smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1OCc1nnc(N2CCSC[C@@H]2C)n1CCCSc1nccs1 ZINC001300659842 1069366035 /nfs/dbraw/zinc/36/60/35/1069366035.db2.gz HLPSGHPRTQQWMC-INIZCTEOSA-N 0 0 477.681 4.446 20 10 JICDRN CC(=O)N1CC[C@@H](CN(C)c2nnc(CC(C)C)n2Cc2ccc(N3CCC(C)CC3)cc2)C1 ZINC001359359777 1069450870 /nfs/dbraw/zinc/45/08/70/1069450870.db2.gz ADCIKTXOHZLDIV-DEOSSOPVSA-N 0 0 466.674 4.066 20 10 JICDRN CC(C)(C)C(=O)NC[C@H]1CCCN(c2nnc(C3CC3)n2CCCSc2nccs2)C1 ZINC001359490850 1069699394 /nfs/dbraw/zinc/69/93/94/1069699394.db2.gz CJCCIZOTZYIOLB-MRXNPFEDSA-N 0 0 462.689 4.173 20 10 JICDRN CC(C)(C)C(=O)NC[C@H]1CCCN(c2nnc(-c3ccc[nH]3)n2CCCSc2nccs2)C1 ZINC001359490952 1069700732 /nfs/dbraw/zinc/70/07/32/1069700732.db2.gz FXNBKSCRBSLCPB-QGZVFWFLSA-N 0 0 487.699 4.291 20 10 JICDRN CC(C)c1nnc(N2CCC[C@@H](OCC(F)(F)F)C2)n1Cc1ccc2c(c1)CCCN2C ZINC001359709891 1070378488 /nfs/dbraw/zinc/37/84/88/1070378488.db2.gz VQPLQFNLVWRTEH-LJQANCHMSA-N 0 0 451.537 4.380 20 10 JICDRN COc1ccc(N2CCCN(c3nnc(-c4ccccn4)n3CCCCOC(C)C)CC2)cc1 ZINC001315515285 1064461316 /nfs/dbraw/zinc/46/13/16/1064461316.db2.gz KJGNBUWNHYTQFZ-UHFFFAOYSA-N 0 0 464.614 4.271 20 10 JICDRN COC[C@H](C)Cn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CCO[C@@H](C(C)C)C1 ZINC001315778735 1065108149 /nfs/dbraw/zinc/10/81/49/1065108149.db2.gz VUGPQAZILSEACI-NTKDMRAZSA-N 0 0 451.615 4.496 20 10 JICDRN COC[C@@H](C)Cn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CCO[C@H](C(C)C)C1 ZINC001315778707 1065108157 /nfs/dbraw/zinc/10/81/57/1065108157.db2.gz VUGPQAZILSEACI-CYFREDJKSA-N 0 0 451.615 4.496 20 10 JICDRN COC[C@H](Cn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CCSC(C)(C)C1)OC ZINC001315796171 1065142911 /nfs/dbraw/zinc/14/29/11/1065142911.db2.gz OYKZHRHBSPLJBQ-NRFANRHFSA-N 0 0 469.655 4.346 20 10 JICDRN COC[C@@H](F)Cn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CC(C)(C)OC[C@@H]1C ZINC001315809405 1065153472 /nfs/dbraw/zinc/15/34/72/1065153472.db2.gz APZQWGDBILZGNL-ICSRJNTNSA-N 0 0 455.578 4.341 20 10 JICDRN COC[C@@H](F)Cn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CCO[C@@H](C(F)(F)F)C1 ZINC001315810988 1065157436 /nfs/dbraw/zinc/15/74/36/1065157436.db2.gz NKMGAXZWBDVGFH-FXAWDEMLSA-N 0 0 481.494 4.105 20 10 JICDRN