smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCS(=O)(=O)[N-]c1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12 ZINC000071410840 205430194 /nfs/dbraw/zinc/43/01/94/205430194.db2.gz PZUCDXDZRRTQPH-UHFFFAOYSA-N -1 1 355.326 2.185 1 0 FEAFMM Nc1c2ccccc2[nH]c(=O)c1-c1nc2nc(N3CCOCC3)ccc2[nH]1 ZINC000036176827 581100674 /nfs/dbraw/zinc/10/06/74/581100674.db2.gz YUZDAIVFOGPJIS-UHFFFAOYSA-N -1 1 362.393 2.249 1 0 FEAFMM CC1(C)Oc2c(O)cc([C@@H]3CC(=O)c4ccc([O-])cc4O3)cc2[C@@H](O)[C@@H]1O ZINC000040863307 205082922 /nfs/dbraw/zinc/08/29/22/205082922.db2.gz CKBIVADBUPGTKI-WDYCEAGBSA-N -1 1 372.373 2.370 1 0 FEAFMM CCOC(=O)Cc1nc2c(c(=O)[n-]1)[C@@H]1CCCN1C(=O)N2c1ccccc1 ZINC000084757064 132199206 /nfs/dbraw/zinc/19/92/06/132199206.db2.gz WREJGORMWWLEPL-ZDUSSCGKSA-N -1 1 368.393 2.284 1 0 FEAFMM COc1ccc(C[C@H](C(=O)Nc2ccc(OC)cc2)c2nn[n-]n2)cc1 ZINC000005484057 204210727 /nfs/dbraw/zinc/21/07/27/204210727.db2.gz RWBODGQKHJTVNF-INIZCTEOSA-N -1 1 353.382 2.182 3 0 FEAFMM O=C(Nc1c(=O)[nH][n-]c1-c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 ZINC000169305397 206249363 /nfs/dbraw/zinc/24/93/63/206249363.db2.gz WPLAEDCQYSMTOM-UHFFFAOYSA-N -1 1 367.317 2.492 3 0 FEAFMM O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[N@H+](CCc1ccccc1)C2 ZINC000013491484 581101645 /nfs/dbraw/zinc/10/16/45/581101645.db2.gz ZIMJSFGMHLCHIV-UHFFFAOYSA-N -1 1 374.418 2.070 1 0 FEAFMM O=C1[N-]C(=O)[C@@H](C[C@@H]2COc3ccc(Br)cc3C2=O)S1 ZINC000169325620 206250123 /nfs/dbraw/zinc/25/01/23/206250123.db2.gz LQENPMDZEOSVTA-LHLIQPBNSA-N -1 1 356.197 2.382 1 0 FEAFMM O=C([O-])c1cc(CN2CCN(c3ccccc3)CC2)c2ccccn2c1=O ZINC000084710088 132199118 /nfs/dbraw/zinc/19/91/18/132199118.db2.gz AKBSQNJWMXFMHS-UHFFFAOYSA-N -1 1 363.417 2.320 1 0 FEAFMM CNC1=NC(=O)C([C@@H](C)c2cn(C(=O)CCC(=O)[O-])c3ccccc23)S1 ZINC000169319782 209518087 /nfs/dbraw/zinc/51/80/87/209518087.db2.gz TYLAUZGFEFLERF-MGPLVRAMSA-N -1 1 373.434 2.467 1 0 FEAFMM CC[N-]C(=S)SC[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000103264649 209251188 /nfs/dbraw/zinc/25/11/88/209251188.db2.gz IHRLSNKLZCSCJM-CQSZACIVSA-N -1 1 358.439 2.072 1 0 FEAFMM CN1CCCC[C@@H]1C1=NC(C(=O)NCc2ccc(F)cc2)C(=O)C(=O)[N-]1 ZINC000014210468 581099866 /nfs/dbraw/zinc/09/98/66/581099866.db2.gz KPXYCCGYCRCUCJ-CYBMUJFWSA-N -1 1 360.389 2.114 1 0 FEAFMM CC[N-]C(=S)SC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000103264648 209250817 /nfs/dbraw/zinc/25/08/17/209250817.db2.gz IHRLSNKLZCSCJM-AWEZNQCLSA-N -1 1 358.439 2.072 1 0 FEAFMM CN1Cc2cc(-c3ccc(/C=C4/NC(=S)[N-]C4=O)s3)ccc2C1=O ZINC000103234917 209249692 /nfs/dbraw/zinc/24/96/92/209249692.db2.gz JFMISICGCNHPMU-NTUHNPAUSA-N -1 1 355.444 2.346 1 0 FEAFMM CC(C)=CCc1c([O-])cc2c(c1O)C(=O)[C@@]1(O)c3ccc(O)cc3O[C@H]1O2 ZINC000085999756 519443871 /nfs/dbraw/zinc/44/38/71/519443871.db2.gz BGGHUJKZYHZOPN-PMACEKPBSA-N -1 1 370.357 2.494 1 0 FEAFMM COc1cc(C=CC(=O)[O-])ccc1NC(=O)c1cccc(NC(=N)N)c1 ZINC000029248506 207985638 /nfs/dbraw/zinc/98/56/38/207985638.db2.gz RCBNWZVCCWKUPD-SOFGYWHQSA-N -1 1 354.366 2.351 1 0 FEAFMM N[C@@H](Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)C(=O)N1CCSC1 ZINC000014947638 211107389 /nfs/dbraw/zinc/10/73/89/211107389.db2.gz DWUUSWYECFHFAP-KRWDZBQOSA-N -1 1 356.447 2.455 1 0 FEAFMM NS(=O)(=O)c1ccc(-c2cccc(C=C3SC(=O)[N-]C3=O)c2)cc1 ZINC000015924836 211150077 /nfs/dbraw/zinc/15/00/77/211150077.db2.gz YSNNNZKTTMCRLF-ZROIWOOFSA-N -1 1 360.416 2.325 3 0 FEAFMM CC(=O)Nc1ccc(OCc2cn(CC(=O)c3ccc([O-])cc3)nn2)cc1 ZINC000061924249 212027926 /nfs/dbraw/zinc/02/79/26/212027926.db2.gz VUEAVUACOOVNMN-UHFFFAOYSA-N -1 1 366.377 2.404 3 0 FEAFMM O=C1c2c(c([O-])c(=O)n3c2CCC3)C(=O)N1Cc1ccc(F)c(Cl)c1 ZINC000071318305 221343084 /nfs/dbraw/zinc/34/30/84/221343084.db2.gz HEVGDZLXWKYNQT-UHFFFAOYSA-N -1 1 362.744 2.089 1 0 FEAFMM O=C(c1ccccc1)N1CCN(c2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1 ZINC000000576639 526794476 /nfs/dbraw/zinc/79/44/76/526794476.db2.gz LNNUHKQTYZTQAX-UHFFFAOYSA-N -1 1 373.416 2.367 1 0 FEAFMM COC(=O)c1cc(=O)c2c([O-])c(O)c(-c3ccc(OC)c(O)c3)oc-2c1 ZINC000013383465 211032335 /nfs/dbraw/zinc/03/23/35/211032335.db2.gz OLRFQFIJODVBCC-UHFFFAOYSA-N -1 1 358.302 2.372 1 0 biogenic,in-vitro FEAFMM COc1c(I)c2oc(C)cc([O-])c-2c(=O)c1OC ZINC000066074051 221239245 /nfs/dbraw/zinc/23/92/45/221239245.db2.gz GWBUEBVNCXISFW-UHFFFAOYSA-N -1 1 362.119 2.429 1 0 FEAFMM COc1c([O-])c2c(=O)cc(C)oc2c(I)c1OC ZINC000066074051 221239246 /nfs/dbraw/zinc/23/92/46/221239246.db2.gz GWBUEBVNCXISFW-UHFFFAOYSA-N -1 1 362.119 2.429 1 0 FEAFMM CCOC(=O)Cc1nc2c(c(=O)[n-]1)[C@H]1CCCN1C(=O)N2c1ccccc1 ZINC000084757062 132198996 /nfs/dbraw/zinc/19/89/96/132198996.db2.gz WREJGORMWWLEPL-CYBMUJFWSA-N -1 1 368.393 2.284 1 0 FEAFMM CC[C@@]1(C)NC(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2NC1=O ZINC000096258741 222103089 /nfs/dbraw/zinc/10/30/89/222103089.db2.gz