smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)(COS(C)(=O)=O)CC1 ZINC000100074926 518801708 /nfs/dbraw/zinc/80/17/08/518801708.db2.gz YXSWITRNWRHJJT-UHFFFAOYSA-N 0 0 415.530 1.346 10 30 HDEERN CCOc1ccc(C(=O)NC[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)cn1 ZINC000328602756 569416590 /nfs/dbraw/zinc/41/65/90/569416590.db2.gz CUEYRYFPFRPSPW-HNNXBMFYSA-N 0 0 413.478 1.716 10 30 HDEERN N#Cc1cnc(N2CCC[C@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)c(Cl)c1 ZINC000328603154 569416928 /nfs/dbraw/zinc/41/69/28/569416928.db2.gz FFAMZUPUBYRMMK-HOCLYGCPSA-N 0 0 400.870 1.576 10 30 HDEERN N#Cc1cnc(N2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)c(Cl)c1 ZINC000328603155 569416942 /nfs/dbraw/zinc/41/69/42/569416942.db2.gz FFAMZUPUBYRMMK-ZBFHGGJFSA-N 0 0 400.870 1.576 10 30 HDEERN COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)C[C@@H]4[C@@]3(C)[C@H]([C@H](O)[C@@H](OC)[C@@]4(C)O)[C@@]2(C)C1=O ZINC000008221345 560207821 /nfs/dbraw/zinc/20/78/21/560207821.db2.gz POGHHDUAPIJTLG-CVCWIBDGSA-N 0 0 410.507 1.248 10 30 in-vitro HDEERN CC(C)C[C@H](C(=O)N[C@@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO ZINC000044699818 571314299 /nfs/dbraw/zinc/31/42/99/571314299.db2.gz FWFGIHPGRQZWIW-KSZLIROESA-N 0 0 406.479 1.858 10 30 HDEERN C=CCN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OC)=C1CC(=O)OC ZINC000020220479 569018750 /nfs/dbraw/zinc/01/87/50/569018750.db2.gz PDDQDWKGYSLXPU-NRFANRHFSA-N 0 0 409.398 1.542 10 30 HDEERN C=C1C(=O)O[C@@H]2/C=C(\CO)CCC=C(CO)[C@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12 ZINC000252670768 569319402 /nfs/dbraw/zinc/31/94/02/569319402.db2.gz LQQVURUBFJKELJ-YQWIHJJDSA-N 0 0 422.474 1.605 10 30 HDEERN CCOc1ccc(C(=O)NC[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)cn1 ZINC000328602757 569416589 /nfs/dbraw/zinc/41/65/89/569416589.db2.gz CUEYRYFPFRPSPW-OAHLLOKOSA-N 0 0 413.478 1.716 10 30 HDEERN C=CCN1CCN(C2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)C(=O)C1=O ZINC000035478947 518865035 /nfs/dbraw/zinc/86/50/35/518865035.db2.gz AUUGYBVLSABAKC-UHFFFAOYSA-N 0 0 421.519 1.095 10 30 HDEERN CCCCCCCCCCCC(=O)OC[C@H](COC[C@H](O)CO)OC[C@H](O)CO ZINC000100047917 559129208 /nfs/dbraw/zinc/12/92/08/559129208.db2.gz XFDRHYXXXLBRDQ-AQNXPRMDSA-N 0 0 422.559 1.559 10 30 HDEERN CN1CC(=O)N2[C@H](C[C@@]34O[C@@]3(Nc3ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O ZINC000077313170 569391395 /nfs/dbraw/zinc/39/13/95/569391395.db2.gz KHIZOIVUANRQQJ-VVBCARDSSA-N 0 0 405.410 1.577 10 30 in-vitro HDEERN COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@H]4[C@@]3(C)[C@H]([C@@H]3OCO[C@H]3[C@@]4(C)O)[C@@]2(C)C1=O ZINC000006030556 560204532 /nfs/dbraw/zinc/20/45/32/560204532.db2.gz DUAQCTANPNATFA-KOEFXMDHSA-N 0 0 406.475 1.822 10 30 in-vitro HDEERN C=CCN1CCN(S(=O)(=O)[C@H]2CON(C)[C@@H]2/C=C/c2ccc(OC)cc2)CC1 ZINC000107831723 560897219 /nfs/dbraw/zinc/89/72/19/560897219.db2.gz ASOJJEWXHUCXRW-YECZOLDGSA-N 0 0 407.536 1.456 10 30 HDEERN C/C(Cl)=C/Cn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033909833 518476840 /nfs/dbraw/zinc/47/68/40/518476840.db2.gz PPTYIGKHTOOGDJ-SXWKSSHOSA-N 0 0 417.813 1.920 10 30 HDEERN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1 ZINC000102697070 523370650 /nfs/dbraw/zinc/37/06/50/523370650.db2.gz HZJACASCSXONKA-GOBJLOIFSA-N 0 0 423.469 1.844 10 30 HDEERN CSCC[C@@H](C=O)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O