 271.316 1.562 1 0 biogenic,in-vitro CDAFMN Nc1nccc(NCCNC(=O)c2cc3ccccc3[nH]2)n1 ZINC000096905894 185127793 /nfs/dbraw/zinc/12/77/93/185127793.db2.gz PAPHHIDVSSTTII-UHFFFAOYSA-N 0 1 296.334 1.382 1 0 CDAFMN O=C(N[C@H]1CN2CCC1CC2)c1cc2cc[nH]c2cn1 ZINC000038157704 174134992 /nfs/dbraw/zinc/13/49/92/174134992.db2.gz PDGSKMBKOMNHDR-AWEZNQCLSA-N 0 1 270.336 1.387 1 0 CDAFMN CCCOc1cccc2c1C[C@@H]1CNCCN1C2=O ZINC000096908051 185127847 /nfs/dbraw/zinc/12/78/47/185127847.db2.gz DXXYZQKYSNINFR-LLVKDONJSA-N 0 1 260.337 1.446 1 0 CDAFMN Cc1ccc2c(c1)S(=O)(=O)NC(OC(C)C)=N2 ZINC000071316107 176121873 /nfs/dbraw/zinc/12/18/73/176121873.db2.gz YDJQLDYMTGXDKH-UHFFFAOYSA-N 0 1 254.311 1.890 1 0 CDAFMN COc1ccc(C2=NN(CCCC(=O)[O-])[C@H]([NH3+])C=C2)cc1 ZINC000009210413 170366685 /nfs/dbraw/zinc/36/66/85/170366685.db2.gz KLKPMQQKQPZWEZ-AWEZNQCLSA-N 0 1 289.335 1.421 1 0 CDAFMN COc1cccc([C@@H]2c3c[nH]nc3NC3=C2C(=O)OC3)c1O ZINC000071296128 176112108 /nfs/dbraw/zinc/11/21/08/176112108.db2.gz HPIOXCOZKNNFOI-LLVKDONJSA-N 0 1 299.286 1.492 1 0 CDAFMN CCOc1ccc(OCC)c(-n2cc(CN)nn2)c1 ZINC000585143554 342173404 /nfs/dbraw/zinc/17/34/04/342173404.db2.gz RNXSYXZPKZNCMB-UHFFFAOYSA-N 0 1 262.313 1.523 2 0 CDAFMN Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)[nH]1 ZINC000040395149 174252848 /nfs/dbraw/zinc/25/28/48/174252848.db2.gz SOHDIYAJIQVATR-UHFFFAOYSA-N 0 1 295.302 1.022 1 0 CDAFMN CCCCc1nc(C2=NO[C@@H](CO)C2)c(Cl)[nH]1 ZINC000027192170 581095028 /nfs/dbraw/zinc/09/50/28/581095028.db2.gz ZTLZQDKCZYVPON-SSDOTTSWSA-N 0 1 257.721 1.891 1 0 CDAFMN COCC1=C(C(=O)OC)[C@H](c2ccco2)n2ncnc2N1 ZINC000101597087 185748480 /nfs/dbraw/zinc/74/84/80/185748480.db2.gz ZCOUGBDFCBAWGH-OCUQMRJBSA-N 0 1 290.279 1.609 1 0 CDAFMN COc1cccc(OC(=O)N2CCN3CCC2CC3)c1 ZINC000043060961 174961441 /nfs/dbraw/zinc/96/14/41/174961441.db2.gz FQGBVHSJVWGAGO-UHFFFAOYSA-N 0 1 276.336 1.974 1 0 CDAFMN Cc1ccc(CN2C[C@H](N3CCCC3)CS2(=O)=O)cc1 ZINC000072135893 176322453 /nfs/dbraw/zinc/32/24/53/176322453.db2.gz ZCZXPPCLFRVHPC-HNNXBMFYSA-N 0 1 294.420 1.605 3 0 CDAFMN COc1cc(C=CC(=O)NCCc2cnc[nH]2)ccc1O ZINC000013397330 560216320 /nfs/dbraw/zinc/21/63/20/560216320.db2.gz PRYHMNORORTDOL-HWKANZROSA-N 0 1 287.319 1.496 1 0 biogenic,in-vitro CDAFMN O=S1(=O)C[C@@H](N2CCCC2)CN1CCc1ccccc1 ZINC000072139934 176322964 /nfs/dbraw/zinc/32/29/64/176322964.db2.gz MDUUQXIIZRPWNA-HNNXBMFYSA-N 0 1 294.420 1.339 3 0 CDAFMN C[N@H+]1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C2 ZINC000001698797 169744807 /nfs/dbraw/zinc/74/48/07/169744807.db2.gz GVGYEFKIHJTNQZ-RQJABVFESA-N 0 1 289.331 1.779 1 0 CDAFMN COC1=CC=C2CC[N@H+]3CCC4=C(C(=O)OC4)[C@]23C1 ZINC000033830270 560088557 /nfs/dbraw/zinc/08/85/57/560088557.db2.gz IMGJFYMIRXWOKA-HNNXBMFYSA-N 0 1 259.305 1.548 1 0 biogenic,in-vitro CDAFMN COc1ccc2c(c1)S(=O)(=O)NC(OC(C)C)=N2 ZINC000071319402 176122326 /nfs/dbraw/zinc/12/23/26/176122326.db2.gz YQHLYBADAWWFFH-UHFFFAOYSA-N 0 1 270.310 1.590 1 0 CDAFMN O=S1(=O)C[C@@H](N2CCCCC2)CN1C1CCCCC1 ZINC000095604613 185015693 /nfs/dbraw/zinc/01/56/93/185015693.db2.gz FYXCJZOSUJMTBG-AWEZNQCLSA-N 0 1 286.441 1.819 3 0 CDAFMN Cc1ccc(CS(=O)(=O)N2CC[C@H]3[C@H]2CCN3C)cc1 ZINC000096063941 185083813 /nfs/dbraw/zinc/08/38/13/185083813.db2.gz FQNCLERPRYNHBV-LSDHHAIUSA-N 0 1 294.420 1.603 1 0 CDAFMN O=C(CN1CCN2CCCC[C@H]2C1)NC1CCCCC1 ZINC000261155852 140342977 /nfs/dbraw/zinc/34/29/77/140342977.db2.gz PXOBGDYIICJHAN-HNNXBMFYSA-N 0 1 279.428 1.605 1 0 CDAFMN O=C(NCCc1cnc[nH]1)c1cnc(-c2ccccc2)cn1 ZINC000096903461 185127918 /nfs/dbraw/zinc/12/79/18/185127918.db2.gz LWTNFEIUOJCFKQ-UHFFFAOYSA-N 0 1 293.330 1.839 1 0 CDAFMN O=C1NC(=O)c2c1cc(O)c1c3ccccc3[nH]c21 ZINC000040391020 174252287 /nfs/dbraw/zinc/25/22/87/174252287.db2.gz HAPCSOJCDQTJDU-UHFFFAOYSA-N 0 1 252.229 1.910 1 0 CDAFMN C[C@H]1C[C@H]2C(=O)[C@@H](O)C3=CCC[N@H+]4CCC[C@@]32[C@@]4(O)C1 ZINC000095913850 565184604 /nfs/dbraw/zinc/18/46/04/565184604.db2.gz MHIXQTTVSWRWAI-SERXHIIQSA-N 0 1 277.364 1.077 1 0 biogenic,in-vitro CDAFMN C[C@H]1C[C@H]2C(=O)[C@@H](O)C3=CCCN4CCC[C@@]32[C@@]4(O)C1 ZINC000095913850 565184615 /nfs/dbraw/zinc/18/46/15/565184615.db2.gz MHIXQTTVSWRWAI-SERXHIIQSA-N 0 1 277.364 1.077 1 0 biogenic,in-vitro CDAFMN Cc1cccc(Cn2ccc3c2nc(N)nc3N)c1 ZINC000045168077 175319327 /nfs/dbraw/zinc/31/93/27/175319327.db2.gz LTWJLYZGEMGDET-UHFFFAOYSA-N 0 1 253.309 1.952 1 0 CDAFMN Cc1noc(C)c1-c1cncnc1N1CCN(C)CC1 ZINC000004265168 134648003 /nfs/dbraw/zinc/64/80/03/134648003.db2.gz ZQXWJQKSDBSNFN-UHFFFAOYSA-N 0 1 273.340 1.500 1 0 CDAFMN Nc1nc(N)c2c(n1)CC[C@@H](CN1CCc3ccccc31)C2 ZINC000005939587 170159439 /nfs/dbraw/zinc/15/94/39/170159439.db2.gz QRPGXVPQNGORLI-LLVKDONJSA-N 0 1 295.390 1.809 1 0 CDAFMN CCCc1c(OCc2nn[nH]n2)ccc(C(C)=O)c1O ZINC000005844361 170146599 /nfs/dbraw/zinc/14/65/99/170146599.db2.gz GOWOVUCMDUGQBB-UHFFFAOYSA-N 0 1 276.296 1.639 1 0 CDAFMN CCCN1Cc2cccc3c2n(c(=O)n3C)C[C@H]1C ZINC000006380298 170196188 /nfs/dbraw/zinc/19/61/88/170196188.db2.gz QDJGCXRXODAGOI-LLVKDONJSA-N 0 1 259.353 1.954 1 0 CDAFMN