smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(C(=O)N2CCC[C@H]2c2[n-]ncc2S(C)(=O)=O)cn1 ZINC000072388648 191148387 /nfs/dbraw/zinc/14/83/87/191148387.db2.gz BJLQOFPKBKYQNY-JTQLQIEISA-N -1 1 323.378 0.524 40 0 DCABMM Cn1cc(C(=O)N2CCC[C@H]2c2n[n-]cc2S(C)(=O)=O)cn1 ZINC000072388648 191148389 /nfs/dbraw/zinc/14/83/89/191148389.db2.gz BJLQOFPKBKYQNY-JTQLQIEISA-N -1 1 323.378 0.524 40 0 DCABMM CS(=O)(=O)c1c[n-]nc1[C@H]1CCN(C(=O)c2cnccn2)C1 ZINC000257320255 203044740 /nfs/dbraw/zinc/04/47/40/203044740.db2.gz VVYGLUBAIFCPNO-VIFPVBQESA-N -1 1 321.362 0.233 40 0 DCABMM CS(=O)(=O)c1cn[n-]c1[C@H]1CCN(C(=O)c2cnccn2)C1 ZINC000257320255 203044744 /nfs/dbraw/zinc/04/47/44/203044744.db2.gz VVYGLUBAIFCPNO-VIFPVBQESA-N -1 1 321.362 0.233 40 0 DCABMM COC(=O)[C@H]1Cc2nc[nH]c2[C@H](c2c(CO)cnc(C)c2O)N1 ZINC000013211775 415147441 /nfs/dbraw/zinc/14/74/41/415147441.db2.gz SQQRDIAUTMZIQN-MFKMUULPSA-N -1 1 318.333 0.088 40 0 DCABMM CS(=O)(=O)c1c[n-]nc1C[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000257330570 203054039 /nfs/dbraw/zinc/05/40/39/203054039.db2.gz XOYKGCJXIMXNQS-SECBINFHSA-N -1 1 321.424 0.027 40 0 DCABMM CS(=O)(=O)c1cn[n-]c1C[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000257330570 203054043 /nfs/dbraw/zinc/05/40/43/203054043.db2.gz XOYKGCJXIMXNQS-SECBINFHSA-N -1 1 321.424 0.027 40 0 DCABMM Cc1cc(=O)[n-]c([C@@H]2CN(CC(=O)N3CCCC3)CCO2)n1 ZINC000257339605 203061648 /nfs/dbraw/zinc/06/16/48/203061648.db2.gz ZCLDUTBWRWMUBD-LBPRGKRZSA-N -1 1 306.366 0.486 40 0 DCABMM CC(C)N1c2ccccc2C(=C2C(=O)[N-]C(=S)NC2=O)C1=O ZINC000409146875 417167389 /nfs/dbraw/zinc/16/73/89/417167389.db2.gz VKGKFPVPJOBIML-UHFFFAOYSA-N -1 1 315.354 0.726 40 0 DCABMM CS(=O)(=O)N[C@H]1CCC[C@@H]1CNC(=O)c1ncccc1[O-] ZINC000268238389 415182063 /nfs/dbraw/zinc/18/20/63/415182063.db2.gz MLCWWTKLNJSFAS-ZJUUUORDSA-N -1 1 313.379 0.235 40 0 DCABMM Cc1cc(=O)[n-]c([C@H]2CN(C(=O)c3ccnnc3)CCO2)n1 ZINC000257259749 416335206 /nfs/dbraw/zinc/33/52/06/416335206.db2.gz KZUQYYQAMKAWDM-LLVKDONJSA-N -1 1 301.306 0.494 40 0 DCABMM CCN1c2ccccc2C(=C2C(=O)[N-]C(=S)NC2=O)C1=O ZINC000409146684 417167164 /nfs/dbraw/zinc/16/71/64/417167164.db2.gz SIGGNDVWASDASJ-UHFFFAOYSA-N -1 1 301.327 0.338 40 0 DCABMM