smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name ONc1ncnc2[nH]c(-c3cscn3)nc21 ZINC000169324885 183172732 /nfs/dbraw/zinc/17/27/32/183172732.db2.gz WQUYKXQMCGLEHS-UHFFFAOYSA-N -1 1 234.244 1.278 1 0 BDAFMM COc1cc2occc(=O)c2c([O-])c1OC ZINC000072109279 175029012 /nfs/dbraw/zinc/02/90/12/175029012.db2.gz YZBKMZJFKYGNON-UHFFFAOYSA-N -1 1 222.196 1.516 1 0 in-vitro BDAFMM Cc1ccccc1CNC(=O)C=C(O)C(=O)[O-] ZINC000101112741 179277088 /nfs/dbraw/zinc/27/70/88/179277088.db2.gz DZSCTNNUMXVLBC-POHAHGRESA-N -1 1 235.239 1.138 1 0 BDAFMM COc1cc2oc(C)cc(=O)c2c([O-])c1OC ZINC000014814600 175029287 /nfs/dbraw/zinc/02/92/87/175029287.db2.gz PJCFJNHVNWMRPD-UHFFFAOYSA-N -1 1 236.223 1.824 1 0 biogenic,in-vitro BDAFMM CCC(=O)C1=C([O-])C(C)(C)C(=O)C(C)(C)C1=O ZINC000014764778 574413654 /nfs/dbraw/zinc/41/36/54/574413654.db2.gz IZVWNTVILPFEDY-UHFFFAOYSA-N -1 1 238.283 1.355 1 0 endogenous,in-man BDAFMM CCCCCC1(CC)C(=O)[N-]C(=O)NC1=O ZINC000001712480 187241930 /nfs/dbraw/zinc/24/19/30/187241930.db2.gz XYGXSCVUMIDZRR-UHFFFAOYSA-N -1 1 226.276 1.329 1 0 BDAFMM C/C(=C1/NC(=S)[N-]C1=O)c1ccc(F)cc1 ZINC000102950905 187291352 /nfs/dbraw/zinc/29/13/52/187291352.db2.gz XIBHHSKRZRVSRC-TWGQIWQCSA-N -1 1 236.271 1.561 1 0 BDAFMM Cc1cccc(CNC(=O)C=C(O)C(=O)[O-])c1 ZINC000101434090 179085737 /nfs/dbraw/zinc/08/57/37/179085737.db2.gz JNQFUFCVQSHFJH-POHAHGRESA-N -1 1 235.239 1.138 1 0 BDAFMM C1CCC2(C1)[C@@H]1c3[nH]nc(-c4nnn[n-]4)c3C[C@@H]12 ZINC000049792668 188125429 /nfs/dbraw/zinc/12/54/29/188125429.db2.gz ZUADEZLTQJTWKW-YUMQZZPRSA-N -1 1 242.286 1.420 1 0 BDAFMM C1CCC2(C1)[C@@H]1c3[nH]nc(-c4nn[n-]n4)c3C[C@@H]12 ZINC000049792668 188125431 /nfs/dbraw/zinc/12/54/31/188125431.db2.gz ZUADEZLTQJTWKW-YUMQZZPRSA-N -1 1 242.286 1.420 1 0 BDAFMM CCC[C@@H](C[P@](=O)([O-])[C@@H](C)[NH3+])C(=O)[O-] ZINC000013541980 169385920 /nfs/dbraw/zinc/38/59/20/169385920.db2.gz BVIPQRJTEGTIEV-BQBZGAKWSA-N -1 1 223.209 1.062 1 0 BDAFMM CN1C[C@H]2ON=C(c3ccc(C(=O)[O-])cc3)[C@@H]2C1 ZINC000073196941 173200556 /nfs/dbraw/zinc/20/05/56/173200556.db2.gz AXCIGOIFMLKPAD-GHMZBOCLSA-N -1 1 246.266 1.049 1 0 BDAFMM Cc1cc(=O)[n-]c(N2N=C3CCCCC3C2=O)n1 ZINC000101709579 178201897 /nfs/dbraw/zinc/20/18/97/178201897.db2.gz NPHLOKKMWDQHKG-UHFFFAOYSA-N -1 1 246.270 1.261 1 