smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1c(F)cc(Cl)cc1F ZINC000040571925 343407144 /nfs/dbraw/zinc/40/71/44/343407144.db2.gz DLTFFZDYJWWDOM-UHFFFAOYSA-N 0 0 227.619 1.266 30 0 BDACRN CC(=O)c1nn(-c2ccccc2)/c(=N/C#N)s1 ZINC000015444217 384431860 /nfs/dbraw/zinc/43/18/60/384431860.db2.gz GWIZQQWEOJIQHV-QBFSEMIESA-N 0 0 244.279 1.518 30 0 BDACRN Cc1cc(F)c(Cl)cc1S(N)(=O)=O ZINC000067794469 178074502 /nfs/dbraw/zinc/07/45/02/178074502.db2.gz ZWFODENXNYLGEH-UHFFFAOYSA-N 0 0 223.656 1.435 30 0 BDACRN O=C([O-])[C@H]1CCC[N@@H+](C[C@@H](O)c2ccccc2)C1 ZINC000004298587 342746179 /nfs/dbraw/zinc/74/61/79/342746179.db2.gz BLEWGVDWVGFJNY-QWHCGFSZSA-N 0 0 249.310 1.517 30 0 BDACRN CCOC(=O)CC(=O)[C@@H]1CCC2(C1)OCCO2 ZINC000114152312 368387094 /nfs/dbraw/zinc/38/70/94/368387094.db2.gz NTYPLZDKEAIYLC-SECBINFHSA-N 0 0 242.271 1.052 30 0 BDACRN NS(=O)(=O)c1cccc(F)c1Cl ZINC000036533169 181531733 /nfs/dbraw/zinc/53/17/33/181531733.db2.gz JOXFIGJVJLSXHB-UHFFFAOYSA-N 0 0 209.629 1.127 30 0 BDACRN CCCCNC(=O)c1cc(F)ccc1N ZINC000036882838 385823227 /nfs/dbraw/zinc/82/32/27/385823227.db2.gz ANWCSXOQYJNLHX-UHFFFAOYSA-N 0 0 210.252 1.938 30 0 BDACRN CCOC(=O)CSCc1ccncc1 ZINC000034331723 170229852 /nfs/dbraw/zinc/22/98/52/170229852.db2.gz JOEDWRJYHUCZPW-UHFFFAOYSA-N 0 0 211.286 1.878 30 0 BDACRN Nc1ncc(Cc2ccccc2)c(N)n1 ZINC000005425469 342763991 /nfs/dbraw/zinc/76/39/91/342763991.db2.gz XHPZVBGIPQQTQW-UHFFFAOYSA-N 0 0 200.245 1.232 30 0 BDACRN Cc1nc2n(n1)[C@H](O)c1cc(N)ccc1S2 ZINC000004245268 180114896 /nfs/dbraw/zinc/11/48/96/180114896.db2.gz UVGNYBIVSKVIRM-SECBINFHSA-N 0 0 234.284 1.173 30 0 BDACRN NN=c1[nH]c(-c2ccc(O)cc2)cs1 ZINC000004290869 342746253 /nfs/dbraw/zinc/74/62/53/342746253.db2.gz ZWWOGNFOXJNMMN-UHFFFAOYSA-N 0 0 207.258 1.801 30 0 BDACRN NNC(=S)Nc1ccc(OC(F)F)cc1 ZINC000036905660 342912971 /nfs/dbraw/zinc/91/29/71/342912971.db2.gz AGEFYMXSCVWIIR-UHFFFAOYSA-N 0 0 233.243 1.448 30 0 BDACRN COc1ccc([S@](C)=O)cc1OC ZINC000067801377 175201433 /nfs/dbraw/zinc/20/14/33/175201433.db2.gz COURQMHDWHECPY-CYBMUJFWSA-N 0 0 200.259 1.441 30 0 BDACRN COc1cc(C)c([C@H](C)[C@@H]([NH3+])C(=O)[O-])c(C)c1 ZINC000067799951 174962529 /nfs/dbraw/zinc/96/25/29/174962529.db2.gz