PNKQJHSWMZYLJY-GOSISDBHSA-N -1 1 373.434 2.338 1 0 FEAFMM COc1cccc2cc(C(=O)NCc3ccc(F)cc3F)c(=O)n([O-])c21 ZINC000103253098 222329734 /nfs/dbraw/zinc/32/97/34/222329734.db2.gz UCYUQAJXHYMUNX-UHFFFAOYSA-N -1 1 360.316 2.456 1 0 FEAFMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100388595 574418342 /nfs/dbraw/zinc/41/83/42/574418342.db2.gz BGRHKFBIXDCYKR-INIZCTEOSA-N -1 1 367.405 2.387 1 0 endogenous,in-vitro FEAFMM CCOC(=O)c1n[n-]c2c1C(=O)N(c1cccc(Br)c1)C2=O ZINC000049088390 221019392 /nfs/dbraw/zinc/01/93/92/221019392.db2.gz LMMYAODFQPBJHJ-UHFFFAOYSA-N -1 1 364.155 2.150 1 0 FEAFMM O=C1c2c(c3n(c(=O)c2[O-])CCCCC3)C(=O)N1Cc1ccc(F)cc1 ZINC000071317978 221342963 /nfs/dbraw/zinc/34/29/63/221342963.db2.gz VTSFKLSEORKIRF-UHFFFAOYSA-N -1 1 356.353 2.216 1 0 FEAFMM CCCCN1C(=O)NC(=O)C(=C([O-])C=Cc2ccc3c(c2)OCO3)C1=O ZINC000101492394 222276049 /nfs/dbraw/zinc/27/60/49/222276049.db2.gz KQDDWXNOHKMGJJ-QXRPCXSHSA-N -1 1 358.350 2.119 3 0 FEAFMM COc1ccc(C[C@@H](C(=O)Nc2ccc(OC)cc2)c2nn[n-]n2)cc1 ZINC000005484073 204210758 /nfs/dbraw/zinc/21/07/58/204210758.db2.gz RWBODGQKHJTVNF-MRXNPFEDSA-N -1 1 353.382 2.182 3 0 FEAFMM CN1CCCC[C@H]1C1=NC(C(=O)NCc2ccc(F)cc2)C(=O)C(=O)[N-]1 ZINC000013982530 581099949 /nfs/dbraw/zinc/09/99/49/581099949.db2.gz KPXYCCGYCRCUCJ-ZDUSSCGKSA-N -1 1 360.389 2.114 1 0 FEAFMM Cc1ccc(C)c(NC(=O)C(=O)Nn2c(=O)c3ccccc3[n-]c2=S)c1 ZINC000102977652 222316335 /nfs/dbraw/zinc/31/63/35/222316335.db2.gz BRBZRVKHWFYOQC-UHFFFAOYSA-N -1 1 368.418 2.011 1 0 FEAFMM [O-]c1cc(O)c(-c2n[nH]cc2N2CCC(O)CC2)cc1Br ZINC000040763150 205081026 /nfs/dbraw/zinc/08/10/26/205081026.db2.gz JWMNAXPVDPMYCQ-UHFFFAOYSA-N -1 1 354.204 2.212 1 0 FEAFMM CC1(C)Oc2c(O)cc([C@@H]3CC(=O)c4ccc([O-])cc4O3)cc2[C@H](O)[C@H]1O ZINC000040863309 208273256 /nfs/dbraw/zinc/27/32/56/208273256.db2.gz CKBIVADBUPGTKI-VDZJLULYSA-N -1 1 372.373 2.370 1 0 FEAFMM CS(=O)(=O)c1ccc(-c2ccc(/C=C3/NC(=S)[N-]C3=O)s2)cc1 ZINC000103224349 209249329 /nfs/dbraw/zinc/24/93/29/209249329.db2.gz LSAATOAIMHPTGE-XYOKQWHBSA-N -1 1 364.473 2.164 1 0 FEAFMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000004391809 207018757 /nfs/dbraw/zinc/01/87/57/207018757.db2.gz RICKQPKTSOSCOF-HKUYNNGSSA-N -1 1 363.417 2.076 1 0 FEAFMM CN1CCCC[C@@]1(C)C1=NC(C(=O)NCc2ccc(F)cc2)C(=O)C(=O)[N-]1 ZINC000043010123 208297160 /nfs/dbraw/zinc/29/71/60/208297160.db2.gz DWCBYHSUKCYVPJ-IBGZPJMESA-N -1 1 374.416 2.288 1 0 FEAFMM