COCC1(Cn2c(C(=O)NC(C)C)nnc2N(C)Cc2ccc(N3CCCC3)cc2)CCCCC1 ZINC001315841749 1065225221 /nfs/dbraw/zinc/22/52/21/1065225221.db2.gz YYMNMAPPDYTIEN-UHFFFAOYSA-N 0 0 482.673 4.250 20 10 JICDRN COCC1=CCN(c2nnc(-c3ccc(OC)cc3)n2CCCSc2nccs2)CC1 ZINC001315860902 1065270727 /nfs/dbraw/zinc/27/07/27/1065270727.db2.gz KHUIXWMYQZZMOB-UHFFFAOYSA-N 0 0 457.625 4.376 20 10 JICDRN COC[C@H]1CCCN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CCOCC(F)F)C1 ZINC001315890878 1065349335 /nfs/dbraw/zinc/34/93/35/1065349335.db2.gz QSFIVTZCHMJMCB-FQEVSTJZSA-N 0 0 473.568 4.497 20 10 JICDRN COC[C@@H]1CCN(c2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)n2Cc2ccc(N(C)C)cc2C)C1 ZINC001315921957 1065429781 /nfs/dbraw/zinc/42/97/81/1065429781.db2.gz RTELALWOCHXJOP-OFNKIYASSA-N 0 0 498.672 4.246 20 10 JICDRN COC[C@H]1CN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CCCOC(F)(F)F)CCO1 ZINC001315930796 1065450362 /nfs/dbraw/zinc/45/03/62/1065450362.db2.gz QEGWVDFKXDWDBY-HXUWFJFHSA-N 0 0 493.530 4.131 20 10 JICDRN COC[C@@H]1CN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CCCOC(F)(F)F)CCO1 ZINC001315930795 1065450468 /nfs/dbraw/zinc/45/04/68/1065450468.db2.gz QEGWVDFKXDWDBY-FQEVSTJZSA-N 0 0 493.530 4.131 20 10 JICDRN COC[C@H]1CN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CCSC(F)(F)F)CCO1 ZINC001315934863 1065462175 /nfs/dbraw/zinc/46/21/75/1065462175.db2.gz YQSMCAAMOCRUCS-LJQANCHMSA-N 0 0 495.571 4.457 20 10 JICDRN COCCN(c1nnc([C@@H]2CCCOC2)n1Cc1ccc(N(C)C)cc1C)[C@@H]1CC[C@H](C)C1 ZINC001316078506 1065720509 /nfs/dbraw/zinc/72/05/09/1065720509.db2.gz JBWLAHVGEUXMQV-BPUDTRNYSA-N 0 0 455.647 4.236 20 10 JICDRN CS[C@H]1CCCCN(c2nnc(Cn3nc(C)cc3C)n2Cc2ccc(N(C)C)cc2C)C1 ZINC001316431008 1066267596 /nfs/dbraw/zinc/26/75/96/1066267596.db2.gz RJORJGHIGKRABI-QHCPKHFHSA-N 0 0 467.687 4.284 20 10 JICDRN CSCC[C@@H](C)N(C)c1nnc([C@@H]2CCC(=O)N2)n1Cc1ccc(N2CCC(C)CC2)cc1 ZINC001316449904 1066327643 /nfs/dbraw/zinc/32/76/43/1066327643.db2.gz WCBAFJBLDBMGBS-KNQAVFIVSA-N 0 0 470.687 4.092 20 10 JICDRN C[C@@H]1CN(c2nnc(-c3ccccn3)n2Cc2ccc(N(C)C)c(F)c2)CCN1C(=O)OC(C)(C)C ZINC001316486600 1066407817 /nfs/dbraw/zinc/40/78/17/1066407817.db2.gz CMLKZHGARNMPBC-GOSISDBHSA-N 0 0 495.603 4.039 20 10 JICDRN C[C@@H]1CN(c2nnc(Cc3cccnc3)n2Cc2ccc(N(C)C)c(F)c2)C[C@H](C)C1(F)F