O=C([O-])[C@@H](Cc1cnc[nH]1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000013787871 304094909 /nfs/dbraw/zinc/09/49/09/304094909.db2.gz MMZUYMRACDCOMP-HINXJTCJSA-N -1 1 301.302 0.213 40 0 DCABMM Cn1cccc1C(=O)N1CC[C@H](c2n[n-]cc2S(C)(=O)=O)C1 ZINC000257339025 203060703 /nfs/dbraw/zinc/06/07/03/203060703.db2.gz YZWXQKPMLIWYFP-JTQLQIEISA-N -1 1 322.390 0.781 40 0 DCABMM Cn1cccc1C(=O)N1CC[C@H](c2[n-]ncc2S(C)(=O)=O)C1 ZINC000257339025 203060705 /nfs/dbraw/zinc/06/07/05/203060705.db2.gz YZWXQKPMLIWYFP-JTQLQIEISA-N -1 1 322.390 0.781 40 0 DCABMM CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)C(=O)[O-] ZINC000242701525 257120557 /nfs/dbraw/zinc/12/05/57/257120557.db2.gz WGLFXCDUCVCZJN-DMDPSCGWSA-N -1 1 313.331 0.098 40 0 DCABMM COC(=O)[C@H]1[C@@H](c2cccnc2)c2c([n-][nH]c2=O)C[C@]1(C)O ZINC000004908622 291956039 /nfs/dbraw/zinc/95/60/39/291956039.db2.gz IZHULAXPISZQHL-NVBFEUDRSA-N -1 1 303.318 0.739 40 0 DCABMM COCCC(=O)N1CCc2c(nc(-c3cnccn3)[n-]c2=O)C1 ZINC000012327080 395687490 /nfs/dbraw/zinc/68/74/90/395687490.db2.gz YAINIAQDBBZPQV-UHFFFAOYSA-N -1 1 315.333 0.560 40 0 DCABMM CCOC(=O)C(C(=O)CN1C(=O)c2ccccc2C1=O)=C(C)[O-] ZINC000037638044 395728519 /nfs/dbraw/zinc/72/85/19/395728519.db2.gz MKDJBBDWVLYJHE-ZDUSSCGKSA-N -1 1 317.297 0.620 40 0 DCABMM CS(=O)(=O)c1cn[n-]c1[C@H]1CCCCN1S(C)(=O)=O ZINC000257244232 396042944 /nfs/dbraw/zinc/04/29/44/396042944.db2.gz IKLPREVBWUWCLJ-MRVPVSSYSA-N -1 1 307.397 0.300 40 0 DCABMM CS(=O)(=O)c1c[n-]nc1[C@H]1CCCCN1S(C)(=O)=O ZINC000257244232 396042948 /nfs/dbraw/zinc/04/29/48/396042948.db2.gz IKLPREVBWUWCLJ-MRVPVSSYSA-N -1 1 307.397 0.300 40 0 DCABMM CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1cncc([O-])c1 ZINC000585277593 396644712 /nfs/dbraw/zinc/64/47/12/396644712.db2.gz NHRXTMAUIOLPMB-OAHLLOKOSA-N -1 1 307.350 0.545 40 0 DCABMM CC(C)C(=O)N1CCc2c(nc(N3CCOCC3)[n-]c2=O)C1 ZINC000072346900 415412460 /nfs/dbraw/zinc/41/24/60/415412460.db2.gz DMJGRRHAHFUGBU-UHFFFAOYSA-N -1 1 306.366 0.147 40 0 DCABMM CS(=O)(=O)c1c[n-]nc1[C@H]1CCN(C(=O)Cn2cccn2)C1 ZINC000257334354 203056448 /nfs/dbraw/zinc/05/64/48/203056448.db2.gz YFNSPTOCSLYNAD-JTQLQIEISA-N -1 1 323.378 0.026 40 0 DCABMM CS(=O)(=O)c1cn[n-]c1[C@H]1CCN(C(=O)Cn2cccn2)C1 