smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)C(=CN[C@@H]2CCC[C@@H](C)[C@@H]2C)C(=O)[N-]C1=S ZINC000020463284 285150208 /nfs/dbraw/zinc/15/02/08/285150208.db2.gz XBVBDIQWIYUKSX-FEWXQOISSA-N -1 1 309.435 1.548 50 10 DDCAMM CCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000000437762 406648479 /nfs/dbraw/zinc/64/84/79/406648479.db2.gz DEQVSVSLQLMXKU-UHFFFAOYSA-N -1 1 310.762 1.653 50 10 DDCAMM Cc1c(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc2n1C ZINC000000979763 278582027 /nfs/dbraw/zinc/58/20/27/278582027.db2.gz NHWNEOQUDOVVCB-XYOKQWHBSA-N -1 1 313.382 1.743 50 10 DDCAMM CCOc1ccc(NC=C2C(=O)[N-]C(=S)N(CC)C2=O)cc1 ZINC000006493574 181345573 /nfs/dbraw/zinc/34/55/73/181345573.db2.gz RYWNTHIGYIICJA-XFXZXTDPSA-N -1 1 319.386 1.644 50 10 DDCAMM CSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(O)c(O)c1)CC(=O)N2 ZINC000021784005 182288499 /nfs/dbraw/zinc/28/84/99/182288499.db2.gz XKTSYJVDLUIIRM-ZETCQYMHSA-N -1 1 319.342 1.789 50 10 DDCAMM COc1cc(C=C2C(=O)[N-]C(=O)N(C)C2=O)cc([N+](=O)[O-])c1O ZINC000013810057 406868748 /nfs/dbraw/zinc/86/87/48/406868748.db2.gz PCZCWXWFBSYWAE-XVNBXDOJSA-N -1 1 321.245 1.241 50 10 DDCAMM CCN1C(=O)C(=CN[C@@H]2CCC[C@H](C)[C@H]2C)C(=O)[N-]C1=S ZINC000245329038 276145347 /nfs/dbraw/zinc/14/53/47/276145347.db2.gz XBVBDIQWIYUKSX-QFNGWLSBSA-N -1 1 309.435 1.959 50 10 DDCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(CC)C2=O)ccc1O ZINC000005091863 696011972 /nfs/dbraw/zinc/01/19/72/696011972.db2.gz FHYIEUYMLYJVPP-YFHOEESVSA-N -1 1 320.370 1.438 50 10 DDCAMM O=C1[N-]C(=S)NC1=Cc1ccc(N2CCOCC2)c(F)c1 ZINC000004748594 406727638 /nfs/dbraw/zinc/72/76/38/406727638.db2.gz YZRLVARMZXYQQP-DHZHZOJOSA-N -1 1 307.350 1.008 50 10 DDCAMM CC[C@@H](C)NC(=O)Cc1c(C)c2ccc([O-])c(O)c2oc1=O ZINC000004089860 181071864 /nfs/dbraw/zinc/07/18/64/181071864.db2.gz SREQUNGXTHAYKI-MRVPVSSYSA-N -1 1 305.330 1.970 50 10 biogenic DDCAMM CN1C(=O)C(=Cc2ccc(N3CCCC3)o2)C(=O)[N-]C1=S ZINC000009357430 406807522 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CC[C@@H](C)N1C(=O)C(=CNCc2ccco2)C(=O)[N-]C1=S ZINC000101089142 407308881 /nfs/dbraw/zinc/30/88/81/407308881.db2.gz PJISXNONRCJRPB-LZUGORFDSA-N -1 1 307.375 1.295 50 10 DDCAMM CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)C(=O)[N-]C1=S ZINC000000087059 406620424 /nfs/dbraw/zinc/62/04/24/406620424.db2.gz IZAPNPCAHRZIEM-YRNVUSSQSA-N -1 1 320.370 1.350 50 10 DDCAMM O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNc1cccc(F)c1 ZINC000101073567 407308926 /nfs/dbraw/zinc/30/89/26/407308926.db2.gz ONEKBFLGRMLLJU-XFFZJAGNSA-N -1 1 305.334 1.527 50 10 DDCAMM Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccc(O)cc3)ccc21 ZINC000000814691 406658603 /nfs/dbraw/zinc/65/86/03/406658603.db2.gz YXLPAJIBEAIQRZ-UHFFFAOYSA-N -1 1 320.326 1.638 50 10 DDCAMM CC(=O)n1cc(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21 