ATOGTCKZZNPVDN-JOYOIKCWSA-N 0 0 237.299 1.827 30 0 BDACRN COc1ccc(Br)cc1CCO ZINC000001420710 175051012 /nfs/dbraw/zinc/05/10/12/175051012.db2.gz MJLMNJAALNCYOX-UHFFFAOYSA-N 0 0 231.089 1.993 30 0 BDACRN CSc1cccc(S(N)(=O)=O)c1 ZINC000036533125 343319825 /nfs/dbraw/zinc/31/98/25/343319825.db2.gz MGPHDXOVGHRZJB-UHFFFAOYSA-N 0 0 203.288 1.056 30 0 BDACRN Cn1c(-c2ccccc2)ns/c1=N/C#N ZINC000100101312 180607602 /nfs/dbraw/zinc/60/76/02/180607602.db2.gz FHECVOVKWPDTPU-ZRDIBKRKSA-N 0 0 216.269 1.530 30 0 BDACRN COC(=O)c1cc(Cl)cc(N)c1[N+](=O)[O-] ZINC000115270314 387851477 /nfs/dbraw/zinc/85/14/77/387851477.db2.gz VWAXPEIKSDVOLN-UHFFFAOYSA-N 0 0 230.607 1.617 30 0 BDACRN COc1cc(NC(N)=S)ccc1F ZINC000067800234 175001861 /nfs/dbraw/zinc/00/18/61/175001861.db2.gz PIMOEZUKRNIFNV-UHFFFAOYSA-N 0 0 200.238 1.490 30 0 BDACRN CCC(=O)c1cc(OC)c(OC)cc1N ZINC000004245250 168254592 /nfs/dbraw/zinc/25/45/92/168254592.db2.gz OSZLLSFVPZYETG-UHFFFAOYSA-N 0 0 209.245 1.879 30 0 BDACRN COc1cc(-c2csc(=NN)[nH]2)ccc1O ZINC000004290866 174939207 /nfs/dbraw/zinc/93/92/07/174939207.db2.gz AVMGZLZRGSIOIO-UHFFFAOYSA-N 0 0 237.284 1.810 30 0 BDACRN NNC(=S)Nc1ccc(Cl)c(F)c1 ZINC000042581159 343444408 /nfs/dbraw/zinc/44/44/08/343444408.db2.gz SYXUDOBRVUKUOV-UHFFFAOYSA-N 0 0 219.672 1.639 30 0 BDACRN NS(=O)(=O)c1c(F)ccc(F)c1Cl ZINC000040571901 181529869 /nfs/dbraw/zinc/52/98/69/181529869.db2.gz WMISJSUWTSFELJ-UHFFFAOYSA-N 0 0 227.619 1.266 30 0 BDACRN Nc1ccc(NC(=O)C(F)(F)F)c(F)c1 ZINC000067802542 181714287 /nfs/dbraw/zinc/71/42/87/181714287.db2.gz HOTQJXIFPBWRLV-UHFFFAOYSA-N 0 0 222.141 1.909 30 0 BDACRN Fc1cccc(OCC2OCCO2)c1F ZINC000095733865 181002548 /nfs/dbraw/zinc/00/25/48/181002548.db2.gz HGHVKEVZFZSIJN-UHFFFAOYSA-N 0 0 216.183 1.717 30 0 BDACRN COC(=O)CCCCCC(OC)OC ZINC000115987077 370721719 /nfs/dbraw/zinc/72/17/19/370721719.db2.gz PRFTUWPGVGWACW-UHFFFAOYSA-N 0 0 204.266 1.729 30 0 BDACRN Cn1nc(C(F)(F)F)c(Br)c1N ZINC000071792222 384180339 /nfs/dbraw/zinc/18/03/39/384180339.db2.gz QUDKLFPQIWLKEQ-UHFFFAOYSA-N 0 0 244.014 1.784 30 0 BDACRN COc1cccc(F)c1S(C)(=O)=O ZINC000040571943 175274260 /nfs/dbraw/zinc/27/42/60/175274260.db2.gz STKSICUSUWAOEW-UHFFFAOYSA-N 0 0 204.222 1.238 