ZINC000257334354 203056452 /nfs/dbraw/zinc/05/64/52/203056452.db2.gz YFNSPTOCSLYNAD-JTQLQIEISA-N -1 1 323.378 0.026 40 0 DCABMM O=C([O-])CNc1nc(NCCc2ccccn2)cc(C2CC2)n1 ZINC000328999222 257231242 /nfs/dbraw/zinc/23/12/42/257231242.db2.gz JUXOVOUAZHQVNF-UHFFFAOYSA-N -1 1 313.361 0.744 40 0 DCABMM CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)C(=O)[O-] ZINC000218148329 395842130 /nfs/dbraw/zinc/84/21/30/395842130.db2.gz WGLFXCDUCVCZJN-GVXVVHGQSA-N -1 1 313.331 0.098 40 0 DCABMM CS(=O)(=O)c1c[n-]nc1[C@H]1CCN(C(=O)c2ccncc2)C1 ZINC000257245804 396042760 /nfs/dbraw/zinc/04/27/60/396042760.db2.gz IRDRZLBKUSAPPW-NSHDSACASA-N -1 1 320.374 0.838 40 0 DCABMM CS(=O)(=O)c1cn[n-]c1[C@H]1CCN(C(=O)c2ccncc2)C1 ZINC000257245804 396042762 /nfs/dbraw/zinc/04/27/62/396042762.db2.gz IRDRZLBKUSAPPW-NSHDSACASA-N -1 1 320.374 0.838 40 0 DCABMM O=C([C@H]1CCCO1)N1CCc2nc(N3CCCC3)[n-]c(=O)c2C1 ZINC000019015003 296112500 /nfs/dbraw/zinc/11/25/00/296112500.db2.gz RURDTUVHOSITTQ-CYBMUJFWSA-N -1 1 318.377 0.434 40 0 DCABMM O=C([O-])c1cccc(O[C@@H]2CN(C(=O)c3ccn[nH]3)C[C@H]2O)c1 ZINC000257315978 203040922 /nfs/dbraw/zinc/04/09/22/203040922.db2.gz VDOYRENEHBZYGF-CHWSQXEVSA-N -1 1 317.301 0.372 40 0 DCABMM CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)C(=O)[O-] ZINC000218148190 395841444 /nfs/dbraw/zinc/84/14/44/395841444.db2.gz WGLFXCDUCVCZJN-MDZLAQPJSA-N -1 1 313.331 0.098 40 0 DCABMM CC(C)(C)OC(=O)N[C@@H](CC[N@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-] ZINC000096031278 1175859576 /nfs/dbraw/zinc/85/95/76/1175859576.db2.gz RTEDIRSCHKXCON-IUCAKERBSA-N -1 1 302.327 0.513 40 0 DCABMM O=c1c([O-])nnc2n1C[C@]1(CCN(Cc3ccsc3)C1)OC2 ZINC000306131363 231088492 /nfs/dbraw/zinc/08/84/92/231088492.db2.gz KCLSNSLXZSQNOV-CQSZACIVSA-N -1 1 320.374 0.168 40 0 DCABMM O=c1[n-]nc2n(c1=O)C[C@]1(CCN(Cc3ccsc3)C1)OC2 ZINC000306131363 231088494 /nfs/dbraw/zinc/08/84/94/231088494.db2.gz KCLSNSLXZSQNOV-CQSZACIVSA-N -1 1 320.374 0.168 40 0 DCABMM Cc1cc(=O)[n-]c([C@H]2CN(CC(=O)N3CCCCC3)CCO2)n1 ZINC000257300101 203026572 /nfs/dbraw/zinc/02/65/72/203026572.db2.gz RSXUSEDAPRUULQ-CYBMUJFWSA-N -1 1 320.393 0.876 40 0 DCABMM COc1cccc(C(=O)N2CCN([C@H](C)C(=O)[O-])CC2)c1OC ZINC000321104985 