smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(-c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)c(C)c1Cl ZINC000027925072 206020728 /nfs/dbraw/zinc/02/07/28/206020728.db2.gz PHAJFSGTLSNUCX-UHFFFAOYSA-N -1 3 379.844 4.082 10 0 GIAEHM COc1ccc(-c2cc(=O)[n-]c(Nc3ccc(C)cc3Br)n2)cc1 ZINC000057341460 523090007 /nfs/dbraw/zinc/09/00/07/523090007.db2.gz LPWHIWYQDCFINN-UHFFFAOYSA-N -1 3 386.249 4.260 10 0 GIAEHM COc1ccc(-c2cc(=O)[n-]c(Nc3ccc(OC(F)(F)F)cc3)n2)cc1 ZINC000057341780 523090181 /nfs/dbraw/zinc/09/01/81/523090181.db2.gz HOSANDRWYIEENU-UHFFFAOYSA-N -1 3 377.322 4.088 10 0 GIAEHM Cc1ccc(C[N-]S(=O)(=O)c2ccc(-c3cnc(C4CCC4)o3)s2)o1 ZINC000065004493 205206639 /nfs/dbraw/zinc/20/66/39/205206639.db2.gz JGYPABFTXOZKAS-UHFFFAOYSA-N -1 3 378.475 4.051 10 0 GIAEHM COc1ccc(-c2cc(=O)[n-]c(Nc3ccc(Br)c(C)c3)n2)cc1 ZINC000057341454 523089017 /nfs/dbraw/zinc/08/90/17/523089017.db2.gz XJIFBLMAEFBFNU-UHFFFAOYSA-N -1 3 386.249 4.260 10 0 GIAEHM COc1ccc(-c2cc(=O)[n-]c(Nc3ccc(Br)cc3F)n2)cc1 ZINC000057341457 523089957 /nfs/dbraw/zinc/08/99/57/523089957.db2.gz SGZKBSJUMWDOTH-UHFFFAOYSA-N -1 3 390.212 4.091 10 0 GIAEHM Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc(Br)c1[O-] ZINC000226243746 570935554 /nfs/dbraw/zinc/93/55/54/570935554.db2.gz BGQGNBSYBRBEOV-UHFFFAOYSA-N -1 3 399.697 4.243 10 0 GIAEHM CSc1ncc(Cl)c(C(=O)[N-]c2ncc(C(F)(F)F)cc2Cl)n1 ZINC000040803641 205073315 /nfs/dbraw/zinc/07/33/15/205073315.db2.gz WVWIETFWVXNIID-UHFFFAOYSA-N -1 3 383.182 4.171 10 0 GIAEHM O=S(=O)([N-]c1ccc(-n2cc(Cl)cn2)cc1)c1ccc2ccccc2c1 ZINC000028220261 206033147 /nfs/dbraw/zinc/03/31/47/206033147.db2.gz BNPLHBQCSZDFEH-UHFFFAOYSA-N -1 3 383.860 4.480 10 0 GIAEHM COc1ccc(-c2cc(=O)[n-]c(NCc3ccc(C(F)(F)F)cc3)n2)cc1 ZINC000057341867 523088716 /nfs/dbraw/zinc/08/87/16/523088716.db2.gz NWLABLCGARKQOV-UHFFFAOYSA-N -1 3 375.350 4.076 10 0 GIAEHM Cc1nc([N-]c2ncnc(Oc3ccc(Br)cc3)c2N)sc1C ZINC000040783159 205072563 /nfs/dbraw/zinc/07/25/63/205072563.db2.gz ORJFYDXJNIQKGG-UHFFFAOYSA-N -1 3 392.282 4.431 10 0 GIAEHM Cc1cc(NC(=O)c2cccc(Br)c2)cc(Br)c1[O-] ZINC000226242847 570935117 /nfs/dbraw/zinc/93/51/17/570935117.db2.gz MGZSRJXDGSMNLT-UHFFFAOYSA-N -1 3 385.055 4.478 10 0 GIAEHM C[C@H](Nc1ccc(F)c([N-]S(C)(=O)=O)c1)c1ccc(Br)s1 ZINC000038003031 207250103 /nfs/dbraw/zinc/25/01/03/207250103.db2.gz APIQHVGCTUGPQD-QMMMGPOBSA-N -1 3 393.303 4.194 10 0 GIAEHM COc1cccc(-c2cc(=O)[n-]c(Nc3ccc(Br)c(C)c3)n2)c1 ZINC000057341434 525697662 /nfs/dbraw/zinc/69/76/62/525697662.db2.gz HJRAJEWPPWKZCH-UHFFFAOYSA-N -1 3 386.249 4.260 10 0 GIAEHM Cc1c(C(=O)Nc2ccccc2)sc2[n-]c(Cc3ccccc3F)nc(=O)c12 ZINC000020370125 207190133 /nfs/dbraw/zinc/19/01/33/207190133.db2.gz VYOKZLZJSFVNEO-UHFFFAOYSA-N -1 3 393.443 4.275 10 0 GIAEHM COc1ccc(CSCC(=O)[N-]c2oncc2-c2ccc(OC)cc2)cc1 ZINC000022667962 207259269 /nfs/dbraw/zinc/25/92/69/207259269.db2.gz WCRAAPUVIBOBMF-UHFFFAOYSA-N -1 3 384.457 4.231 10 0 GIAEHM COc1cccc(-c2cc(=O)[n-]c(Nc3ccc(Br)cc3F)n2)c1 ZINC000057341435 525699306 /nfs/dbraw/zinc/69/93/06/525699306.db2.gz IJLYFHGYTWFJAA-UHFFFAOYSA-N -1 3 390.212 4.091 10 0 GIAEHM COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2nc([O-])cs2)cc1 ZINC000072412827 208018975 /nfs/dbraw/zinc/01/89/75/208018975.db2.gz BGGNHDDNOKPDMN-KRWDZBQOSA-N -1 3 385.876 4.129 10 0 GIAEHM Cc1cc(NC(=S)NC(=O)c2ccccc2Cl)cc(Br)c1[O-] ZINC000226243675 570935668 /nfs/dbraw/zinc/93/56/68/570935668.db2.gz DZGJHVQRSXYHNK-UHFFFAOYSA-N -1 3 399.697 4.243 10 0 GIAEHM C[C@H](c1ccco1)N(C)Cc1ccc(-c2nc3c(c(=O)[n-]2)CCCCC3)cc1 ZINC000020856759 207216762 /nfs/dbraw/zinc/21/67/62/207216762.db2.gz JHZRCKVPHGYWEP-MRXNPFEDSA-N -1 3 377.488 4.492 10 0 GIAEHM CCOc1cc([C@H]2NCCc3cc(OCC)c(OCC)cc32)cc(Cl)c1[O-] ZINC000019848100 208812423 /nfs/dbraw/zinc/81/24/23/208812423.db2.gz IFUQBAKVTWMUSZ-HXUWFJFHSA-N -1 3 391.895 4.477 10 0 GIAEHM COc1cccc(-c2cc(=O)[n-]c(Nc3ccc(OC(F)(F)F)cc3)n2)c1 ZINC000057341635 525698733 /nfs/dbraw/zinc/69/87/33/525698733.db2.gz GYDDYZFNQVGTRZ-UHFFFAOYSA-N -1 3 377.322 4.088 10 0 GIAEHM CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)no2)cc1 ZINC000003819496 560189796 /nfs/dbraw/zinc/18/97/96/560189796.db2.gz SHQNRSGKLNMHOS-UHFFFAOYSA-N -1 3 391.471 4.119 10 0 in-vitro GIAEHM CN(Cc1ccccc1)Cc1ccc(-c2nc(-c3ccncc3)cc(=O)[n-]2)cc1 ZINC000019143423 207104025 /nfs/dbraw/zinc/10/40/25/207104025.db2.gz