NC1=N[C@H]2C=CC=NC(c3ccc(Cl)cc3)C2=N1 ZINC000045337380 175360665 /nfs/dbraw/zinc/36/06/65/175360665.db2.gz IXDAHUUSJCCCFH-JTQLQIEISA-N 0 1 258.712 1.936 1 0 CDAFMN CC(C)N1CCN(C(=O)[C@H]2C[C@H]2c2cnn(C)c2)CC1 ZINC000059050738 348878402 /nfs/dbraw/zinc/87/84/02/348878402.db2.gz OEJPPFBXSAOLTO-KBPBESRZSA-N 0 1 276.384 1.076 1 0 CDAFMN COc1ccc([C@]2(O)OCC(C)(C)N[C@H]2C)cc1 ZINC000070672974 176000498 /nfs/dbraw/zinc/00/04/98/176000498.db2.gz QAPDCFXYLMIQOK-IINYFYTJSA-N 0 1 251.326 1.627 1 0 CDAFMN COCCn1c2ccccc2nc1N1CCN(C)CC1 ZINC000038142549 174134338 /nfs/dbraw/zinc/13/43/38/174134338.db2.gz PWLJEHLKJVWDPF-UHFFFAOYSA-N 0 1 274.368 1.435 1 0 CDAFMN C[C@H]1CCC=C(C[C@H]([NH3+])C(=O)[O-])c2c(=O)[nH]oc21 ZINC000042921911 174917208 /nfs/dbraw/zinc/91/72/08/174917208.db2.gz OGDYFTNOLZTFCD-XPUUQOCRSA-N 0 1 252.270 1.051 1 0 CDAFMN COc1ccc(CN2C[C@H]3OCCN(C)[C@@H]3C2)cc1 ZINC000299842133 149125738 /nfs/dbraw/zinc/12/57/38/149125738.db2.gz DNQOIROCCFIRFG-HUUCEWRRSA-N 0 1 262.353 1.210 1 0 CDAFMN CSc1sc(C(=N)N)cc1S(=O)(=O)C(C)C ZINC000040762997 174397362 /nfs/dbraw/zinc/39/73/62/174397362.db2.gz AIGVJMZDTQIJIQ-UHFFFAOYSA-N 0 1 278.424 1.936 1 0 CDAFMN O=C1N(Cc2ccccn2)C[C@H]2CN(C3CCC3)CCN12 ZINC000077266593 177247357 /nfs/dbraw/zinc/24/73/57/177247357.db2.gz GZSQDVLTMFGZPO-OAHLLOKOSA-N 0 1 286.379 1.556 1 0 CDAFMN CCCN1Cc2cccc3c2n(c(=O)n3C)C[C@@H]1C ZINC000006380296 170196150 /nfs/dbraw/zinc/19/61/50/170196150.db2.gz QDJGCXRXODAGOI-NSHDSACASA-N 0 1 259.353 1.954 1 0 CDAFMN CC(C)c1ncc(C(=O)N2CCC[C@H](n3cncn3)C2)[nH]1 ZINC000072293126 176362646 /nfs/dbraw/zinc/36/26/46/176362646.db2.gz OJPBCGIQRLHMPG-NSHDSACASA-N 0 1 288.355 1.602 1 0 CDAFMN Nc1nc(-c2cc(F)ccc2F)c(Cl)c(=O)[nH]1 ZINC000003653764 169906472 /nfs/dbraw/zinc/90/64/72/169906472.db2.gz HVIXDFUQESRAQJ-UHFFFAOYSA-N 0 1 257.627 1.951 1 0 CDAFMN O=c1c2ccccc2nnn1-c1n[nH]c2ccccc21 ZINC000005544276 170111389 /nfs/dbraw/zinc/11/13/89/170111389.db2.gz FPXNETVLOBBUDU-UHFFFAOYSA-N 0 1 263.260 1.657 1 0 CDAFMN C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(F)cc(F)c1 ZINC000070672967 176000412 /nfs/dbraw/zinc/00/04/12/176000412.db2.gz FOKYJAFKMXEAJL-ISVAXAHUSA-N 0 1 257.280 1.897 1 0 CDAFMN C[C@H]1C[C@@]23C4=CCC[N@@H+]2CCC[C@H]3[C@H](O)C[C@H]4C1=O ZINC000070454745 560048079 /nfs/dbraw/zinc/04/80/79/560048079.db2.gz NKDOONPOQHRNLY-PFPHFSHZSA-N 0 1 261.365 1.757 1 0 biogenic,in-vitro CDAFMN Nc1cccc(-c2nc(N)[nH]c(=O)c2Br)c1 ZINC000029544620 171602532 /nfs/dbraw/zinc/60/25/32/171602532.db2.gz GGWCVCCJISHBEL-UHFFFAOYSA-N 0 