ZINC000005047915 696012199 /nfs/dbraw/zinc/01/21/99/696012199.db2.gz ZSCWZRROJJINNH-UHFFFAOYSA-N -1 1 313.338 1.216 50 10 DDCAMM CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OC ZINC000000998357 406661088 /nfs/dbraw/zinc/66/10/88/406661088.db2.gz LJVJFEUOVCPZHD-UHFFFAOYSA-N -1 1 324.720 1.497 50 10 DDCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OC ZINC000000998357 406661093 /nfs/dbraw/zinc/66/10/93/406661093.db2.gz LJVJFEUOVCPZHD-UHFFFAOYSA-N -1 1 324.720 1.497 50 10 DDCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OC ZINC000000998357 406661096 /nfs/dbraw/zinc/66/10/96/406661096.db2.gz LJVJFEUOVCPZHD-UHFFFAOYSA-N -1 1 324.720 1.497 50 10 DDCAMM N=C1Nc2nc3ccccc3n2[C@@H](c2cccc([N+](=O)[O-])c2[O-])N1 ZINC000004741992 283409704 /nfs/dbraw/zinc/40/97/04/283409704.db2.gz SMARUNXWNACHRK-ZDUSSCGKSA-N -1 1 324.300 1.937 50 10 DDCAMM CC(C)COc1ccccc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000000097768 406621067 /nfs/dbraw/zinc/62/10/67/406621067.db2.gz NWFRZGUZZLMAKA-UHFFFAOYSA-N -1 1 304.371 1.636 50 10 DDCAMM COc1ccc(C=C2C(C)=NN(c3nn[n-]n3)C2=O)cc1OC ZINC000012412721 406844204 /nfs/dbraw/zinc/84/42/04/406844204.db2.gz USRSKJVNNWRDGK-POHAHGRESA-N -1 1 314.305 1.023 50 10 DDCAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1coc2ccccc2c1=O ZINC000018010117 280281427 /nfs/dbraw/zinc/28/14/27/280281427.db2.gz MDMBVNUMZFKOMA-UHFFFAOYSA-N -1 1 300.295 1.548 50 10 DDCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1coc2ccccc2c1=O ZINC000018010117 280281431 /nfs/dbraw/zinc/28/14/31/280281431.db2.gz MDMBVNUMZFKOMA-UHFFFAOYSA-N -1 1 300.295 1.548 50 10 DDCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1coc2ccccc2c1=O ZINC000018010117 280281435 /nfs/dbraw/zinc/28/14/35/280281435.db2.gz MDMBVNUMZFKOMA-UHFFFAOYSA-N -1 1 300.295 1.548 50 10 DDCAMM CC[C@H](C)N1C(=O)C(=CNN2CCCCC2)C(=O)[N-]C1=S ZINC000017206873 406883836 /nfs/dbraw/zinc/88/38/36/406883836.db2.gz CNQMQQVRALSQAR-SPQRFVMMSA-N -1 1 310.423 1.743 50 10 DDCAMM O=C1c2c(O)cc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O ZINC000100018343 407306992 /nfs/dbraw/zinc/30/69/92/407306992.db2.gz CXQWRCVTCMQVQX-LSDHHAIUSA-N -1 1 304.254 1.186 50 10 biogenic,investigational DDCAMM CC[C@H](C)N1C(=O)C(=CNCc2ccco2)C(=O)[N-]C1=S ZINC000101089144 407308675 /nfs/dbraw/zinc/30/86/75/407308675.db2.gz PJISXNONRCJRPB-ANHFWZFOSA-N -1 1 307.375 1.295 50 10 DDCAMM COc1cc(N2CCOCC2)ccc1C=C1SC(=O)[N-]C1=O ZINC000004748925 406729304 /nfs/dbraw/zinc/72/93/04/406729304.db2.gz QXGWRLJIINCEOF-MDWZMJQESA-N -1 1 320.370 1.856 50 10 DDCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000006493879 181345676 /nfs/dbraw/zinc/34/56/76/181345676.db2.gz UANDNCWPTXDTSG-UHFFFAOYSA-N -1 1 315.276 1.532 50 10 DDCAMM Nc1n[nH]c(SCc2cc(=O)oc3cc([O-])c(O)cc23)n1 ZINC000002649785 406694633 /nfs/dbraw/zinc/69/46/33/406694633.db2.gz NGSOQKFWGAKDKF-UHFFFAOYSA-N -1 1 306.303 1.197 50 10 DDCAMM COc1ccc2ncccc2c1C=C1C(=O)[N-]C(=S)NC1=O ZINC000000272547 180744625 /nfs/dbraw/zinc/74/46/25/180744625.db2.gz GRDIUDJEQBUMNV-UHFFFAOYSA-N -1 1 313.338 1.158 50 10 DDCAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1cccn1-c1ccc(O)cc1 ZINC000000199213 406629385 /nfs/dbraw/zinc/62/93/85/406629385.db2.gz BTMQBZOFYRKLBV-UHFFFAOYSA-N -1 1 313.338 1.938 50 10 DDCAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1cccn1-c1ccc(O)cc1 ZINC000000199213 406629388 /nfs/dbraw/zinc/62/93/88/406629388.db2.gz BTMQBZOFYRKLBV-UHFFFAOYSA-N -1 1 313.338 1.938 50 10 DDCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cccn1-c1ccc(O)cc1 ZINC000000199213 406629390 /nfs/dbraw/zinc/62/93/90/406629390.db2.gz BTMQBZOFYRKLBV-UHFFFAOYSA-N -1 1 313.338 1.938 50 10 DDCAMM COCCn1c(C)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c1C ZINC000002830877 696005766 /nfs/dbraw/zinc/00/57/66/696005766.db2.gz SQUWNLABMQUADQ-XYOKQWHBSA-N -1 1 321.402 1.008 50 10 DDCAMM CCCN1C(=O)C(=CNc2ccc(OC)cc2)C(=O)[N-]C1=S ZINC000006907444 696020081 /nfs/dbraw/zinc/02/00/81/696020081.db2.gz NYTVJCVZEAFBPC-FMIVXFBMSA-N -1 1 319.386 1.644 50 10 DDCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(N2CCCCC2)o1 ZINC000009165572 181605214 /nfs/dbraw/zinc/60/52/14/181605214.db2.gz HPLZRRJGGDOKOU-UHFFFAOYSA-N -1 1 305.359 1.184 50 10 DDCAMM O=C1[N-]C(=S)NC(=O)C1=CN=c1[nH]c2ccc(F)cc2s1 ZINC000017170421 182078800 /nfs/dbraw/zinc/07/88/00/182078800.db2.gz MZPGKEDFLUVAGN-UHFFFAOYSA-N -1 1 322.346 1.262 50 10 DDCAMM O=C1[N-]C(=S)NC(=O)/C1=C\N=c1[nH]c2ccc(F)cc2s1 ZINC000017170421 182078802 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O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000006493876 181345838 /nfs/dbraw/zinc/34/58/38/181345838.db2.gz QPHXRNMHLAIJJB-UHFFFAOYSA-N -1 1 316.169 1.820 50 10 DDCAMM CN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)C(=O)[N-]C1=S ZINC000004468367 282604801 /nfs/dbraw/zinc/60/48/01/282604801.db2.gz WGPJBXABJCGBAC-RAXLEYEMSA-N -1 1 315.398 1.543 50 10 DDCAMM CN1C(=O)C(=Cc2ccc(N3CCCCC3)o2)C(=O)[N-]C1=S ZINC000009108729 406802293 /nfs/dbraw/zinc/80/22/93/406802293.db2.gz RJRRUVWMLXWMJO-LUAWRHEFSA-N -1 1 319.386 1.938 50 10 DDCAMM CC[C@@H](C)N1C(=O)C(=CNc2cc(C)on2)C(=O)[N-]C1=S ZINC000013548731 280103755 /nfs/dbraw/zinc/10/37/55/280103755.db2.gz JNEXYUDPIAXNRX-WRDFDADTSA-N -1 1 308.363 1.321 50 10 DDCAMM CN(C)c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1 ZINC000022782370 696079935 /nfs/dbraw/zinc/07/99/35/696079935.db2.gz JPTLPTGHOSFACX-VMPITWQZSA-N -1 1 302.290 1.620 50 10 DDCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OC ZINC000004525901 181120333 /nfs/dbraw/zinc/12/03/33/181120333.db2.gz 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