HWMXMPKCLMTMKD-UHFFFAOYSA-N -1 3 382.467 4.131 10 0 GIAEHM COc1cccc(-c2cc(=O)[n-]c(NCc3cccc(C(F)(F)F)c3)n2)c1 ZINC000057341722 525697839 /nfs/dbraw/zinc/69/78/39/525697839.db2.gz ANFMJYHFYVWNJX-UHFFFAOYSA-N -1 3 375.350 4.076 10 0 GIAEHM CC(C)CN(CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@H](C)C2)CC(C)C ZINC000020342148 207187800 /nfs/dbraw/zinc/18/78/00/207187800.db2.gz GOUPMSNBTDTIAT-AWEZNQCLSA-N -1 3 380.554 4.124 10 0 GIAEHM O=C([N-]c1ncn(Cc2cccc(Cl)c2)n1)c1cc(F)c(F)cc1Cl ZINC000032647673 208990160 /nfs/dbraw/zinc/99/01/60/208990160.db2.gz KHMBYFRCTQJQRS-UHFFFAOYSA-N -1 3 383.185 4.164 10 0 GIAEHM COc1ccc(-c2cc(=O)[n-]c(Nc3ccc(F)cc3Br)n2)cc1 ZINC000057341468 523089754 /nfs/dbraw/zinc/08/97/54/523089754.db2.gz XILGNQAOHMGQMM-UHFFFAOYSA-N -1 3 390.212 4.091 10 0 GIAEHM Cc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)cc(Br)c1[O-] ZINC000226243711 570935568 /nfs/dbraw/zinc/93/55/68/570935568.db2.gz SIYXKDAECCCCLV-UHFFFAOYSA-N -1 3 399.697 4.243 10 0 GIAEHM Cc1ccsc1C(C(=O)CCN1CCC[C@H](C(=O)[O-])C1)c1sccc1C ZINC000077301640 212058645 /nfs/dbraw/zinc/05/86/45/212058645.db2.gz OEDNVFDJXRIEJE-HNNXBMFYSA-N -1 3 391.558 4.314 10 0 in-vitro GIAEHM COC(=O)c1cc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)ccc1[O-] ZINC000095080563 211218786 /nfs/dbraw/zinc/21/87/86/211218786.db2.gz CTTFXICXGSXPRG-UHFFFAOYSA-N -1 3 389.451 4.064 10 0 GIAEHM COc1ccc(C2=NN(c3nc([O-])cs3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000072412565 211114675 /nfs/dbraw/zinc/11/46/75/211114675.db2.gz ZJGVRTUMQUFUOX-KRWDZBQOSA-N -1 3 385.876 4.129 10 0 GIAEHM O=C([O-])c1cc(NCC2CCN(Cc3cccc(F)c3)CC2)nc2ccccc21 ZINC000021715264 210390024 /nfs/dbraw/zinc/39/00/24/210390024.db2.gz NZFUPLZVZOXYTB-UHFFFAOYSA-N -1 3 393.462 4.396 10 0 GIAEHM COc1cccc(-c2cc(=O)[n-]c(NCc3ccc(C(F)(F)F)cc3)n2)c1 ZINC000057341727 525697975 /nfs/dbraw/zinc/69/79/75/525697975.db2.gz YPQOGDWGGUCKDE-UHFFFAOYSA-N -1 3 375.350 4.076 10 0 GIAEHM COc1ccc(-c2cc(=O)[n-]c(NCc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000057341860 523087997 /nfs/dbraw/zinc/08/79/97/523087997.db2.gz DDCMQFDSRHBRCL-UHFFFAOYSA-N -1 3 375.350 4.076 10 0 GIAEHM