0 BDAFMM Cc1nn(-c2ccccc2F)cc1-c1nn[n-]n1 ZINC000096938406 180331376 /nfs/dbraw/zinc/33/13/76/180331376.db2.gz REKCKNFNVKNRBE-UHFFFAOYSA-N -1 1 244.233 1.500 1 0 BDAFMM O=C(CC1=CCCNC1=O)c1ccc([O-])cc1 ZINC000013462431 560217110 /nfs/dbraw/zinc/21/71/10/560217110.db2.gz OPXGVSONLRUDAA-UHFFFAOYSA-N -1 1 231.251 1.411 1 0 biogenic,in-vitro BDAFMM O=C1[N-]C(=S)NC1=C1CCOc2ccccc21 ZINC000102950385 188151017 /nfs/dbraw/zinc/15/10/17/188151017.db2.gz KARDPIZZFWIKGS-NTMALXAHSA-N -1 1 246.291 1.185 1 0 BDAFMM O=C1[N-]C(=S)NC1=Cc1sccc1Cl ZINC000102948978 188151074 /nfs/dbraw/zinc/15/10/74/188151074.db2.gz NDWXSWXKSISVTN-HYXAFXHYSA-N -1 1 244.728 1.747 1 0 BDAFMM CCCC[C@@H]1[C@H]2Cc3c(-c4nnn[n-]4)n[nH]c3[C@@H]12 ZINC000049793325 169014727 /nfs/dbraw/zinc/01/47/27/169014727.db2.gz VYWKYLOLYLNJFO-BHNWBGBOSA-N -1 1 244.302 1.666 1 0 BDAFMM CCCC[C@@H]1[C@H]2Cc3c(-c4nn[n-]n4)n[nH]c3[C@@H]12 ZINC000049793325 169014728 /nfs/dbraw/zinc/01/47/28/169014728.db2.gz VYWKYLOLYLNJFO-BHNWBGBOSA-N -1 1 244.302 1.666 1 0 BDAFMM O=c1cc(COc2cc(F)cc(F)c2)[n-][nH]1 ZINC000095554652 183257400 /nfs/dbraw/zinc/25/74/00/183257400.db2.gz URMQKRJNQZRAGH-UHFFFAOYSA-N -1 1 226.182 1.973 1 0 BDAFMM Cc1nn(-c2ccc(F)cc2)cc1-c1nn[n-]n1 ZINC000096938407 180327973 /nfs/dbraw/zinc/32/79/73/180327973.db2.gz WMLQTOXBNXSJHG-UHFFFAOYSA-N -1 1 244.233 1.500 1 0 BDAFMM C/C(=C\Cc1cc2ccc(=O)oc2cc1[O-])CO ZINC000014506889 188081845 /nfs/dbraw/zinc/08/18/45/188081845.db2.gz JUOLTTLEQHQQED-XNWCZRBMSA-N -1 1 246.262 1.980 1 0 BDAFMM CCCC[C@H]1Cc2[nH]nc(-c3nnn[n-]3)c2C1 ZINC000036373548 188112275 /nfs/dbraw/zinc/11/22/75/188112275.db2.gz UVZITGSILYMIFF-SSDOTTSWSA-N -1 1 232.291 1.495 1 0 BDAFMM CCCC[C@H]1Cc2[nH]nc(-c3nn[n-]n3)c2C1 ZINC000036373548 188112277 /nfs/dbraw/zinc/11/22/77/188112277.db2.gz UVZITGSILYMIFF-SSDOTTSWSA-N -1 1 232.291 1.495 1 0 BDAFMM CC=C[C@@H]1[C@H]2Cc3c(-c4nnn[n-]4)n[nH]c3[C@H]21 ZINC000049112490 188124902 /nfs/dbraw/zinc/12/49/02/188124902.db2.gz LUCHJPWHYQGXLE-RCBDLTNLSA-N -1 1 228.259 1.052 1 0 BDAFMM CC=C[C@@H]1[C@H]2Cc3c(-c4nn[n-]n4)n[nH]c3[C@H]21 ZINC000049112490 188124904 /nfs/dbraw/zinc/12/49/04/188124904.db2.gz LUCHJPWHYQGXLE-RCBDLTNLSA-N -1 1 228.259 1.052 1 0 BDAFMM COc1cc([O-])c2c(=O)c(CO)c(C)oc2c1 ZINC000013484886 188218804 /nfs/dbraw/zinc/21/88/04/188218804.db2.gz VNPAXPBNMQPWKD-UHFFFAOYSA-N -1 1 236.223 1.308 1 0 BDAFMM C/C(=C/Cc1cc2ccc(=O)oc2cc1[O-])CO ZINC000095914298 560055835 /nfs/dbraw/zinc/05/58/35/560055835.db2.gz JUOLTTLEQHQQED-MBXJOHMKSA-N -1 1 246.262 1.980 1 0 biogenic,in-vitro BDAFMM Cc1ncc(CO)c(Br)c1[O-] ZINC000169331473 180159903 /nfs/dbraw/zinc/15/99/03/180159903.db2.gz LXAOESWOIHHOLU-UHFFFAOYSA-N -1 1 218.050 1.350 1 0 BDAFMM O=C([O-])C(C(=O)O)[C@@H]1CC/C=C/CCC1 ZINC000169359186 188338618 /nfs/dbraw/zinc/33/86/18/188338618.db2.gz YTNDGIXOZCDSOT-FHKCNRDCSA-N -1 1 212.245 1.908 1 0 BDAFMM CCC(=O)c1c([O-])cc(O)c(C(=O)CC)c1O ZINC000013650344 168253458 /nfs/dbraw/zinc/25/34/58/168253458.db2.gz MAULNQUCMOQLDU-UHFFFAOYSA-N -1 1 238.239 1.989 1 0 BDAFMM COc1cc2[nH]c([O-])c(C=O)c2cc1OC ZINC000005639737 175018510 /nfs/dbraw/zinc/01/85/10/175018510.db2.gz QOPFBLLAUXGIGM-UHFFFAOYSA-N -1 1 221.212 1.703 1 0 BDAFMM C=C1N=NC([O-])=C1NNc1ccccc1OC ZINC000013132489 175338975 /nfs/dbraw/zinc/33/89/75/175338975.db2.gz UPBPQRJQBBFHFG-UHFFFAOYSA-N -1 1 232.243 1.836 3 0 BDAFMM Cc1ccc(/C=C2\NC(=O)[N-]C2=O)c(F)c1F ZINC000040861138 178356162 /nfs/dbraw/zinc/35/61/62/178356162.db2.gz QPEAYFLGQZDWGK-DAXSKMNVSA-N -1 1 238.193 1.454 1 0 BDAFMM CC(C)C[C@H]1[C@H]2Cc3c(-c4nnn[n-]4)n[nH]c3[C@H]21 ZINC000049036575 188297576 /nfs/dbraw/zinc/29/75/76/188297576.db2.gz ZNSMRESAJQMQFB-OOZYFLPDSA-N -1 1 244.302 1.522 1 0 BDAFMM CC(C)C[C@H]1[C@H]2Cc3c(-c4nn[n-]n4)n[nH]c3[C@H]21 ZINC000049036575 188297577 /nfs/dbraw/zinc/29/75/77/188297577.db2.gz ZNSMRESAJQMQFB-OOZYFLPDSA-N -1 1 244.302 1.522 1 0 BDAFMM Cc1nc2ccc(F)cc2c2c1C(=O)[N-]C2=O ZINC000014947193 180093334 /nfs/dbraw/zinc/09/33/34/180093334.db2.gz CZNSBTYKDOQEGT-UHFFFAOYSA-N -1 1 230.198 1.566 1 0 BDAFMM COc1cc2oc(CO)cc(=O)c2c([O-])c1C ZINC000103237820 175029080 /nfs/dbraw/zinc/02/90/80/175029080.db2.gz XFEMHOWGRYGXDK-UHFFFAOYSA-N -1 1 236.223 1.308 1 0 biogenic,in-vitro BDAFMM COc1cc2oc(CO)cc([O-])c-2c(=O)c1C ZINC000103237820 175029081 /nfs/dbraw/zinc/02/90/81/175029081.db2.gz XFEMHOWGRYGXDK-UHFFFAOYSA-N -1 1 236.223 1.308 1 0 biogenic,in-vitro BDAFMM Cc1ccc(-c2c[nH]n3c2nc(=O)[n-]c3=O)cc1 ZINC000096928228 178328915 /nfs/dbraw/zinc/32/89/15/178328915.db2.gz PXEUGOQGENISGF-UHFFFAOYSA-N -1 1 