1 281.113 1.364 1 0 CDAFMN C[N@H+]1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2 ZINC000036177510 571753429 /nfs/dbraw/zinc/75/34/29/571753429.db2.gz GVGYEFKIHJTNQZ-RFGFWPKPSA-N 0 1 289.331 1.779 1 0 endogenous,world CDAFMN O=C([O-])c1c[nH+]cn1C[C@@H]1CCC(=O)N1Cc1ccccc1 ZINC000071317146 176121961 /nfs/dbraw/zinc/12/19/61/176121961.db2.gz ADXVWEDQOGCKSJ-ZDUSSCGKSA-N 0 1 299.330 1.773 1 0 CDAFMN N[C@@H]1CCc2cccc(Br)c2CC1=O ZINC000072105984 176316615 /nfs/dbraw/zinc/31/66/15/176316615.db2.gz GUQMHFFUWDCMEC-SNVBAGLBSA-N 0 1 254.127 1.834 1 0 CDAFMN Nc1cccc(NS(=O)(=O)c2ccc(F)cc2)n1 ZINC000072319614 176368986 /nfs/dbraw/zinc/36/89/86/176368986.db2.gz RMLZUMIBXDAAKA-UHFFFAOYSA-N 0 1 267.285 1.026 1 0 in-vitro CDAFMN O=C(Nc1nn[nH]n1)c1cccc(Oc2ccccc2)n1 ZINC000096900306 185127071 /nfs/dbraw/zinc/12/70/71/185127071.db2.gz DRCORHOVHFJEPP-UHFFFAOYSA-N 0 1 282.263 1.639 1 0 CDAFMN CCOC(=O)[C@@H]1CCCN(c2nc(C)cc(NC)n2)C1 ZINC000074934146 390662323 /nfs/dbraw/zinc/66/23/23/390662323.db2.gz QZIBUGVRBVEPAI-LLVKDONJSA-N 0 1 278.356 1.606 2 0 CDAFMN O=C1[N-]C(=O)C(=Cc2ccccc2N2CC[NH2+]CC2)S1 ZINC000084654244 135033576 /nfs/dbraw/zinc/03/35/76/135033576.db2.gz OOYZNZPKFQSWHZ-XFXZXTDPSA-N 0 1 289.360 1.420 1 0 CDAFMN CC(=CCNc1nc(Cl)nc2[nH]cnc21)CO ZINC000006004917 170167416 /nfs/dbraw/zinc/16/74/16/170167416.db2.gz JABZKUYIOASMRH-QHHAFSJGSA-N 0 1 253.693 1.357 1 0 CDAFMN CCCN1CCC[C@@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604222 185015094 /nfs/dbraw/zinc/01/50/94/185015094.db2.gz XMKDKZQNEUMSIL-LLVKDONJSA-N 0 1 273.340 1.604 1 0 CDAFMN CCN1CCN(c2nc3ccccc3n3cnnc23)CC1 ZINC000004910264 170039622 /nfs/dbraw/zinc/03/96/22/170039622.db2.gz MEJUERUZJSOSOO-UHFFFAOYSA-N 0 1 282.351 1.419 3 0 CDAFMN C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)c(F)c1 ZINC000070672973 176000439 /nfs/dbraw/zinc/00/04/39/176000439.db2.gz LHPUYZQFWLLHPT-ISVAXAHUSA-N 0 1 257.280 1.897 1 0 CDAFMN C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)[C@H]2C(=O)[O-] ZINC000004805034 571687824 /nfs/dbraw/zinc/68/78/24/571687824.db2.gz GVGYEFKIHJTNQZ-CRWXNKLISA-N 0 1 289.331 1.779 1 0 endogenous,world CDAFMN CCCCN1C[C@H](N2CCCCC2)CS1(=O)=O ZINC000096021066 185066321 /nfs/dbraw/zinc/06/63/21/185066321.db2.gz VOVULTTXWPAFJU-LBPRGKRZSA-N 0 1 260.403 1.286 3 0 CDAFMN Nc1nc2c(cccc2C(=O)N[C@@H]2CN3CCC2CC3)o1 ZINC000043194040 174983643 /nfs/dbraw/zinc/98/36/43/174983643.db2.gz MNODGVITNFISIZ-LLVKDONJSA-N 0 1 286.335 1.234 1 0 CDAFMN Cc1ccc2c([n-]cc(-c3nnc(N)s3)c2=O)[nH+]1 