CCc1ccc(C(=O)NC(=S)Nc2cc(C)c([O-])c(Br)c2)cc1 ZINC000226243591 570935729 /nfs/dbraw/zinc/93/57/29/570935729.db2.gz FCSNVAMUEPYDKW-UHFFFAOYSA-N -1 3 393.306 4.152 10 0 GIAEHM COc1ccc(C2=NN(c3nc([O-])cs3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000072412566 211114572 /nfs/dbraw/zinc/11/45/72/211114572.db2.gz ZJGVRTUMQUFUOX-QGZVFWFLSA-N -1 3 385.876 4.129 10 0 GIAEHM COc1ccc(Nc2ncnc([N-]c3nc4ccc(C)cc4s3)c2N)cc1 ZINC000040782558 210795388 /nfs/dbraw/zinc/79/53/88/210795388.db2.gz WORKCYHZRBOUIT-UHFFFAOYSA-N -1 3 378.461 4.473 10 0 GIAEHM COc1cccc(-c2cc(=O)[n-]c(NCc3ccccc3C(F)(F)F)n2)c1 ZINC000057341713 525699061 /nfs/dbraw/zinc/69/90/61/525699061.db2.gz SEKKJAAIURWEQY-UHFFFAOYSA-N -1 3 375.350 4.076 10 0 GIAEHM O=c1c2cc(Cl)ccc2[n-]c(=S)n1C1CCN(Cc2ccccc2)CC1 ZINC000073659603 527460213 /nfs/dbraw/zinc/46/02/13/527460213.db2.gz DPUFPKCQZIRNCT-UHFFFAOYSA-N -1 3 385.920 4.176 10 0 GIAEHM COc1cccc(-c2cc(=O)[n-]c(Nc3ccc(C)cc3Br)n2)c1 ZINC000057341438 525698154 /nfs/dbraw/zinc/69/81/54/525698154.db2.gz QLVJZKUHVWAADN-UHFFFAOYSA-N -1 3 386.249 4.260 10 0 GIAEHM Cc1ccc(C(=O)CSc2nnc([N-]C(=O)c3cccs3)s2)cc1 ZINC000006837073 570639641 /nfs/dbraw/zinc/63/96/41/570639641.db2.gz FBKWVJIWOQTUBM-UHFFFAOYSA-N -1 3 375.500 4.135 10 0 GIAEHM CN(Cc1cccs1)Cc1cccc(-c2nc(-c3cccnc3)cc(=O)[n-]2)c1 ZINC000019300959 210239688 /nfs/dbraw/zinc/23/96/88/210239688.db2.gz IAHSQDOOKNDJNG-UHFFFAOYSA-N -1 3 388.496 4.192 10 0 GIAEHM CCOC(=O)c1cc([O-])c2c(OCc3ccccc3)cc(OC)c(OC)c2c1 ZINC000095937650 211284201 /nfs/dbraw/zinc/28/42/01/211284201.db2.gz FQBYVFPAPIUZOL-UHFFFAOYSA-N -1 3 382.412 4.318 10 0 GIAEHM COc1cc(/C=C\c2noc(-c3ccccc3[O-])n2)cc(Br)c1O ZINC000096482274 211342929 /nfs/dbraw/zinc/34/29/29/211342929.db2.gz AAOUJZIBNGNXPI-SREVYHEPSA-N -1 3 389.205 4.089 10 0 GIAEHM CC(=O)O[C@]1(C)CC(=O)c2c([O-])c3c(O)cc(OCC=C(C)C)cc3cc2C1 ZINC000013480351 291135214 /nfs/dbraw/zinc/13/52/14/291135214.db2.gz JZZYGSWFNIPCJJ-QFIPXVFZSA-N -1 3 384.428 4.047 10 0 biogenic,in-vitro GIAEHM CC(=O)O[C@]1(C)CC(=O)c2c(O)c3c([O-])cc(OCC=C(C)C)cc3cc2C1 ZINC000013480351 291135217 /nfs/dbraw/zinc/13/52/17/291135217.db2.gz JZZYGSWFNIPCJJ-QFIPXVFZSA-N -1 3 384.428 4.047 10 