30 0 BDACRN Fc1ccc(OCC2OCCO2)c(F)c1 ZINC000041228738 343417052 /nfs/dbraw/zinc/41/70/52/343417052.db2.gz OQPRAYXKTMGFSY-UHFFFAOYSA-N 0 0 216.183 1.717 30 0 BDACRN Fc1cccc(F)c1OCC1OCCO1 ZINC000095733809 181001031 /nfs/dbraw/zinc/00/10/31/181001031.db2.gz ZUMUSFJVLYHTDL-UHFFFAOYSA-N 0 0 216.183 1.717 30 0 BDACRN Cc1ccc(F)c(OCC2OCCO2)c1 ZINC000095734141 386543590 /nfs/dbraw/zinc/54/35/90/386543590.db2.gz LOCUFULHMDBWPP-UHFFFAOYSA-N 0 0 212.220 1.886 30 0 BDACRN CCOC(=O)c1c[nH]cc2nc(Cl)nc1-2 ZINC000260473962 387864092 /nfs/dbraw/zinc/86/40/92/387864092.db2.gz KDAITDITQACOLM-UHFFFAOYSA-N 0 0 225.635 1.788 30 0 BDACRN CCOC(=O)[C@@]1(C(F)(F)F)CCCN1 ZINC000067794527 170262226 /nfs/dbraw/zinc/26/22/26/170262226.db2.gz IFLJOJOIEIPTOY-SSDOTTSWSA-N 0 0 211.183 1.234 30 0 BDACRN CCOC(=O)[C@]1(C(F)(F)F)CCCN1 ZINC000067794525 170286246 /nfs/dbraw/zinc/28/62/46/170286246.db2.gz IFLJOJOIEIPTOY-ZETCQYMHSA-N 0 0 211.183 1.234 30 0 BDACRN CS(=O)(=O)c1c(F)cccc1Cl ZINC000040571861 175437066 /nfs/dbraw/zinc/43/70/66/175437066.db2.gz IXZYFKOSLVFRQU-UHFFFAOYSA-N 0 0 208.641 1.883 30 0 BDACRN OCC(CO)c1ccccc1Br ZINC000086371429 357345471 /nfs/dbraw/zinc/34/54/71/357345471.db2.gz DRALTOMIFDUMSL-UHFFFAOYSA-N 0 0 231.089 1.517 30 0 BDACRN Brc1ncn([C@@H]2CCCCO2)n1 ZINC000118150982 387851325 /nfs/dbraw/zinc/85/13/25/387851325.db2.gz PMOIJEIPLOFHIO-LURJTMIESA-N 0 0 232.081 1.740 30 0 BDACRN COC(=O)c1ccc(C)c(N2CCOCC2)c1 ZINC000004245065 536632784 /nfs/dbraw/zinc/63/27/84/536632784.db2.gz ZYTOTNPQJHDDFK-UHFFFAOYSA-N 0 0 235.283 1.618 30 0 BDACRN NNC(=S)Nc1cc(Cl)ccc1F ZINC000035284695 181517283 /nfs/dbraw/zinc/51/72/83/181517283.db2.gz NCGINPDSVYOTPH-UHFFFAOYSA-N 0 0 219.672 1.639 30 0 BDACRN Cc1ccc(S(=O)(=O)c2ccc(C)nn2)cc1 ZINC000015444409 384930615 /nfs/dbraw/zinc/93/06/15/384930615.db2.gz UEQIOBKHSAWMBD-UHFFFAOYSA-N 0 0 248.307 1.926 30 0 BDACRN Fc1cc(OCC2OCCO2)cc(F)c1F ZINC000095733901 386544051 /nfs/dbraw/zinc/54/40/51/386544051.db2.gz NFPQXXUDQXGHFV-UHFFFAOYSA-N 0 0 234.173 1.856 30 0 BDACRN O=C([O-])[C@@H]1CCC[N@@H+](C[C@@H](O)c2ccccc2)C1 ZINC000015442029 342896294 /nfs/dbraw/zinc/89/62/94/342896294.db2.gz BLEWGVDWVGFJNY-CHWSQXEVSA-N 0 0 249.310 1.517 30 0 BDACRN