ZINC001316500610 1066460310 /nfs/dbraw/zinc/46/03/10/1066460310.db2.gz GLVRHDXVNVYFJS-CALCHBBNSA-N 0 0 458.532 4.245 20 10 JICDRN COC(=O)c1ccc(C(=O)O[C@H](C)C(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cn1 ZINC001337204972 1066465543 /nfs/dbraw/zinc/46/55/43/1066465543.db2.gz SWRNUFFLPKMKBX-OAHLLOKOSA-N 0 0 472.444 4.305 20 10 JICDRN CCOc1ccc2c(c1)CN(c1cc([N+](=O)[O-])c(OC)c(Br)c1[N+](=O)[O-])CC2 ZINC001337983340 1066523398 /nfs/dbraw/zinc/52/33/98/1066523398.db2.gz WZXFFIDFSCTACF-UHFFFAOYSA-N 0 0 452.261 4.236 20 10 JICDRN OC1(C(F)(F)F)CCN(c2nnc([C@H]3CCCCO3)n2CCCSc2nccs2)CC1 ZINC001316583077 1066599229 /nfs/dbraw/zinc/59/92/29/1066599229.db2.gz VKHWRNPFMBXSRO-CQSZACIVSA-N 0 0 477.578 4.052 20 10 JICDRN C/C(=C\C(=O)N(Cc1ccc(N(C)C)cc1)C1CC1)C(=O)N(Cc1ccc(N(C)C)cc1)C1CC1 ZINC001346316847 1066659364 /nfs/dbraw/zinc/65/93/64/1066659364.db2.gz AOLFFGKSBQAMPF-DYTRJAOYSA-N 0 0 474.649 4.447 20 10 JICDRN C[C@@H](OC(=O)c1csc(-c2ccco2)n1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC001317791272 1066690424 /nfs/dbraw/zinc/69/04/24/1066690424.db2.gz UIISWFCZEAGGLS-CYBMUJFWSA-N 0 0 472.478 4.363 20 10 JICDRN CCNC(=O)COc1ccc(CNC(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)cc1OC ZINC001317881639 1066751155 /nfs/dbraw/zinc/75/11/55/1066751155.db2.gz FTNOFRCLAIFYHI-UHFFFAOYSA-N 0 0 469.969 4.201 20 10 JICDRN O=C(Nc1cc(Br)ccc1N1CCOCC1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC001317917666 1066785901 /nfs/dbraw/zinc/78/59/01/1066785901.db2.gz XEOAIZVCQBOINM-IBGZPJMESA-N 0 0 490.398 4.204 20 10 JICDRN CCOc1ccc(N2C[C@@H](C(=O)Nc3sc4c(c3C(=O)OC)CCCCC4)CC2=O)cc1 ZINC001350440039 1066958353 /nfs/dbraw/zinc/95/83/53/1066958353.db2.gz MDOXSJDJORAKHD-HNNXBMFYSA-N 0 0 456.564 4.194 20 10 JICDRN O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)[C@@H]1CSC[C@H]1c1ccccc1 ZINC001350759549 1066997704 /nfs/dbraw/zinc/99/77/04/1066997704.db2.gz CIUDONVOBWQJNP-VQTJNVASSA-N 0 0 450.526 4.305 20 10 JICDRN CN1CCN(c2ccc(/C=C(\c3nc4ccccc4[nH]3)S(=O)(=O)c3ccccc3)cc2F)CC1 ZINC001318288787 1067003861 /nfs/dbraw/zinc/00/38/61/1067003861.db2.gz KIECHWYXBJRWED-XIEYBQDHSA-N 0 0 476.577 4.426 20 10 JICDRN COCCn1c(C)c(C)c2cc(C(=O)NCCNC(=O)c3ccccc3C(F)(F)F)ccc21 ZINC001318298125 1067006825 /nfs/dbraw/zinc/00/68/25/1067006825.db2.gz CAHZOSKXDGIHQJ-UHFFFAOYSA-N 0 0 461.484 4.083 20 10 JICDRN Cc1cn(C(C)(C)C(=O)NCc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)nc1C(F)(F)F ZINC001350933765 1067022737 /nfs/dbraw/zinc/02/27/37/1067022737.db2.gz QREMKRYDSRZGIY-GJZGRUSLSA-N 0 0 456.484 4.015 20 10 JICDRN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)Nc1ccc(Oc2cccc(S(C)(=O)=O)c2)cc1 ZINC001200760719 1067058594 /nfs/dbraw/zinc/05/85/94/1067058594.db2.gz KZBGFANJYNAORS-OAHLLOKOSA-N 0 0 456.520 4.046 20 10 JICDRN O=C(c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)N(Cc1ccccc1)CC(F)F ZINC001354742684 1067072657 /nfs/dbraw/zinc/07/26/57/1067072657.db2.gz JZSBTGDOBRKBTH-UHFFFAOYSA-N 0 0 450.397 4.278 20 10 JICDRN CC(C)(C)OC(=O)[C@]1(C(=O)N[C@@H]2CCCN(c3ccc(OC(F)F)cc3)C2)CC=CCC1 ZINC001354754731 1067078508 /nfs/dbraw/zinc/07/85/08/1067078508.db2.gz KJSMAKQZLNXJIK-MZNJEOGPSA-N 0 0 450.526 4.441 20 10 JICDRN Oc1cccc(Br)c1CN1CCn2c(c(Br)nc2C(F)(F)F)C1 ZINC001474744529 1067085646 /nfs/dbraw/zinc/08/56/46/1067085646.db2.gz JDGJLEZLPVAPCM-UHFFFAOYSA-N 0 0 455.072 4.148 20 10 JICDRN Cc1ccc(NC(=O)N(C)Cc2ccc(N3CCCC3)cc2)c(C)c1S(=O)(=O)NC1CC1 ZINC001200780296 1067092067 /nfs/dbraw/zinc/09/20/67/1067092067.db2.gz DCOILDOMWXKYGI-UHFFFAOYSA-N 0 0 456.612 4.008 20 10 JICDRN COC(=O)CCCN1C(=O)/C(=C/c2ccc(OC(F)F)cc2OC(F)F)SC1=S ZINC001321446247 1067132979 /nfs/dbraw/zinc/13/29/79/1067132979.db2.gz FMOTYGMFPGZULX-GHXNOFRVSA-N 0 0 453.435 4.044 20 10 JICDRN COc1cc(Cl)c(Br)cc1C(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC001351696505 1067170779 /nfs/dbraw/zinc/17/07/79/1067170779.db2.gz NIAAWCYKGXMIMZ-ZDUSSCGKSA-N 0 0 453.764 4.439 20 10 JICDRN Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)OCc2nnc3n2c2ccsc2c(=O)n3C)c1 ZINC001321912209 1067226413 /nfs/dbraw/zinc/22/64/13/1067226413.db2.gz HDAUQXATNTYECH-UHFFFAOYSA-N 0 0 467.938 4.061 20 10 JICDRN COC(=O)[C@@H](NC(=O)Cc1cc(C)n(-c2ccccc2)c1C)c1ccc(Br)cc1 ZINC001351984441 1067262740 /nfs/dbraw/zinc/26/27/40/1067262740.db2.gz CKAIRNREXIJVEV-QFIPXVFZSA-N 0 0 455.352 4.430 20 10 JICDRN CO[C@H]1CCCN(c2nnc(COc3ccc(C)cc3)n2CCCSc2nccs2)C1 ZINC001300771769 1067320339 /nfs/dbraw/zinc/32/03/39/1067320339.db2.gz FFNJBUHBGVSWTJ-IBGZPJMESA-N 0 0 459.641 