CC1(C)Oc2c(O)cc([C@@H]3CC(=O)c4ccc([O-])cc4O3)cc2[C@@H](O)[C@H]1O ZINC000040863305 208273134 /nfs/dbraw/zinc/27/31/34/208273134.db2.gz CKBIVADBUPGTKI-KVSKMBFKSA-N -1 1 372.373 2.370 1 0 FEAFMM CO[C@@H]1C[C@H]2[C@H](CC(=O)c3ccc([O-])cc3)C[C@](C)(O)[C@H]2[C@@H](OC)O1 ZINC000095912365 291050793 /nfs/dbraw/zinc/05/07/93/291050793.db2.gz PVROCOPQOJHZLO-KUTLLIBZSA-N -1 1 350.411 2.334 1 0 biogenic,in-vitro FEAFMM O=C(c1cc(=O)c2c([O-])cccc2o1)N1CCN(Cc2ccccc2)CC1 ZINC000013558839 211039111 /nfs/dbraw/zinc/03/91/11/211039111.db2.gz AQDGMSIHOULMTN-UHFFFAOYSA-N -1 1 364.401 2.457 1 0 FEAFMM O=C(c1cc([O-])c2c(=O)cccc-2o1)N1CCN(Cc2ccccc2)CC1 ZINC000013558839 211039116 /nfs/dbraw/zinc/03/91/16/211039116.db2.gz AQDGMSIHOULMTN-UHFFFAOYSA-N -1 1 364.401 2.457 1 0 FEAFMM COC(=O)Nc1nc2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccc2[nH]1 ZINC000001663040 210366475 /nfs/dbraw/zinc/36/64/75/210366475.db2.gz SQKFIMBPIYOIMJ-UHFFFAOYSA-N -1 1 364.358 2.103 1 0 FEAFMM Cc1nc(-n2ccc([O-])cc2=O)sc1C(=O)NCc1cccc(F)c1 ZINC000103230923 222326290 /nfs/dbraw/zinc/32/62/90/222326290.db2.gz BHUCOKRFLNIIRI-UHFFFAOYSA-N -1 1 359.382 2.377 1 0 FEAFMM Cc1nc(-n2ccc([O-])cc2=O)sc1C(=O)NCCc1ccc(F)cc1 ZINC000103230926 222326437 /nfs/dbraw/zinc/32/64/37/222326437.db2.gz HGWXLMRDZPZHIF-UHFFFAOYSA-N -1 1 373.409 2.420 1 0 FEAFMM COc1cccc2[n-]c(C(F)(F)F)nc(=NN3C(=O)C=C(C)C3=O)c21 ZINC000013587558 211040811 /nfs/dbraw/zinc/04/08/11/211040811.db2.gz QUNDTWAVFFGEKW-UHFFFAOYSA-N -1 1 352.272 2.299 1 0 FEAFMM CN1O[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2O)[C@H]1[P@](=O)([O-])O ZINC000071330757 221344195 /nfs/dbraw/zinc/34/41/95/221344195.db2.gz PXPGHUJLRBRORZ-DJIMGWMZSA-N -1 1 363.306 2.313 1 0 FEAFMM CC[C@]1(C)NC(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2NC1=O ZINC000096258742 222103227 /nfs/dbraw/zinc/10/32/27/222103227.db2.gz PNKQJHSWMZYLJY-SFHVURJKSA-N -1 1 373.434 2.338 1 0 FEAFMM CN(C)C(=O)c1ccc(-c2ccc(/C=C3/NC(=S)[N-]C3=O)s2)cc1 ZINC000103227934 222326836 /nfs/dbraw/zinc/32/68/36/222326836.db2.gz CPCSMJVQCYFBJO-UKTHLTGXSA-N -1 1 357.460 2.462 1 0 FEAFMM CC1(C)Oc2c(O)cc([C@@H]3CC(=O)c4ccc([O-])cc4O3)cc2[C@H](O)[C@@H]1O ZINC000040863311 211761826 /nfs/dbraw/zinc/76/18/26/211761826.db2.gz CKBIVADBUPGTKI-IEZWGBDMSA-N -1 1 372.373 2.370 1 0 FEAFMM CCCc1cc(=O)[n-]c(N2NC(C)=C[C@@H]2NC(=O)c2ccccc2Cl)n1 ZINC000066258281 221242617 /nfs/dbraw/zinc/24/26/17/221242617.db2.gz HUBQUXNJBHOMAK-OAHLLOKOSA-N -1 1 373.844 2.360 1 0 FEAFMM N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100388591 574418318 /nfs/dbraw/zinc/41/83/18/574418318.db2.gz BGRHKFBIXDCYKR-MRXNPFEDSA-N -1 1 367.405 2.387 1 0 endogenous,in-vitro FEAFMM O=c1[nH]c2cccc([C@@H](NCc3ccccc3)[P@@](=O)([O-])O)c2[nH]c1=O ZINC000013440489 211034662 /nfs/dbraw/zinc/03/46/62/211034662.db2.gz DFZIWVYVVZHQPY-INIZCTEOSA-N -1 1 361.294 2.007 1 0 FEAFMM CCCc1cc(=O)[n-]c(N2NC(C)=C[C@H]2NC(=O)c2ccccc2Cl)n1 ZINC000066258280 221242975 /nfs/dbraw/zinc/24/29/75/221242975.db2.gz HUBQUXNJBHOMAK-HNNXBMFYSA-N -1 1 373.844 2.360 1 0 FEAFMM O=C1[N-]C(=S)NC1=Cc1ccc(-c2ccc3c(c2)CCNC3=O)s1 ZINC000103231567 222326940 /nfs/dbraw/zinc/32/69/40/222326940.db2.gz KARLPBXTDWJLAV-MDWZMJQESA-N -1 1 355.444 2.046 1 0 FEAFMM Cc1noc(NS(=O)(=O)c2ccsc2C(=O)[O-])c1Br ZINC000013815552 220096685 /nfs/dbraw/zinc/09/66/85/220096685.db2.gz ITTLWTXFEWOKLP-UHFFFAOYSA-N -1 1 367.202 2.306 1 0 FEAFMM O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[N@H+](Cc1ccccc1)C2 ZINC000013491477 220070272 /nfs/dbraw/zinc/07/02/72/220070272.db2.gz DNUOCYUTEIKZFI-UHFFFAOYSA-N -1 1 360.391 2.028 1 0 FEAFMM COc1ccc(C(=O)Nc2nnn[n-]2)c(OC(C)C)c1Br ZINC000000838215 219328750 /nfs/dbraw/zinc/32/87/50/219328750.db2.gz CCFZWTZTHGGFAB-UHFFFAOYSA-N -1 1 356.180 2.010 1 0 FEAFMM COc1ccc(C(=O)Nc2nn[n-]n2)c(OC(C)C)c1Br ZINC000000838215 219328751 /nfs/dbraw/zinc/32/87/51/219328751.db2.gz CCFZWTZTHGGFAB-UHFFFAOYSA-N -1 1 356.180 2.010 1 0 FEAFMM COc1ccc2nc(C(F)(F)F)[n-]c(=NN3C(=O)C=C(C)C3=O)c2c1 ZINC000013587559 220077145 /nfs/dbraw/zinc/07/71/45/220077145.db2.gz SKPITPXFBUQLOO-UHFFFAOYSA-N -1 1 352.272 2.299 1 0 FEAFMM COc1ccc2[n-]c(C(F)(F)F)nc(=NN3C(=O)C=C(C)C3=O)c2c1 ZINC000013587559 220077147 /nfs/dbraw/zinc/07/71/47/220077147.db2.gz SKPITPXFBUQLOO-UHFFFAOYSA-N -1 1 352.272 2.299 1 0 FEAFMM CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2NC1=O ZINC000096258731 222103333 /nfs/dbraw/zinc/10/33/33/222103333.db2.gz VCFIMVZQVDYSSN-SFHVURJKSA-N -1 1 373.434 2.338 1 0 FEAFMM CCOC(=O)c1n[n-]c2c1C(=O)N(c1ccccc1Br)C2=O ZINC000049124733 221018691 /nfs/dbraw/zinc/01/86/91/221018691.db2.gz PYUKXHJDDLTRQR-UHFFFAOYSA-N -1 1 364.155 2.150 1 0 FEAFMM CO[C@H]1C[C@H]2[C@H](CC(=O)c3ccc([O-])cc3)C[C@](C)(O)[C@H]2[C@@H](OC)O1 ZINC000095912366 291050784 /nfs/dbraw/zinc/05/07/84/291050784.db2.gz PVROCOPQOJHZLO-YVEWYESPSA-N -1 1 350.411 2.334 1 0 biogenic,in-vitro FEAFMM