NNC(=S)Nc1c(F)cccc1Cl ZINC000067800201 383913745 /nfs/dbraw/zinc/91/37/45/383913745.db2.gz ITVRNBJQCFTFCI-UHFFFAOYSA-N 0 0 219.672 1.639 30 0 BDACRN CS(=O)(=O)Cc1cc(F)c(F)cc1F ZINC000004290608 384054295 /nfs/dbraw/zinc/05/42/95/384054295.db2.gz DHUUUTRYHQFMJX-UHFFFAOYSA-N 0 0 224.203 1.649 30 0 BDACRN O=C([O-])C1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000004298589 384054444 /nfs/dbraw/zinc/05/44/44/384054444.db2.gz VXHJLMQSEDWIOE-CYBMUJFWSA-N 0 0 249.310 1.517 30 0 BDACRN CCOC(=O)CS(=O)(=O)C1CCCCC1 ZINC000037684736 170229525 /nfs/dbraw/zinc/22/95/25/170229525.db2.gz UZEZJGAIWIFCAF-UHFFFAOYSA-N 0 0 234.317 1.297 30 0 BDACRN Nc1ncc(Cc2cccc(F)c2)c(N)n1 ZINC000013726676 342870955 /nfs/dbraw/zinc/87/09/55/342870955.db2.gz CBOOMIGGTVQYEO-UHFFFAOYSA-N 0 0 218.235 1.371 30 0 BDACRN O=C([O-])C1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000004298590 182428817 /nfs/dbraw/zinc/42/88/17/182428817.db2.gz VXHJLMQSEDWIOE-ZDUSSCGKSA-N 0 0 249.310 1.517 30 0 BDACRN CS(=O)(=O)Cc1cc(F)ccc1F ZINC000004290598 384052389 /nfs/dbraw/zinc/05/23/89/384052389.db2.gz KWYZGFBIHDYYDQ-UHFFFAOYSA-N 0 0 206.213 1.509 30 0 BDACRN Fc1ccc(OCC2OCCO2)c(F)c1F ZINC000095733847 386544036 /nfs/dbraw/zinc/54/40/36/386544036.db2.gz SPTABTZTXPEFAI-UHFFFAOYSA-N 0 0 234.173 1.856 30 0 BDACRN CCN1c2ccccc2S(=O)(=O)N(C)C1=O ZINC000015444365 132293191 /nfs/dbraw/zinc/29/31/91/132293191.db2.gz LYGSBTAORIFGTN-UHFFFAOYSA-N 0 0 240.284 1.267 30 0 BDACRN COc1cccc(Cc2cnc(N)nc2N)c1 ZINC000005115792 175272722 /nfs/dbraw/zinc/27/27/22/175272722.db2.gz VJSZGADWCZOKOK-UHFFFAOYSA-N 0 0 230.271 1.240 30 0 BDACRN COC(=O)C1(NC(=O)OC(C)(C)C)CC=CC1 ZINC000196043091 643454857 /nfs/dbraw/zinc/45/48/57/643454857.db2.gz ZXXOXQIRVGVCOU-UHFFFAOYSA-N 0 0 241.287 1.773 30 0 BDACRN OCCc1cccc(I)c1 ZINC000118253468 387851728 /nfs/dbraw/zinc/85/17/28/387851728.db2.gz XETGWOTWVPJOIP-UHFFFAOYSA-N 0 0 248.063 1.826 30 0 BDACRN CSC1=NS(=O)(=O)c2ccccc2N1C ZINC000015444355 132323087 /nfs/dbraw/zinc/32/30/87/132323087.db2.gz CCCFNPVVVYRURV-UHFFFAOYSA-N 0 0 242.325 1.544 30 0 BDACRN Cc1cc(F)ccc1OCC1OCCO1 ZINC000095734110 178091099 /nfs/dbraw/zinc/09/10/99/178091099.db2.gz NXJSLXKSPNUYQI-UHFFFAOYSA-N 0 0 212.220 