smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([N-]S(=O)(=O)c2ccccc2C(=O)[O-])cc1 ZINC000005328599 181230246 /nfs/dbraw/zinc/23/02/46/181230246.db2.gz VELIVHKXMBYNFV-UHFFFAOYSA-N -2 3 320.370 2.252 40 0 DEABHL O=C([O-])CCC[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000020200004 182196796 /nfs/dbraw/zinc/19/67/96/182196796.db2.gz YZATWMCOPGZJDF-UHFFFAOYSA-N -2 3 312.174 2.137 40 0 DEABHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cc(C)ccc1O ZINC000409366623 533673970 /nfs/dbraw/zinc/67/39/70/533673970.db2.gz XEYXTTOPMBGIKO-UHFFFAOYSA-N -2 3 314.345 2.355 40 0 DEABHL O=C([O-])c1cccc(NC(=O)c2c[n-]c3ccccc3c2=O)c1 ZINC000000043510 401687548 /nfs/dbraw/zinc/68/75/48/401687548.db2.gz KLZSWXRGJWXHSJ-UHFFFAOYSA-N -2 3 308.293 2.479 40 0 DEABHL O=C([O-])c1cccc(NC(=O)c2cnc3ccccc3c2[O-])c1 ZINC000000043510 401687549 /nfs/dbraw/zinc/68/75/49/401687549.db2.gz KLZSWXRGJWXHSJ-UHFFFAOYSA-N -2 3 308.293 2.479 40 0 DEABHL Cc1cc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)cc(C)c1Cl ZINC000058038248 291975432 /nfs/dbraw/zinc/97/54/32/291975432.db2.gz KENJDVXEDZWKSD-UHFFFAOYSA-N -2 3 308.721 2.317 40 0 DEABHL O=C1[N-]C(=O)[C@H](Cc2ccc([O-])c(Br)c2)S1 ZINC000218824096 402296567 /nfs/dbraw/zinc/29/65/67/402296567.db2.gz VNTSHQHJVZCMIK-QMMMGPOBSA-N -2 3 302.149 2.049 40 0 DEABHL N[C@@H](C(=O)[O-])c1cc(Br)c([O-])c(Br)c1 ZINC000090684437 185309250 /nfs/dbraw/zinc/30/92/50/185309250.db2.gz SQMNVQXCSHRTOP-ZCFIWIBFSA-N -2 3 324.956 2.002 40 0 DEABHL CCCc1nc(SC(=Cc2ccc([N+](=O)[O-])o2)C(=O)[O-])n[n-]1 ZINC000007342251 354001790 /nfs/dbraw/zinc/00/17/90/354001790.db2.gz NCYCOIHZOMGNJN-VURMDHGXSA-N -2 3 324.318 2.476 40 0 DEABHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]CCc2ccccc2)c1 ZINC000000258321 401692252 /nfs/dbraw/zinc/69/22/52/401692252.db2.gz VSBCFMGEFCCAMW-UHFFFAOYSA-N -2 3 323.345 2.045 40 0 DEABHL CNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)[O-] ZINC000217708678 402293363 /nfs/dbraw/zinc/29/33/63/402293363.db2.gz XGMDOXAUURDHSG-UHFFFAOYSA-N -2 3 306.343 2.227 40 0 DEABHL Cc1ccc(S(=O)(=O)[N-]c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000039258171 183015794 /nfs/dbraw/zinc/01/57/94/183015794.db2.gz