ZINC000006522896 170209639 /nfs/dbraw/zinc/20/96/39/170209639.db2.gz SITGZPTWPSFRCB-UHFFFAOYSA-N 0 1 259.294 1.332 1 0 CDAFMN CCOC(=O)C1CCN(c2nc(C)cc(NC)n2)CC1 ZINC000074934143 390662331 /nfs/dbraw/zinc/66/23/31/390662331.db2.gz CHPPPPCFLLXFPC-UHFFFAOYSA-N 0 1 278.356 1.606 2 0 CDAFMN C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@H]2C(=O)[O-] ZINC000007058559 170265034 /nfs/dbraw/zinc/26/50/34/170265034.db2.gz GVGYEFKIHJTNQZ-REWJHTLYSA-N 0 1 289.331 1.779 1 0 CDAFMN COC(=O)CSC1=Nc2ccccc2S(=O)(=O)N1 ZINC000009708804 170384943 /nfs/dbraw/zinc/38/49/43/170384943.db2.gz PSSQJKXJDWUUKS-UHFFFAOYSA-N 0 1 286.334 1.063 1 0 CDAFMN NS(=O)(=O)Oc1ccc(C(=O)c2ccccc2O)cc1 ZINC000013444960 170550498 /nfs/dbraw/zinc/55/04/98/170550498.db2.gz LJZUGMLIVIPULP-UHFFFAOYSA-N 0 1 293.300 1.206 1 0 in-vivo CDAFMN Nc1nc(CCc2ccccc2)c(Br)c(=O)[nH]1 ZINC000096914681 185129514 /nfs/dbraw/zinc/12/95/14/185129514.db2.gz CUORADIYDBDEMX-UHFFFAOYSA-N 0 1 294.152 1.900 1 0 CDAFMN CCCCN1C[C@@H](N2CCCCC2)CS1(=O)=O ZINC000096021067 185066760 /nfs/dbraw/zinc/06/67/60/185066760.db2.gz VOVULTTXWPAFJU-GFCCVEGCSA-N 0 1 260.403 1.286 3 0 CDAFMN O=C1c2cc(C(F)(F)F)ccc2C[C@@H]2CNCCN12 ZINC000038331495 174139759 /nfs/dbraw/zinc/13/97/59/174139759.db2.gz KGYOIHNXJRJXJD-SNVBAGLBSA-N 0 1 270.254 1.676 1 0 CDAFMN COC[C@@H](N)C(=O)NCc1ccc(-c2ccccc2)cc1 ZINC000072114488 176318094 /nfs/dbraw/zinc/31/80/94/176318094.db2.gz NOLJETVAMTWOFQ-MRXNPFEDSA-N 0 1 284.359 1.944 1 0 CDAFMN CC(C)(c1nc2c(cccc2C(N)=O)[nH]1)N1CCCC1 ZINC000040933175 581094989 /nfs/dbraw/zinc/09/49/89/581094989.db2.gz MVQMCGAJDMVGJP-UHFFFAOYSA-N 0 1 272.352 1.993 1 0 CDAFMN O=CN1C[C@@H]2CCC[N@@H+]3CCC[C@H]([C@H]1CCCC(=O)[O-])[C@H]23 ZINC000072113264 176318052 /nfs/dbraw/zinc/31/80/52/176318052.db2.gz GIEONNRZWXNNAF-NHIYQJMISA-N 0 1 294.395 1.573 1 0 CDAFMN C[C@@H]1C[C@@H]2C[C@H]3CCCC(=O)N3[C@H]3CC[C@H](O)[C@@H](C1)N23 ZINC000085511718 560073809 /nfs/dbraw/zinc/07/38/09/560073809.db2.gz IPJWEZOVCXECOG-MBIARJLFSA-N 0 1 278.396 1.721 1 0 biogenic,in-vitro CDAFMN N[C@H]1CCc2cccc(Br)c2CC1=O ZINC000072105985 176316562 /nfs/dbraw/zinc/31/65/62/176316562.db2.gz GUQMHFFUWDCMEC-JTQLQIEISA-N 0 1 254.127 1.834 1 0 CDAFMN CC(=O)NN1CCN(CCc2c[nH]c3ccccc23)CC1 ZINC000039219491 174166264 /nfs/dbraw/zinc/16/62/64/174166264.db2.gz LEGOPLMIKRHQRZ-UHFFFAOYSA-N 0 1 286.379 1.379 1 0 CDAFMN COCCN(CCOC)Cc1cc(=O)oc2ccccc12 ZINC000072122029 176319926 /nfs/dbraw/zinc/31/99/26/176319926.db2.gz DFBSSQGRFRNLAL-UHFFFAOYSA-N 0 1 291.347 1.888 3 0 