159010696 /nfs/dbraw/zinc/01/06/96/159010696.db2.gz NEVICTRJCJOJPP-LLVKDONJSA-N -1 1 322.361 0.935 40 0 DCABMM COC(=O)[C@H]1[C@H](c2cccnc2)c2c([n-][nH]c2=O)C[C@@]1(C)O ZINC000004908642 415127638 /nfs/dbraw/zinc/12/76/38/415127638.db2.gz IZHULAXPISZQHL-IXPVHAAZSA-N -1 1 303.318 0.739 40 0 DCABMM Cc1nc2cc(=O)[n-]n2c(C)c1CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000154838321 527116322 /nfs/dbraw/zinc/11/63/22/527116322.db2.gz ADKXZVNCZOTKDY-PRHODGIISA-N -1 1 304.350 0.823 40 0 DCABMM CCCN1CCN(C(=O)c2c[n-]n3c2nc(C)cc3=O)CC1 ZINC000102905567 1176020557 /nfs/dbraw/zinc/02/05/57/1176020557.db2.gz XGUJMGPJIWIZFP-UHFFFAOYSA-N -1 1 303.366 0.499 40 0 DCABMM NC(=O)c1ccccc1NC(=O)CSc1nccc(=O)[n-]1 ZINC000010679904 395686165 /nfs/dbraw/zinc/68/61/65/395686165.db2.gz PBDZMWCBTAAIJP-UHFFFAOYSA-N -1 1 304.331 0.600 40 0 DCABMM O=C([O-])[C@H]1CN(C(=O)CCc2nc3ccc(F)cc3[nH]2)CCO1 ZINC000257229978 396041150 /nfs/dbraw/zinc/04/11/50/396041150.db2.gz GAERSCJONMINAL-GFCCVEGCSA-N -1 1 321.308 0.947 40 0 DCABMM COCC(=O)N1CCc2c(nc(-c3cnccn3)[n-]c2=O)C1 ZINC000012326996 181750979 /nfs/dbraw/zinc/75/09/79/181750979.db2.gz KDBKFXYKUJZXSN-UHFFFAOYSA-N -1 1 301.306 0.170 40 0 DCABMM O=C([O-])c1ccc2c(c1)[nH]c(=O)n(CCc1cnc[nH]1)c2=O ZINC000017024906 182068562 /nfs/dbraw/zinc/06/85/62/182068562.db2.gz KSHMVELCIICPJP-UHFFFAOYSA-N -1 1 300.274 0.354 40 0 DCABMM COc1cc(/C=C2/NC(=O)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000409011424 533471307 /nfs/dbraw/zinc/47/13/07/533471307.db2.gz HRBQDKKEZYMRDR-JGESFRBXSA-N -1 1 306.274 0.727 40 0 DCABMM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCN(C(=O)c2cnccn2)C1 ZINC000257320254 203044700 /nfs/dbraw/zinc/04/47/00/203044700.db2.gz VVYGLUBAIFCPNO-SECBINFHSA-N -1 1 321.362 0.233 40 0 DCABMM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCN(C(=O)c2cnccn2)C1 ZINC000257320254 203044703 /nfs/dbraw/zinc/04/47/03/203044703.db2.gz VVYGLUBAIFCPNO-SECBINFHSA-N -1 1 321.362 0.233 40 0 DCABMM Cc1ccc(Nc2nc3c(c(=O)[n-]2)[C@H](C(N)=O)CC(=O)N3)cc1 ZINC000040400553 183061801 /nfs/dbraw/zinc/06/18/01/183061801.db2.gz HOJVVRIWMDDLIX-SECBINFHSA-N -1 1 313.317 0.733 40 0 DCABMM O=C([O-])c1cnc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O