POTATLOMUFJYHO-UHFFFAOYSA-N -2 3 321.354 2.259 40 0 DEABHL O=S(=O)([O-])Oc1cc([O-])cc(/C=C/c2ccc(O)cc2)c1 ZINC000035653092 401900262 /nfs/dbraw/zinc/90/02/62/401900262.db2.gz DULQFFCIVGYOFH-OWOJBTEDSA-N -2 3 308.311 2.450 40 0 endogenous,in-man DEABHL O=C([O-])CCc1cnc(-c2ccc(C(F)(F)F)cc2)[n-]c1=O ZINC000223447510 402311039 /nfs/dbraw/zinc/31/10/39/402311039.db2.gz IJZGRRNLLFDUSY-UHFFFAOYSA-N -2 3 312.247 2.473 40 0 DEABHL O=C([O-])COc1ccc(C=C2SC(=O)[N-]C2=O)cc1Cl ZINC000015013013 181983411 /nfs/dbraw/zinc/98/34/11/181983411.db2.gz XZAGQWNLJDFQKQ-WTKPLQERSA-N -2 3 313.718 2.127 40 0 DEABHL O=C(NC1C(=O)[N-]C(=S)N=C1[O-])c1ccc2ccccc2n1 ZINC000016957965 182066267 /nfs/dbraw/zinc/06/62/67/182066267.db2.gz DQLPQTPEHKWXIJ-UHFFFAOYSA-N -2 3 314.326 2.351 40 0 DEABHL N[C@H](C(=O)[O-])c1cc(Br)c([O-])c(Br)c1 ZINC000072197170 191075196 /nfs/dbraw/zinc/07/51/96/191075196.db2.gz SQMNVQXCSHRTOP-LURJTMIESA-N -2 3 324.956 2.002 40 0 DEABHL O=C([O-])c1cc2n[n-]c(I)c2c(F)c1 ZINC000014983822 354029713 /nfs/dbraw/zinc/02/97/13/354029713.db2.gz INBINBFNIPSMTG-UHFFFAOYSA-N -2 3 306.034 2.005 40 0 DEABHL CCc1nc(SC(=Cc2ccc(C(=O)[O-])cc2)C(=O)[O-])n[n-]1 ZINC000213401377 356270640 /nfs/dbraw/zinc/27/06/40/356270640.db2.gz FFGFVRAPHXRRHS-YFHOEESVSA-N -3 3 319.342 2.283 40 0 DEABHL COc1ccc(C(=O)C=C([O-])c2ccncc2)c([O-])c1OC ZINC000100398047 402141218 /nfs/dbraw/zinc/14/12/18/402141218.db2.gz AAJXZKRGPSNPQH-UHFFFAOYSA-N -2 3 301.298 2.260 40 0 DEABHL O=C([O-])CCc1cnc(COc2ccc(Cl)cc2)[n-]c1=O ZINC000223443011 402311031 /nfs/dbraw/zinc/31/10/31/402311031.db2.gz IMLUYZZGIILKNN-UHFFFAOYSA-N -2 3 308.721 2.020 40 0 DEABHL Cc1nc(-c2ccc(C(F)(F)F)cc2)[n-]c(=O)c1CC(=O)[O-] ZINC000217394549 563714037 /nfs/dbraw/zinc/71/40/37/563714037.db2.gz LXDVPFSZSSAOSA-UHFFFAOYSA-N -2 3 312.247 2.391 40 0 DEABHL CCc1nc(SC(=Cc2ccc([N+](=O)[O-])o2)C(=O)[O-])n[n-]1 ZINC000007342463 354001798 /nfs/dbraw/zinc/00/17/98/354001798.db2.gz KQJMNBZNGFNYIR-ALCCZGGFSA-N -2 3 310.291 2.086 40 0 DEABHL O=c1c2c([O-])cc(-c3ccco3)[n-]c-2nn1-c1ccc(F)cc1 ZINC000008021181 401747204 /nfs/dbraw/zinc/74/72/04/401747204.db2.gz YRMIMDSCPLFEIP-UHFFFAOYSA-N -2 3 311.272 2.406 40 0 DEABHL