CDAFMN O=C1c2cccc(C(F)(F)F)c2C[C@@H]2CNCCN12 ZINC000096908049 185128237 /nfs/dbraw/zinc/12/82/37/185128237.db2.gz PLJFUGNGNHCXCL-MRVPVSSYSA-N 0 1 270.254 1.676 1 0 CDAFMN NC(=O)c1cccc2nc(-c3ccccc3CO)[nH]c21 ZINC000013834555 170602997 /nfs/dbraw/zinc/60/29/97/170602997.db2.gz UZFHXNFVLKUHQQ-UHFFFAOYSA-N 0 1 267.288 1.821 1 0 CDAFMN COc1ccc(C[C@@H]2CCc3nc(N)nc(N)c3C2)cc1 ZINC000005889161 170150769 /nfs/dbraw/zinc/15/07/69/170150769.db2.gz CUVTYUQTCAPKGY-NSHDSACASA-N 0 1 284.363 1.997 1 0 CDAFMN O=c1[nH]nc(CCCCN2CCOCC2)c2ccccc12 ZINC000028525358 581101265 /nfs/dbraw/zinc/10/12/65/581101265.db2.gz BMGFFXOJQJDSQN-UHFFFAOYSA-N 0 1 287.363 1.578 1 0 in-vivo CDAFMN O=S1(=O)C[C@H](N2CCCC2)CN1CCc1ccccc1 ZINC000072139935 176322544 /nfs/dbraw/zinc/32/25/44/176322544.db2.gz MDUUQXIIZRPWNA-OAHLLOKOSA-N 0 1 294.420 1.339 3 0 CDAFMN CCCCc1nc(C2=NO[C@H](CO)C2)c(Cl)[nH]1 ZINC000027192176 581095080 /nfs/dbraw/zinc/09/50/80/581095080.db2.gz ZTLZQDKCZYVPON-ZETCQYMHSA-N 0 1 257.721 1.891 1 0 CDAFMN CC(C)c1ncc(C(=O)N2CCC[C@@H](n3cncn3)C2)[nH]1 ZINC000072293127 176362438 /nfs/dbraw/zinc/36/24/38/176362438.db2.gz OJPBCGIQRLHMPG-LLVKDONJSA-N 0 1 288.355 1.602 1 0 CDAFMN CCCN1CCO[C@@H]2Cc3nc(N)sc3C[C@H]21 ZINC000027648950 171526782 /nfs/dbraw/zinc/52/67/82/171526782.db2.gz GRYOVJBHSLSAGL-NXEZZACHSA-N 0 1 253.371 1.303 1 0 CDAFMN O=C(N[C@H]1CN2CCC1CC2)c1cnc2occc2c1 ZINC000035845973 172424094 /nfs/dbraw/zinc/42/40/94/172424094.db2.gz RWXZHWOFGKDGIU-ZDUSSCGKSA-N 0 1 271.320 1.652 1 0 CDAFMN COc1cccc(Nc2nc([C@@H](N)CO)cs2)n1 ZINC000061907505 526213033 /nfs/dbraw/zinc/21/30/33/526213033.db2.gz LJEZSXOQHNREQH-ZETCQYMHSA-N 0 1 266.326 1.282 3 0 CDAFMN O=S1(=O)C[C@@H](N2CCCCC2)CN1Cc1ccccc1 ZINC000095601953 185015015 /nfs/dbraw/zinc/01/50/15/185015015.db2.gz WKSQOVOCRYLRSM-HNNXBMFYSA-N 0 1 294.420 1.687 3 0 CDAFMN C[C@@H](NCc1ccc(OCc2ccco2)cc1)C(N)=O ZINC000027655076 171527413 /nfs/dbraw/zinc/52/74/13/171527413.db2.gz UUQRSJXRBBFXHS-LLVKDONJSA-N 0 1 274.320 1.822 1 0 CDAFMN C1=C[C@@]23c4cc5c(cc4C[N@H+]4C[C@@H]2O[C@@H]1C[C@H]43)OCO5 ZINC000038955977 560081964 /nfs/dbraw/zinc/08/19/64/560081964.db2.gz QMGIUGSXVRJVRE-MVWHLILJSA-N 0 1 269.300 1.578 1 0 biogenic,in-vitro CDAFMN C1=C[C@@]23c4cc5c(cc4CN4C[C@@H]2O[C@@H]1C[C@H]43)OCO5 ZINC000038955977 560081965 /nfs/dbraw/zinc/08/19/65/560081965.db2.gz QMGIUGSXVRJVRE-MVWHLILJSA-N 0 1 269.300 1.578 1 0 biogenic,in-vitro CDAFMN CCOC(=O)[C@H]1CCCN(c2nc(C)cc(NC)n2)C1 ZINC000074934147 390662338 /nfs/dbraw/zinc/66/23/38/390662338.db2.gz