ZINC000036034121 395721974 /nfs/dbraw/zinc/72/19/74/395721974.db2.gz OYCJEUWKXFGEIM-UHFFFAOYSA-N -1 1 314.345 0.790 40 0 DCABMM Cc1[n-][nH]c(=O)c1[C@@H]1CC(=C2C=Nc3ccccc32)NNC1=O ZINC000100326349 395763196 /nfs/dbraw/zinc/76/31/96/395763196.db2.gz TWXOBLJUIAHUDG-GFRZGADSSA-N -1 1 309.329 0.876 40 0 DCABMM CNC(=O)CC[C@@]1(OC)CCCN(C(=O)c2cncc([O-])c2)C1 ZINC000585278401 396644692 /nfs/dbraw/zinc/64/46/92/396644692.db2.gz SMATYHCVWWSCIW-INIZCTEOSA-N -1 1 321.377 0.935 40 0 DCABMM CNC(=O)C[C@]1(COC)CCCN1C(=O)c1cncc([O-])c1 ZINC000585277592 396644764 /nfs/dbraw/zinc/64/47/64/396644764.db2.gz NHRXTMAUIOLPMB-HNNXBMFYSA-N -1 1 307.350 0.545 40 0 DCABMM COc1cccc(C(=O)N2CCN([C@@H](C)C(=O)[O-])CC2)c1OC ZINC000321104986 159010547 /nfs/dbraw/zinc/01/05/47/159010547.db2.gz NEVICTRJCJOJPP-NSHDSACASA-N -1 1 322.361 0.935 40 0 DCABMM Cc1n[nH]cc1C(=O)N1CCC[C@@H]1c1[n-]ncc1S(C)(=O)=O ZINC000072388633 191147513 /nfs/dbraw/zinc/14/75/13/191147513.db2.gz SQVOOOAYVLWUSJ-SNVBAGLBSA-N -1 1 323.378 0.822 40 0 DCABMM Cc1n[nH]cc1C(=O)N1CCC[C@@H]1c1n[n-]cc1S(C)(=O)=O ZINC000072388633 191147516 /nfs/dbraw/zinc/14/75/16/191147516.db2.gz SQVOOOAYVLWUSJ-SNVBAGLBSA-N -1 1 323.378 0.822 40 0 DCABMM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCN(C(=O)Cn2cccn2)C1 ZINC000257334355 203055608 /nfs/dbraw/zinc/05/56/08/203055608.db2.gz YFNSPTOCSLYNAD-SNVBAGLBSA-N -1 1 323.378 0.026 40 0 DCABMM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCN(C(=O)Cn2cccn2)C1 ZINC000257334355 203055610 /nfs/dbraw/zinc/05/56/10/203055610.db2.gz YFNSPTOCSLYNAD-SNVBAGLBSA-N -1 1 323.378 0.026 40 0 DCABMM CCOC(=O)Cc1c(C)nc2nc(C(=O)OCC)[n-]n2c1=O ZINC000100069614 395762528 /nfs/dbraw/zinc/76/25/28/395762528.db2.gz FIYSTHQDVIEZRB-UHFFFAOYSA-N -1 1 308.294 0.008 40 0 DCABMM O=C([O-])COc1ccc(CN2CC[C@H]3OCC(=O)N[C@H]3C2)cc1 ZINC000257245993 396042502 /nfs/dbraw/zinc/04/25/02/396042502.db2.gz IRZNJSXLBUJAOQ-UONOGXRCSA-N -1 1 320.345 0.239 40 0 DCABMM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCCN(C(=O)c2cnco2)C1 ZINC000072386337 191145491 /nfs/dbraw/zinc/14/54/91/191145491.db2.gz RRLBDYHHYNNDDG-SECBINFHSA-N -1 1 324.362 0.821 40 0 DCABMM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCCN(C(=O)c2cnco2)C1 