4.420 20 10 JICDRN COc1cc(Br)c(OC)c(C(=O)NCc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)c1 ZINC001323443906 1067321133 /nfs/dbraw/zinc/32/11/33/1067321133.db2.gz YACCDEYWWBMTEM-KBPBESRZSA-N 0 0 481.362 4.149 20 10 JICDRN NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)CC3c4ccccc4Oc4ccccc43)cc2)C1 ZINC001323465631 1067321947 /nfs/dbraw/zinc/32/19/47/1067321947.db2.gz VIBUQRMZGNZPMT-FQEVSTJZSA-N 0 0 455.558 4.332 20 10 JICDRN CCCc1noc2nc(CC)cc(C(=O)NCc3ccc(N4C[C@@H](C)O[C@@H](C)C4)c(F)c3)c12 ZINC001355129585 1067377892 /nfs/dbraw/zinc/37/78/92/1067377892.db2.gz HDCAKRQPQBJYCO-IYBDPMFKSA-N 0 0 454.546 4.420 20 10 JICDRN C[C@@H]1CN(c2ccc(CNC(=O)[C@@H](c3c(F)cccc3Cl)N(C)C)cc2F)C[C@H](C)O1 ZINC001355130341 1067378096 /nfs/dbraw/zinc/37/80/96/1067378096.db2.gz LHXKCQMRAVYVRR-ZCCHDVMBSA-N 0 0 451.945 4.151 20 10 JICDRN CC(C)N(Cc1ccc(N(C)C)cc1)C(=O)COc1ccc(I)cc1 ZINC001355635882 1067537822 /nfs/dbraw/zinc/53/78/22/1067537822.db2.gz LZZLBYMYFSYEFT-UHFFFAOYSA-N 0 0 452.336 4.173 20 10 JICDRN CN(C)c1ccc(CN(Cc2ccco2)C(=O)c2cc(N3CCNC3=O)ccc2Cl)cc1 ZINC001355695474 1067553748 /nfs/dbraw/zinc/55/37/48/1067553748.db2.gz CHOHVLBIGPOKLZ-UHFFFAOYSA-N 0 0 452.942 4.371 20 10 JICDRN Cc1cc(CC(=O)NC[C@H](c2ccccc2)N2CCOCC2)c(C)n1-c1ccc(Cl)cc1 ZINC001352599452 1067573578 /nfs/dbraw/zinc/57/35/78/1067573578.db2.gz KXVMWMPJSMQYCX-RUZDIDTESA-N 0 0 451.998 4.480 20 10 JICDRN C[C@@H]1CN(c2ccc(CNC(=O)c3cc(NC(=O)C(C)(C)C)ccc3F)cc2F)C[C@H](C)O1 ZINC001356037007 1067642277 /nfs/dbraw/zinc/64/22/77/1067642277.db2.gz RKDWRZPOHFKFBH-IYBDPMFKSA-N 0 0 459.537 4.493 20 10 JICDRN CCOC(=O)c1c2c(sc1NC(=O)CCC(=O)N1CCOc3ccccc31)CCCCC2 ZINC001356630497 1067796327 /nfs/dbraw/zinc/79/63/27/1067796327.db2.gz ICXIOHLHVCGXNF-UHFFFAOYSA-N 0 0 456.564 4.338 20 10 JICDRN Cc1cc(CNC(=O)Nc2ccc(S(=O)(=O)N(C)C3CC3)cc2)c(C)n1-c1ccccc1 ZINC001200252973 1067891644 /nfs/dbraw/zinc/89/16/44/1067891644.db2.gz GNSITMINISYCHH-UHFFFAOYSA-N 0 0 452.580 4.199 20 10 JICDRN COc1ccc(N2CCCN(c3nnc(CC(C)(C)C)n3CCC3CCOCC3)CC2)cc1 ZINC001300247850 1067982092 /nfs/dbraw/zinc/98/20/92/1067982092.db2.gz QQCUHTOEPOEQMD-UHFFFAOYSA-N 0 0 455.647 4.409 20 10 JICDRN COc1ccc(N2CCN(c3nnc(-c4cccc(C)n4)n3CC(C)(C)SC)CC2)cc1F 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