QZIBUGVRBVEPAI-NSHDSACASA-N 0 1 278.356 1.606 2 0 CDAFMN Brc1cccc(-n2cc(C3=NCCN3)cn2)c1 ZINC000073195633 176460165 /nfs/dbraw/zinc/46/01/65/176460165.db2.gz KCRPPJOVZJBDAW-UHFFFAOYSA-N 0 1 291.152 1.985 1 0 CDAFMN O=S1(=O)C[C@H](N2CCCCC2)CN1Cc1ccccc1 ZINC000095601954 185015099 /nfs/dbraw/zinc/01/50/99/185015099.db2.gz WKSQOVOCRYLRSM-OAHLLOKOSA-N 0 1 294.420 1.687 3 0 CDAFMN CC(C)N1CCC[C@@H]1c1nc2c(cncc2C(N)=O)[nH]1 ZINC000095604417 185015472 /nfs/dbraw/zinc/01/54/72/185015472.db2.gz PLKLSEIWPPVOAK-LLVKDONJSA-N 0 1 273.340 1.602 1 0 CDAFMN C[C@@H]1CCCc2c(CC3CC(=O)NC(=O)C3)n[nH]c21 ZINC000005545513 170111223 /nfs/dbraw/zinc/11/12/23/170111223.db2.gz PRPVPBHBDREMBJ-MRVPVSSYSA-N 0 1 261.325 1.445 1 0 CDAFMN CC(C)N1CCN(C(=O)[C@H]2C[C@@H]2c2cnn(C)c2)CC1 ZINC000059050734 348878209 /nfs/dbraw/zinc/87/82/09/348878209.db2.gz OEJPPFBXSAOLTO-KGLIPLIRSA-N 0 1 276.384 1.076 1 0 CDAFMN O=C([O-])[C@H]1CC[N@H+]2[C@@H]1CC[C@H]2C(=O)c1ccccc1 ZINC000040511482 174304977 /nfs/dbraw/zinc/30/49/77/174304977.db2.gz CBQCFBALIWHCBX-XQQFMLRXSA-N 0 1 259.305 1.807 1 0 CDAFMN COc1cc2c(cc1OC)[C@@]13C=C[C@@H](O)C[C@@H]1[N@@H+](CC3)C2 ZINC000038341256 560086001 /nfs/dbraw/zinc/08/60/01/560086001.db2.gz XABKULUGCCNEKX-DQYPLSBCSA-N 0 1 287.359 1.850 1 0 biogenic,in-vitro CDAFMN COc1cccc(C[C@@H]2CCc3nc(N)nc(N)c3C2)c1 ZINC000005889701 170151032 /nfs/dbraw/zinc/15/10/32/170151032.db2.gz CMALOCWWCHGZIN-NSHDSACASA-N 0 1 284.363 1.997 1 0 CDAFMN Nc1nc2cc(Cl)c(Cl)cc2n1COCCO ZINC000005932805 170157330 /nfs/dbraw/zinc/15/73/30/170157330.db2.gz DHYJQJRCFFWWEQ-UHFFFAOYSA-N 0 1 276.123 1.892 1 0 CDAFMN COCCCn1c2ccccc2nc1N1CCN(C)CC1 ZINC000038142561 174134369 /nfs/dbraw/zinc/13/43/69/174134369.db2.gz QMWNXIMWARLCBJ-UHFFFAOYSA-N 0 1 288.395 1.825 1 0 CDAFMN COc1cccc([C@H]2c3c[nH]nc3NC3=C2C(=O)OC3)c1O ZINC000071296129 176112039 /nfs/dbraw/zinc/11/20/39/176112039.db2.gz HPIOXCOZKNNFOI-NSHDSACASA-N 0 1 299.286 1.492 1 0 CDAFMN O=C1c2c(cccc2C(F)(F)F)C[C@@H]2CNCCN12 ZINC000096908037 185128422 /nfs/dbraw/zinc/12/84/22/185128422.db2.gz SNGLXIKSHSJVQV-SECBINFHSA-N 0 1 270.254 1.676 1 0 CDAFMN C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@H]2C(=O)[O-] ZINC000000900444 560179540 /nfs/dbraw/zinc/17/95/40/560179540.db2.gz GVGYEFKIHJTNQZ-DGAVXFQQSA-N 0 1 289.331 1.779 1 0 biogenic,in-vitro CDAFMN Nc1nccc(-n2cc(-c3cc[nH]n3)c3cnccc32)n1 ZINC000095603949 185015665 /nfs/dbraw/zinc/01/56/65/185015665.db2.gz YRVHFKJCZJVYTE-UHFFFAOYSA-N 0 1 277.291 1.788 1 0 CDAFMN CCCN1CCC[C@H]1c1nc2c[nH]cc(C(N)=O)c-2n1 