O=C([O-])COc1cc([O-])c(C(=O)/C=C\c2ccccc2)c([O-])c1 ZINC000012375795 401784713 /nfs/dbraw/zinc/78/47/13/401784713.db2.gz RWFMSCOTPGGRRL-SREVYHEPSA-N -3 3 314.293 2.457 40 0 DEABHL O=C1[N-]C(=O)C(=Cc2cc(Br)c([O-])cc2O)S1 ZINC000408718362 534784531 /nfs/dbraw/zinc/78/45/31/534784531.db2.gz UIJFUYZWVZDYSP-KRXBUXKQSA-N -2 3 316.132 2.184 40 0 DEABHL Cc1cc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)ccc1Cl ZINC000217391385 563714107 /nfs/dbraw/zinc/71/41/07/563714107.db2.gz UFONTALBVGQDOG-UHFFFAOYSA-N -2 3 322.748 2.246 40 0 DEABHL Cc1cc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)cc(C)c1Cl ZINC000217385740 563713917 /nfs/dbraw/zinc/71/39/17/563713917.db2.gz SCSZJPWXLUPPLT-UHFFFAOYSA-N -2 3 322.748 2.246 40 0 DEABHL CCc1nc(SC(=Cc2cccc([N+](=O)[O-])c2)C(=O)[O-])n[n-]1 ZINC000007342459 354002489 /nfs/dbraw/zinc/00/24/89/354002489.db2.gz FYDQNLYJNFMTDF-YFHOEESVSA-N -2 3 320.330 2.493 40 0 DEABHL O=C([O-])c1ccc([O-])c(NC(=O)c2ccc3c(c2)OCO3)c1 ZINC000388835198 335075502 /nfs/dbraw/zinc/07/55/02/335075502.db2.gz CXKPVWODAYSKER-UHFFFAOYSA-N -2 3 301.254 2.071 40 0 DEABHL COC(=O)c1cc(C)cc([O-])c1C(=O)c1c([O-])cccc1[O-] ZINC000036375397 401905174 /nfs/dbraw/zinc/90/51/74/401905174.db2.gz HZZOIPFDIKYDFZ-UHFFFAOYSA-N -3 3 302.282 2.129 40 0 biogenic,in-vitro DEABHL O=C([O-])c1ccc(NC(=O)c2ccc3c(c2)OCO3)c([O-])c1 ZINC000315108551 257215759 /nfs/dbraw/zinc/21/57/59/257215759.db2.gz PQEPLNGBCVGDTC-UHFFFAOYSA-N -2 3 301.254 2.071 40 0 DEABHL O=C(Nc1cccc(C(F)(F)F)c1)Nc1nc([O-])cc(=O)[n-]1 ZINC000016399368 401819798 /nfs/dbraw/zinc/81/97/98/401819798.db2.gz FPZVLDNIQTVZBN-UHFFFAOYSA-N -2 3 314.223 2.138 40 0 DEABHL O=C([O-])c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])c([O-])c1 ZINC000008051552 354009469 /nfs/dbraw/zinc/00/94/69/354009469.db2.gz BSBBPBGFIQDZNL-UHFFFAOYSA-N -2 3 316.269 2.180 40 0 DEABHL COc1ccc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O)cc1O ZINC000006484604 181344911 /nfs/dbraw/zinc/34/49/11/181344911.db2.gz FPLMIPQZHHQWHN-UHFFFAOYSA-N -2 3 316.265 2.291 40 0 biogenic,in-vivo DEABHL Nc1ccc(Sc2nnc(C(F)(F)F)[n-]2)c(C(=O)[O-])c1 ZINC000078406710 401850247 /nfs/dbraw/zinc/85/02/47/401850247.db2.gz KITNZOWIXQMVGG-UHFFFAOYSA-N -2 3 304.253 2.255 40 0 DEABHL Nc1ccc(Sc2nc(C(F)(F)F)n[n-]2)c(C(=O)[O-])c1 ZINC000078406710 401850250 /nfs/dbraw/zinc/85/02/50/401850250.db2.gz KITNZOWIXQMVGG-UHFFFAOYSA-N -2 3 304.253 2.255 40 0 DEABHL O=C1[N-]C(=O)[C@@H](Cc2ccc([O-])c(Br)c2)S1 ZINC000218824164 402296708 /nfs/dbraw/zinc/29/67/08/402296708.db2.gz VNTSHQHJVZCMIK-MRVPVSSYSA-N -2 3 302.149 2.049 40 0 DEABHL CCc1nc(SC(=Cc2ccc(N(C)C)o2)C(=O)[O-])n[n-]1 ZINC000213391909 356270798 /nfs/dbraw/zinc/27/07/98/356270798.db2.gz QHGNTOCQTMPPLZ-CLFYSBASSA-N -2 3 308.363 2.244 40 0 DEABHL Cc1nc(-c2ccc(Br)cc2)[n-]c(=O)c1CC(=O)[O-] ZINC000041084636 183163930 /nfs/dbraw/zinc/16/39/30/183163930.db2.gz FOOLCQAFMMBYQP-UHFFFAOYSA-N -2 3 323.146 2.135 40 0 DEABHL COc1cc([O-])c(C(=O)C=C([O-])c2ccncc2)c(OC)c1 ZINC000100348271 402140849 /nfs/dbraw/zinc/14/08/49/402140849.db2.gz JDGOMARPAJCIHO-UHFFFAOYSA-N -2 3 301.298 2.260 40 0 DEABHL CCCCCCc1c([O-])nc(SCCC(=O)[O-])[n-]c1=O ZINC000009056960 401758814 /nfs/dbraw/zinc/75/88/14/401758814.db2.gz WFWPQHHIIQXEGH-UHFFFAOYSA-N -3 3 300.380 2.165 40 0 DEABHL O=C([O-])CCc1cnc(COc2ccccc2Cl)[n-]c1=O ZINC000223442856 402311067 /nfs/dbraw/zinc/31/10/67/402311067.db2.gz RELODMJULAKJJK-UHFFFAOYSA-N -2 3 308.721 2.020 40 0 DEABHL O=c1[nH]c2cc(Cl)ccc2nc1C([O-])=C([O-])c1ccco1 ZINC000017214771 182080250 /nfs/dbraw/zinc/08/02/50/182080250.db2.gz NLRKLVGUTXNYLN-GFCCVEGCSA-N -2 3 304.689 2.498 40 0 DEABHL O=C([O-])c1cnc(COc2c(Cl)cccc2Cl)[n-]c1=O ZINC000217382312 402291940 /nfs/dbraw/zinc/29/19/40/402291940.db2.gz REUSPVRCLSOELX-UHFFFAOYSA-N -2 3 315.112 2.354 40 0 DEABHL CCOC(=O)c1nc(-c2cc(Br)ccc2[O-])n[n-]1 ZINC000085385825 401915081 /nfs/dbraw/zinc/91/50/81/401915081.db2.gz YUJMRGCYCMSMIU-UHFFFAOYSA-N -2 3 312.123 2.117 40 0 DEABHL Cc1nc(-c2cccc(C(F)(F)F)c2)[n-]c(=O)c1CC(=O)[O-] ZINC000226100673 402326037 /nfs/dbraw/zinc/32/60/37/402326037.db2.gz JYOXAQTUVLTQHD-UHFFFAOYSA-N -2 3 312.247 2.391 40 0 DEABHL COc1ccccc1Oc1c([O-])nc(-c2ncccn2)[n-]c1=O ZINC000022057714 182307068 /nfs/dbraw/zinc/30/70/68/182307068.db2.gz SISDHOQLAPLOKV-UHFFFAOYSA-N -2 3 312.285 2.146 40 0 in-vitro DEABHL COc1cc([O-])c(C(=O)C=C([O-])c2cccnc2)c(OC)c1 ZINC000100348266 402140835 /nfs/dbraw/zinc/14/08/35/402140835.db2.gz PCZMRFDMCLFLQF-UHFFFAOYSA-N -2 3 301.298 2.260 40 0 DEABHL O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000033837794 354160002 /nfs/dbraw/zinc/16/00/02/354160002.db2.gz FXGOFOHRQXGDGR-UHFFFAOYSA-N -2 3 317.153 2.454 40 0 DEABHL Cc1nc(Cc2cccc3ccccc32)[n-]c(=O)c1CC(=O)[O-] ZINC000217394005 563713855 /nfs/dbraw/zinc/71/38/55/563713855.db2.gz IMBUKVPZTGMCLZ-UHFFFAOYSA-N -2 3 308.337 2.449 40 0 DEABHL Cc1cc([O-])cc(O)c1C(=O)Oc1cc(C)c(C(=O)[O-])c(O)c1 ZINC000000901518 401703584 /nfs/dbraw/zinc/70/35/84/401703584.db2.gz HEMSJKZDHNSSEW-UHFFFAOYSA-N -2 3 318.281 2.338 40 0 biogenic,in-vitro DEABHL O=C([O-])CCc1cnc(-c2ccc(Br)cc2)[n-]c1=O ZINC000211450132 201439596 /nfs/dbraw/zinc/43/95/96/201439596.db2.gz QBBVKKKJWJYQTO-UHFFFAOYSA-N -2 3 323.146 2.217 40 0 DEABHL O=C([O-])Cc1cnc(Cc2ccc(Cl)c(Cl)c2)[n-]c1=O ZINC000078404194 401850434 /nfs/dbraw/zinc/85/04/34/401850434.db2.gz RCQIWNNAXMIMCB-UHFFFAOYSA-N -2 3 313.140 2.295 40 0 DEABHL O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)ccc2[O-])C1=O ZINC000210666003 402278592 /nfs/dbraw/zinc/27/85/92/402278592.db2.gz ATDDGMCZYICWPP-RUDMXATFSA-N -2 3 313.718 2.167 40 0 DEABHL O=C([O-])c1cnc(COc2cccc(C(F)(F)F)c2)[n-]c1=O ZINC000217381766 201515510 /nfs/dbraw/zinc/51/55/10/201515510.db2.gz AFIFEDKNIWUKPM-UHFFFAOYSA-N -2 3 314.219 2.066 40 0 DEABHL C/C(=C\Cc1c([O-])c(C)c2c(c1O)C(=O)OC2)CCC(=O)[O-] ZINC000013759728 401804500 /nfs/dbraw/zinc/80/45/00/401804500.db2.gz MHSRNZSBNXFMLF-FPYGCLRLSA-N -2 3 306.314 2.430 40 0 world DEABHL Nc1cc(C(=O)[O-])ccc1Sc1nnc(C(F)(F)F)[n-]1 ZINC000078406753 401850558 /nfs/dbraw/zinc/85/05/58/401850558.db2.gz DBBBOHPVAIATCE-UHFFFAOYSA-N -2 3 304.253 2.255 40 0 DEABHL Nc1cc(C(=O)[O-])ccc1Sc1nc(C(F)(F)F)n[n-]1 ZINC000078406753 401850560 /nfs/dbraw/zinc/85/05/60/401850560.db2.gz DBBBOHPVAIATCE-UHFFFAOYSA-N -2 3 304.253 2.255 40 0 DEABHL COc1ccc(C(=O)C=C([O-])c2cccnc2)c([O-])c1OC ZINC000100398044 402141259 /nfs/dbraw/zinc/14/12/59/402141259.db2.gz XAGDFNFCPQPXBQ-UHFFFAOYSA-N -2 3 301.298 2.260 40 0 DEABHL CCc1nc(SC(=Cc2ccc3c(c2)OCO3)C(=O)[O-])n[n-]1 ZINC000007342441 354001993 /nfs/dbraw/zinc/00/19/93/354001993.db2.gz ADLMYLRRTXEFBK-WDZFZDKYSA-N -2 3 319.342 2.314 40 0 DEABHL O=c1[nH]c2cc(Cl)ccc2nc1C([O-])=C([O-])c1ccco1 ZINC000016958045 182066694 /nfs/dbraw/zinc/06/66/94/182066694.db2.gz NLRKLVGUTXNYLN-LBPRGKRZSA-N -2 3 304.689 2.498 40 0 DEABHL Cc1cc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)ccc1Cl ZINC000223443904 402310982 /nfs/dbraw/zinc/31/09/82/402310982.db2.gz ZNMNOYJEITUPCD-UHFFFAOYSA-N -2 3 322.748 2.328 40 0 DEABHL O=C([O-])CCc1cnc(-c2cccc(Br)c2)[n-]c1=O ZINC000211450019 539725019 /nfs/dbraw/zinc/72/50/19/539725019.db2.gz RVPGUSHYBJJIMD-UHFFFAOYSA-N -2 3 323.146 2.217 40 0 DEABHL Cc1ccc(S(=O)(=O)[N-]c2ccc(CC(=O)[O-])cc2)cc1 ZINC000013058942 401795775 /nfs/dbraw/zinc/79/57/75/401795775.db2.gz IJXFEKSDNAGRHQ-UHFFFAOYSA-N -2 3 305.355 2.423 40 0 DEABHL O=C([O-])c1ccc([O-])c(NC(=O)Cc2ccccc2[N+](=O)[O-])c1 ZINC000008051565 354009323 /nfs/dbraw/zinc/00/93/23/354009323.db2.gz XGOMCMXTAVDXLL-UHFFFAOYSA-N -2 3 316.269 2.180 40 0 DEABHL Cc1nc(-c2cccc(Br)c2)[n-]c(=O)c1CC(=O)[O-] ZINC000041084623 183164052 /nfs/dbraw/zinc/16/40/52/183164052.db2.gz LRODZEDKXQWSHX-UHFFFAOYSA-N -2 3 323.146 2.135 40 0 DEABHL CC(C)[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC000021510652 401825709 /nfs/dbraw/zinc/82/57/09/401825709.db2.gz WKUHSHKZGYLLKN-UHFFFAOYSA-N -2 3 312.174 2.378 40 0 DEABHL O=c1cc([O-])n(-c2ccccc2)c(=S)n1-c1ccccc1[O-] ZINC000000045689 401687480 /nfs/dbraw/zinc/68/74/80/401687480.db2.gz MZLIQOLWMYIHGE-UHFFFAOYSA-N -2 3 312.350 2.447 40 0 DEABHL O=C([O-])c1cnc(COc2ccc(Cl)cc2Cl)[n-]c1=O ZINC000217383029 402291833 /nfs/dbraw/zinc/29/18/33/402291833.db2.gz OIOKSOCIYXHPRZ-UHFFFAOYSA-N -2 3 315.112 2.354 40 0 DEABHL O=C([O-])CCc1cnc(COc2cccc(Cl)c2)[n-]c1=O ZINC000223442935 402311041 /nfs/dbraw/zinc/31/10/41/402311041.db2.gz YKPJAAGMIPONFC-UHFFFAOYSA-N -2 3 308.721 2.020 40 0 DEABHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1O ZINC000019597656 182132852 /nfs/dbraw/zinc/13/28/52/182132852.db2.gz IKPFUFQFDMDTPL-UHFFFAOYSA-N -2 3 300.318 2.047 40 0 DEABHL COc1cc([O-])c(Oc2cc(C)cc(O)c2C(=O)[O-])c(CO)c1 ZINC000013375623 401799280 /nfs/dbraw/zinc/79/92/80/401799280.db2.gz ULPVIBVOKQAXJB-UHFFFAOYSA-N -2 3 320.297 2.398 40 0 biogenic,in-vitro DEABHL