0 biogenic,in-vitro GIAEHM COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[n-]c2c1Br ZINC000095803806 222360485 /nfs/dbraw/zinc/36/04/85/222360485.db2.gz ARAQVIVZUIBJRY-UHFFFAOYSA-N -1 3 394.294 4.243 10 0 GIAEHM COc1ccc(-c2cc(=O)[n-]c(NCc3ccccc3C(F)(F)F)n2)cc1 ZINC000057341849 523088523 /nfs/dbraw/zinc/08/85/23/523088523.db2.gz FWUSIVVNWHQIHU-UHFFFAOYSA-N -1 3 375.350 4.076 10 0 GIAEHM COc1cccc(-c2cc(=O)[n-]c(Nc3ccc(F)cc3Br)n2)c1 ZINC000057341450 525698219 /nfs/dbraw/zinc/69/82/19/525698219.db2.gz MLRKEQNARYWCLK-UHFFFAOYSA-N -1 3 390.212 4.091 10 0 GIAEHM Cc1cc(OCC(=O)Nc2cc(C)c([O-])c(Br)c2)ccc1Cl ZINC000226243248 570935067 /nfs/dbraw/zinc/93/50/67/570935067.db2.gz ASXDJQAIWCNMPX-UHFFFAOYSA-N -1 3 384.657 4.442 10 0 GIAEHM COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2nc([O-])cs2)cc1 ZINC000072412828 222258003 /nfs/dbraw/zinc/25/80/03/222258003.db2.gz BGGNHDDNOKPDMN-QGZVFWFLSA-N -1 3 385.876 4.129 10 0 GIAEHM Cc1cc(NC(=O)c2ccccc2Br)cc(Br)c1[O-] ZINC000226242832 570935191 /nfs/dbraw/zinc/93/51/91/570935191.db2.gz FJMYZOCDVWLFJK-UHFFFAOYSA-N -1 3 385.055 4.478 10 0 GIAEHM O=C1[N-]C(=O)C(CSCC2CCCCC2)(CSCC2CCCCC2)N1 ZINC000005840406 212147562 /nfs/dbraw/zinc/14/75/62/212147562.db2.gz FUIUFQXRLLQBGS-UHFFFAOYSA-N -1 3 384.611 4.192 10 0 GIAEHM CC(C)(C)c1ccc([N-]S(=O)(=O)c2ccc(N3CCCCC3=O)cc2)cc1 ZINC000012198942 221166984 /nfs/dbraw/zinc/16/69/84/221166984.db2.gz HELVTJSZMPIWJR-UHFFFAOYSA-N -1 3 386.517 4.302 10 0 GIAEHM CCOc1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003644270 212146281 /nfs/dbraw/zinc/14/62/81/212146281.db2.gz IDAVGKCQCDLMJO-UHFFFAOYSA-N -1 3 396.454 4.330 10 0 GIAEHM CCOc1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003644270 212146284 /nfs/dbraw/zinc/14/62/84/212146284.db2.gz IDAVGKCQCDLMJO-UHFFFAOYSA-N -1 3 396.454 4.330 10 0 GIAEHM Cc1cc(NC(=O)COc2ccc(Cl)cc2C)cc(Br)c1[O-] ZINC000226243270 570935585 /nfs/dbraw/zinc/93/55/85/570935585.db2.gz LWMQIZOUMJKCGA-UHFFFAOYSA-N -1 3 384.657 4.442 10 0 GIAEHM Cc1cc(NC(=O)c2ccc(Br)cc2)cc(Br)c1[O-] ZINC000226242890 222704628 /nfs/dbraw/zinc/70/46/28/222704628.db2.gz VTKGUTZJHKHJDV-UHFFFAOYSA-N -1 3 385.055 4.478 10 0 GIAEHM