ZINC000095604223 185015352 /nfs/dbraw/zinc/01/53/52/185015352.db2.gz XMKDKZQNEUMSIL-NSHDSACASA-N 0 1 273.340 1.604 1 0 CDAFMN C[C@H]1Cn2c(=O)[nH]c3ccc(N)c(c32)CN1CC1CC1 ZINC000005930159 170157235 /nfs/dbraw/zinc/15/72/35/170157235.db2.gz NUGLLEYOZANNPF-VIFPVBQESA-N 0 1 272.352 1.526 1 0 CDAFMN O=c1cc(O)nc(Nc2ccc3oc(=O)ccc3c2)[nH]1 ZINC000072114536 176318527 /nfs/dbraw/zinc/31/85/27/176318527.db2.gz BWDOKFOHUZCGJP-UHFFFAOYSA-N 0 1 271.232 1.326 1 0 CDAFMN Cc1ccc(CN2C[C@@H](N3CCCC3)CS2(=O)=O)cc1 ZINC000072135894 176322248 /nfs/dbraw/zinc/32/22/48/176322248.db2.gz ZCZXPPCLFRVHPC-OAHLLOKOSA-N 0 1 294.420 1.605 3 0 CDAFMN COc1ccc(CSc2cc(N)nc(N)n2)cc1 ZINC000045290191 175353860 /nfs/dbraw/zinc/35/38/60/175353860.db2.gz SMBANLHZRGNZKV-UHFFFAOYSA-N 0 1 262.338 1.942 1 0 in-vitro CDAFMN O=C([O-])C1=CCC[N@H+](Cc2nc3ccccc3[nH]2)C1 ZINC000096913203 185128914 /nfs/dbraw/zinc/12/89/14/185128914.db2.gz SOHVIJYJGRXDBZ-UHFFFAOYSA-N 0 1 257.293 1.780 1 0 CDAFMN O=C([O-])C1=CCC[N@@H+](Cc2nc3ccccc3[nH]2)C1 ZINC000096913203 185128915 /nfs/dbraw/zinc/12/89/15/185128915.db2.gz SOHVIJYJGRXDBZ-UHFFFAOYSA-N 0 1 257.293 1.780 1 0 CDAFMN O=c1cc(C2CC[NH2+]CC2)nc(-c2ccccn2)[n-]1 ZINC000023310504 285216689 /nfs/dbraw/zinc/21/66/89/285216689.db2.gz OAYGKPHXDDFRGP-UHFFFAOYSA-N 0 1 256.309 1.299 1 0 CDAFMN C=COCCn1c2ccccc2nc1N1CCN(C)CC1 ZINC000038142546 174134565 /nfs/dbraw/zinc/13/45/65/174134565.db2.gz LLPDWIDIGAVASO-UHFFFAOYSA-N 0 1 286.379 1.948 1 0 CDAFMN CC(C)N1CCN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)CC1 ZINC000059050732 348878411 /nfs/dbraw/zinc/87/84/11/348878411.db2.gz OEJPPFBXSAOLTO-ZIAGYGMSSA-N 0 1 276.384 1.076 1 0 CDAFMN COc1ccc(C2=NN(CCCC(=O)[O-])[C@@H]([NH3+])C=C2)cc1 ZINC000009210415 170366473 /nfs/dbraw/zinc/36/64/73/170366473.db2.gz KLKPMQQKQPZWEZ-CQSZACIVSA-N 0 1 289.335 1.421 1 0 CDAFMN COc1ccc(-c2n[nH]c3ncnc(N)c32)cc1O ZINC000008581955 170341853 /nfs/dbraw/zinc/34/18/53/170341853.db2.gz QPZURRPXZSPBJE-UHFFFAOYSA-N 0 1 257.253 1.316 1 0 CDAFMN NC(=O)CNC12C[C@H]3CC(C[C@@H](C1)c1ccccc13)O2 ZINC000045339211 175361210 /nfs/dbraw/zinc/36/12/10/175361210.db2.gz PZSBMWBRTBGWIS-FVGKDHOHSA-N 0 1 272.348 1.611 1 0 CDAFMN c1cn(-c2ncc3nc(-c4ccncc4)[nH]c3n2)cn1 ZINC000004770648 170014057 /nfs/dbraw/zinc/01/40/57/170014057.db2.gz TVYKCNZQPCWBHS-UHFFFAOYSA-N 0 1 263.264 1.601 1 0 CDAFMN O=S1(=O)C[C@H](N2CCCCC2)CN1C1CCCCC1 ZINC000095604614 185015601 /nfs/dbraw/zinc/01/56/01/185015601.db2.gz FYXCJZOSUJMTBG-CQSZACIVSA-N 0 1 286.441 1.819 3 0 CDAFMN