242.238 1.099 1 0 BDAFMM O=c1nc([O-])sc(-c2ccc(Cl)cc2)n1 ZINC000003612459 183008436 /nfs/dbraw/zinc/00/84/36/183008436.db2.gz NNDRJWMWXOELRQ-UHFFFAOYSA-N -1 1 240.671 1.512 1 0 BDAFMM O=c1nc([O-])nc(-c2ccc(Cl)cc2)s1 ZINC000003612459 183008439 /nfs/dbraw/zinc/00/84/39/183008439.db2.gz NNDRJWMWXOELRQ-UHFFFAOYSA-N -1 1 240.671 1.512 1 0 BDAFMM CCCOc1ccc([C@H](O)[P@](=O)([O-])O)cc1 ZINC000013441057 169322310 /nfs/dbraw/zinc/32/23/10/169322310.db2.gz JTECNKCKOOKXDW-SNVBAGLBSA-N -1 1 246.199 1.644 1 0 BDAFMM CN1C[C@@H]2ON=C(c3ccc(C(=O)[O-])cc3)[C@@H]2C1 ZINC000169358485 173197409 /nfs/dbraw/zinc/19/74/09/173197409.db2.gz AXCIGOIFMLKPAD-MNOVXSKESA-N -1 1 246.266 1.049 1 0 BDAFMM CCCOc1ccc([C@@H](O)[P@](=O)([O-])O)cc1 ZINC000013441055 169321729 /nfs/dbraw/zinc/32/17/29/169321729.db2.gz JTECNKCKOOKXDW-JTQLQIEISA-N -1 1 246.199 1.644 1 0 BDAFMM Cc1nn(-c2cccc(F)c2)cc1-c1nn[n-]n1 ZINC000096938408 180328744 /nfs/dbraw/zinc/32/87/44/180328744.db2.gz HEQRWHSZLZHAAH-UHFFFAOYSA-N -1 1 244.233 1.500 1 0 BDAFMM CCc1ccc2c(c1)[nH]c(=O)c(=O)cc2[O-] ZINC000013760366 188280148 /nfs/dbraw/zinc/28/01/48/188280148.db2.gz FPLGJFSMGRDPES-UHFFFAOYSA-N -1 1 217.224 1.156 1 0 in-vivo BDAFMM CC(C)C[C@@H]1[C@H]2Cc3c(-c4nnn[n-]4)n[nH]c3[C@@H]12 ZINC000049036577 188298117 /nfs/dbraw/zinc/29/81/17/188298117.db2.gz ZNSMRESAJQMQFB-BHNWBGBOSA-N -1 1 244.302 1.522 1 0 BDAFMM CC(C)C[C@@H]1[C@H]2Cc3c(-c4nn[n-]n4)n[nH]c3[C@@H]12 ZINC000049036577 188298120 /nfs/dbraw/zinc/29/81/20/188298120.db2.gz ZNSMRESAJQMQFB-BHNWBGBOSA-N -1 1 244.302 1.522 1 0 BDAFMM O=C1[N-]C(=S)NC1=CC=Cc1ccco1 ZINC000102950908 188324132 /nfs/dbraw/zinc/32/41/32/188324132.db2.gz ZPLTXPHOAOERFT-ZWGQKFFPSA-N -1 1 220.253 1.181 1 0 BDAFMM CCCSC([O-])=NC(=O)c1csnn1 ZINC000103213573 169334617 /nfs/dbraw/zinc/33/46/17/169334617.db2.gz IZPWKRFZNXHZPB-UHFFFAOYSA-N -1 1 231.302 1.531 1 0 BDAFMM CCCSC(=O)[N-]C(=O)c1csnn1 ZINC000103213573 169334619 /nfs/dbraw/zinc/33/46/19/169334619.db2.gz IZPWKRFZNXHZPB-UHFFFAOYSA-N -1 1 231.302 1.531 1 0 BDAFMM CCC(=O)c1cc(OC)c([O-])c(OC)c1O ZINC000014762076 560225645 /nfs/dbraw/zinc/22/56/45/560225645.db2.gz DMZJXYVZVWKSFA-UHFFFAOYSA-N -1 1 226.228 1.708 1 0 in-vitro BDAFMM O=C(Cc1cc([O-])cc(=O)o1)c1ccccc1 ZINC000101473546 182032894 /nfs/dbraw/zinc/03/28/94/182032894.db2.gz RFFLYLBDOCPBGG-UHFFFAOYSA-N -1 1 230.219 1.771 1 0 BDAFMM COc1cc([O-])cc(O)c1C(=O)C(C)C ZINC000014593858 175005203 /nfs/dbraw/zinc/00/52/03/175005203.db2.gz BONNBLZTHDEOEP-UHFFFAOYSA-N -1 1 210.229 1.945 1 0 biogenic,in-vitro BDAFMM Cc1cc(C[C@H](C(=O)[O-])c2cnc[nH]2)cnc1N ZINC000013974135 178056697 /nfs/dbraw/zinc/05/66/97/178056697.db2.gz XKXDTPUXXDHNME-VIFPVBQESA-N -1 1 246.270 1.106 1 0 BDAFMM COc1cccc(N(C)Cc2cc(=O)[nH][n-]2)c1 ZINC000095581575 175274867 /nfs/dbraw/zinc/27/48/67/175274867.db2.gz IZFJTTXEPVDPPH-UHFFFAOYSA-N -1 1 233.271 1.760 1 0 BDAFMM Cc1cc(C[C@@H](C(=O)[O-])c2cnc[nH]2)cnc1N ZINC000001492045 178053381 /nfs/dbraw/zinc/05/33/81/178053381.db2.gz XKXDTPUXXDHNME-SECBINFHSA-N -1 1 246.270 1.106 1 0 BDAFMM CCOC(=O)[C@H]1C(=O)CC(=O)[C@H]2CCCC[C@H]12 ZINC000102955179 170278642 /nfs/dbraw/zinc/27/86/42/170278642.db2.gz MPDGNQLGWZNXNN-HOTUBEGUSA-N -1 1 238.283 1.514 1 0 BDAFMM CCOC(=O)[C@H]1C(=O)CC(=O)[C@H]2CCCC[C@@H]12 ZINC000102955175 170279111 /nfs/dbraw/zinc/27/91/11/170279111.db2.gz MPDGNQLGWZNXNN-YGOYTEALSA-N -1 1 238.283 1.514 1 0 BDAFMM O=C(C[P@@](=O)([O-])O)OC1CCCCC1 ZINC000031439992 182006698 /nfs/dbraw/zinc/00/66/98/182006698.db2.gz QMRILZGPVAIQIT-UHFFFAOYSA-N -1 1 222.177 1.040 1 0 BDAFMM O=c1cc(CN2CCc3ccccc32)[n-][nH]1 ZINC000095585722 183256444 /nfs/dbraw/zinc/25/64/44/183256444.db2.gz SIXQJEJRQDGDDC-UHFFFAOYSA-N -1 1 215.256 1.678 1 0 BDAFMM O=c1cc(O)nc2c(-c3cccnc3)c[n-]n21 ZINC000071475495 183260487 /nfs/dbraw/zinc/26/04/87/183260487.db2.gz GSWVYYXDNVSEAU-UHFFFAOYSA-N -1 1 228.211 1.203 1 0 BDAFMM CCC[C@@H](CC)C1(CC)C(=O)[N-]C(=O)NC1=O ZINC000004214417 169375358 /nfs/dbraw/zinc/37/53/58/169375358.db2.gz ZLUNGGZJSQDFPH-MRVPVSSYSA-N -1 1 240.303 1.575 1 0 in-man BDAFMM COc1cc([O-])c2c(=O)cc(C)oc2c1OC ZINC000014814608 560226527 /nfs/dbraw/zinc/22/65/27/560226527.db2.gz ORWCVNGFNATXCY-UHFFFAOYSA-N -1 1 236.223 1.824 1 0 biogenic,in-vitro BDAFMM CCOC(=O)c1c(C)[n-]sc1=S ZINC000006507017 170288308 /nfs/dbraw/zinc/28/83/08/170288308.db2.gz KQXQFBZPLYAJCK-UHFFFAOYSA-N -1 1 203.288 1.917 1 0 BDAFMM COc1ccccc1C([O-])=C1C(=O)CCCC1=O ZINC000100855614 175316596 /nfs/dbraw/zinc/31/65/96/175316596.db2.gz ADJLOHOSFKJYEC-UHFFFAOYSA-N -1 1 246.262 1.816 1 0 in-vivo BDAFMM