ZINC000072386337 191145492 /nfs/dbraw/zinc/14/54/92/191145492.db2.gz RRLBDYHHYNNDDG-SECBINFHSA-N -1 1 324.362 0.821 40 0 DCABMM O=C([O-])CN1CCOC[C@]2(CN(c3ccccc3)C(=O)CO2)C1 ZINC000096240235 395750923 /nfs/dbraw/zinc/75/09/23/395750923.db2.gz WWSYGDSQXZRZRO-MRXNPFEDSA-N -1 1 320.345 0.205 40 0 DCABMM O=C([O-])c1cnc(C(=O)N2CCC[C@H](c3n[nH]c(=O)o3)C2)cn1 ZINC000584782166 396623522 /nfs/dbraw/zinc/62/35/22/396623522.db2.gz MONVSEXREVXLMM-ZETCQYMHSA-N -1 1 319.277 0.283 40 0 DCABMM Cc1cc(=O)[n-]c([C@@H]2CN(C(=O)c3ccncn3)CCO2)n1 ZINC000257338928 203059386 /nfs/dbraw/zinc/05/93/86/203059386.db2.gz YZLHXELVMZDNDT-NSHDSACASA-N -1 1 301.306 0.494 40 0 DCABMM COC(=O)[C@H]1c2c([O-])c3c(=O)cc(CO)cc-3oc2C=C[C@@H]1O ZINC000000009082 415124720 /nfs/dbraw/zinc/12/47/20/415124720.db2.gz MPAKYMOQGZITTQ-ISVAXAHUSA-N -1 1 318.281 0.635 40 0 biogenic,in-vitro DCABMM Cn1nccc1C(=O)N1CC[C@H](c2n[n-]cc2S(C)(=O)=O)C1 ZINC000257291953 416335405 /nfs/dbraw/zinc/33/54/05/416335405.db2.gz QJJIPMZYLGJBOO-VIFPVBQESA-N -1 1 323.378 0.176 40 0 DCABMM Cn1nccc1C(=O)N1CC[C@H](c2[n-]ncc2S(C)(=O)=O)C1 ZINC000257291953 416335406 /nfs/dbraw/zinc/33/54/06/416335406.db2.gz QJJIPMZYLGJBOO-VIFPVBQESA-N -1 1 323.378 0.176 40 0 DCABMM CC(C)(C)N(CCNC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)[O-] ZINC000228980577 664794843 /nfs/dbraw/zinc/79/48/43/664794843.db2.gz RTXHZIOWUKTVJN-UHFFFAOYSA-N -1 1 316.289 0.012 40 0 DCABMM CCS(=O)(=O)N1CCC[C@@H](c2n[n-]cc2S(C)(=O)=O)C1 ZINC000072369549 191139389 /nfs/dbraw/zinc/13/93/89/191139389.db2.gz CELDNKLIRHFFRB-SECBINFHSA-N -1 1 321.424 0.342 40 0 DCABMM CCS(=O)(=O)N1CCC[C@@H](c2[n-]ncc2S(C)(=O)=O)C1 ZINC000072369549 191139391 /nfs/dbraw/zinc/13/93/91/191139391.db2.gz CELDNKLIRHFFRB-SECBINFHSA-N -1 1 321.424 0.342 40 0 DCABMM CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)C(=O)[O-] ZINC000218148121 257130827 /nfs/dbraw/zinc/13/08/27/257130827.db2.gz WGLFXCDUCVCZJN-WZRBSPASSA-N -1 1 313.331 0.098 40 0 DCABMM CCCNC(=O)N1CCc2nc(N3CCOCC3)[n-]c(=O)c2C1 ZINC000013564786 395688729 /nfs/dbraw/zinc/68/87/29/395688729.db2.gz IWETYXBJHAORTL-UHFFFAOYSA-N -1 1 321.381 0.084 40 0 DCABMM 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