1.886 30 0 BDACRN NCc1nnc(Nc2ccccc2)s1 ZINC000015443040 342896257 /nfs/dbraw/zinc/89/62/57/342896257.db2.gz SXOMRPFCVWHBMN-UHFFFAOYSA-N 0 0 206.274 1.740 30 0 BDACRN NNC(=S)Nc1ccccc1OC(F)F ZINC000034963552 342882596 /nfs/dbraw/zinc/88/25/96/342882596.db2.gz DPPHVOUSHUWYEN-UHFFFAOYSA-N 0 0 233.243 1.448 30 0 BDACRN Fc1ccc(OCC2OCCO2)cc1F ZINC000041228740 343417396 /nfs/dbraw/zinc/41/73/96/343417396.db2.gz CLLNRIHLKCTXAN-UHFFFAOYSA-N 0 0 216.183 1.717 30 0 BDACRN O=C1CC[C@@H](COCc2ccccc2)OC1 ZINC000113796100 368385070 /nfs/dbraw/zinc/38/50/70/368385070.db2.gz DNQRTSXXDMWFGZ-ZDUSSCGKSA-N 0 0 220.268 1.951 30 0 BDACRN Nc1ccc(NC(=O)C(F)(F)F)cc1F ZINC000067802541 383935331 /nfs/dbraw/zinc/93/53/31/383935331.db2.gz YGDSUUUSSUZXLI-UHFFFAOYSA-N 0 0 222.141 1.909 30 0 BDACRN COC(=O)CC(=O)Cc1c(F)cccc1F ZINC000015443391 173520831 /nfs/dbraw/zinc/52/08/31/173520831.db2.gz AZYPRKLIFOSTCT-UHFFFAOYSA-N 0 0 228.194 1.640 30 0 BDACRN COc1ccc(-c2cnnc(N)n2)cc1OC ZINC000004298978 175036559 /nfs/dbraw/zinc/03/65/59/175036559.db2.gz NSUCNGVZZIEMIS-UHFFFAOYSA-N 0 0 232.243 1.138 30 0 BDACRN OC[C@H](O)c1cccc(Br)c1 ZINC000090697441 527611984 /nfs/dbraw/zinc/61/19/84/527611984.db2.gz RPYUQIBEBQYKTK-QMMMGPOBSA-N 0 0 217.062 1.475 30 0 BDACRN Nc1cc2c(cc1C(=O)c1ccco1)OCCO2 ZINC000004245243 342745458 /nfs/dbraw/zinc/74/54/58/342745458.db2.gz SUEUALJXEBPLBH-UHFFFAOYSA-N 0 0 245.234 1.864 30 0 BDACRN NS(=O)(=O)c1c(F)c(F)ccc1Cl ZINC000040571876 181529842 /nfs/dbraw/zinc/52/98/42/181529842.db2.gz LSAZCHPZKNTWOE-UHFFFAOYSA-N 0 0 227.619 1.266 30 0 BDACRN OC[C@@H](O)c1ccc(C(F)(F)F)cc1 ZINC000034583497 183114127 /nfs/dbraw/zinc/11/41/27/183114127.db2.gz AJPLWVXTACBUHY-MRVPVSSYSA-N 0 0 206.163 1.731 30 0 BDACRN CCN1c2ccccc2S(=O)(=O)N=C1OC ZINC000015444377 132293167 /nfs/dbraw/zinc/29/31/67/132293167.db2.gz XVGIELFJSCBPCY-UHFFFAOYSA-N 0 0 240.284 1.218 30 0 BDACRN O=C([O-])[C@H]1CCC[N@@H+](C[C@H](O)c2ccccc2)C1 ZINC000004298588 342746220 /nfs/dbraw/zinc/74/62/20/342746220.db2.gz BLEWGVDWVGFJNY-STQMWFEESA-N 0 0 249.310 1.517 30 0 BDACRN COc1cc(C(=O)OC(C)C)ccc1N ZINC000036225922 357330766 /nfs/dbraw/zinc/33/07/66/357330766.db2.gz 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