ZINC000071788516 559149014 /nfs/dbraw/zinc/14/90/14/559149014.db2.gz MIJCLXMVHRUXTO-ULQDDVLXSA-N 0 0 402.557 1.932 10 30 HDEERN COCCN(C)c1cnn([C@@H]2CCCN(C(=O)c3ccc(C#N)cc3C)C2)c(=O)c1 ZINC000328607586 569418980 /nfs/dbraw/zinc/41/89/80/569418980.db2.gz WPEGOMOTJQNGKT-GOSISDBHSA-N 0 0 409.490 1.983 10 30 HDEERN C[C@@]12C[C@@H](C3=CC(=O)OC3)C[C@@]1(O)C[C@@H]1CC[C@@]3(O)C[C@H](O)CC[C@]3(C=O)[C@H]1C2 ZINC000040180579 525915492 /nfs/dbraw/zinc/91/54/92/525915492.db2.gz IQNBKMSBJXGCDH-QNKJVBASSA-N 0 0 404.503 1.898 10 30 HDEERN COC1(c2nc(-c3cnccn3)no2)CCN(CC(=O)Nc2cccc(C#N)c2)CC1 ZINC000583615960 560776405 /nfs/dbraw/zinc/77/64/05/560776405.db2.gz XOYNJWMQVXGUAP-UHFFFAOYSA-N 0 0 419.445 1.974 10 30 HDEERN N#Cc1cnc(NC[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)c(Cl)c1 ZINC000583623212 560776567 /nfs/dbraw/zinc/77/65/67/560776567.db2.gz XUBWZMVNDNHJJJ-CYBMUJFWSA-N 0 0 400.870 1.950 10 30 HDEERN N=C1O[C@@H](c2ccc(Cl)cc2Cl)C(=N/NC(N)=S)/C1=N/NC(N)=S ZINC000140478908 569363586 /nfs/dbraw/zinc/36/35/86/569363586.db2.gz FZYQYILGHUVFCT-WKJPTVABSA-N 0 0 404.308 1.420 10 30 HDEERN CC(C)N(C)c1cnn([C@H]2CCCN(C(=O)CNc3ccc(C#N)cn3)C2)c(=O)c1 ZINC000328604325 571305592 /nfs/dbraw/zinc/30/55/92/571305592.db2.gz JJBZJXDTIWCFRP-KRWDZBQOSA-N 0 0 409.494 1.630 10 30 HDEERN CSCC[C@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O ZINC000007998874 560733180 /nfs/dbraw/zinc/73/31/80/560733180.db2.gz RJWLAIMXRBDUMH-IKGGRYGDSA-N 0 0 401.573 1.505 10 30 aggregator,in-vitro HDEERN N#Cc1ccc2ncc(CN3CCC[C@H](n4ncc(N5CC[C@H](O)C5)cc4=O)C3)n2c1 ZINC000328604444 569417526 /nfs/dbraw/zinc/41/75/26/569417526.db2.gz JXIWCFJYKCCIMW-PXNSSMCTSA-N 0 0 419.489 1.171 10 30 HDEERN C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 ZINC000146458959 290667973 /nfs/dbraw/zinc/66/79/73/290667973.db2.gz BZQDHZDSIXPDSS-LAQJBZHXSA-N 0 0 422.430 1.187 10 30 HDEERN C=CCOC[C@@H](O)CN1CCO[C@H](CN(CCOC)C(=O)c2ccc(OC)cc2)C1 ZINC000034691367 121242953 /nfs/dbraw/zinc/24/29/53/121242953.db2.gz URFDEDURMYRKTK-FPOVZHCZSA-N 0 0 422.522 1.048 10 30 HDEERN C#CCOC[C@H](O)CN(CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156842 518311070 /nfs/dbraw/zinc/31/10/70/518311070.db2.gz VKMDMQUHNVTFIT-CQSZACIVSA-N 0 0 405.520 1.323 10 30 HDEERN C[C@]12C[C@@H](C3=CC(=O)OC3)C[C@@]1(O)C[C@@H]1CC[C@]3(O)C[C@H](O)CC[C@]3(C=O)[C@H]1C2 ZINC000040180580 525353897 /nfs/dbraw/zinc/35/38/97/525353897.db2.gz IQNBKMSBJXGCDH-NFIPBCMSSA-N 0 0 404.503 1.898 10 30 HDEERN CSCC[C@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(C)=O ZINC000016082672 559078203 /nfs/dbraw/zinc/07/82/03/559078203.db2.gz RJWLAIMXRBDUMH-ZACQAIPSSA-N 0 0 401.573 1.505 10 30 in-vitro HDEERN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NCc1ccc(O)cc1 ZINC000009138510 527339654 /nfs/dbraw/zinc/33/96/54/527339654.db2.gz QDGKSWUZAYDSKG-LDADJPATSA-N 0 0 406.420 1.767 10 30 HDEERN CNC(=O)C1=C(NNc2ccc(Cl)cc2)C(=O)N(C2CCCCC2)[C@H]1C(=O)NC ZINC000105710367 569363509 /nfs/dbraw/zinc/36/35/09/569363509.db2.gz YXOXXOSSIXLEPJ-SQCIDRPUSA-N 0 0 419.913 1.760 10 30 HDEERN CNC(=O)C1=C(NNc2ccc(Cl)cc2)C(=O)N(C2CCCCC2)[C@@H]1C(=O)NC ZINC000136113634 569363599 /nfs/dbraw/zinc/36/35/99/569363599.db2.gz YXOXXOSSIXLEPJ-PDANPFCRSA-N 0 0 419.913 1.760 10 30 HDEERN COc1cc(C#N)ccc1CN1CCC[C@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 ZINC000328602371 569416529 /nfs/dbraw/zinc/41/65/29/569416529.db2.gz BLLBCTGGXPWAON-ICSRJNTNSA-N 0 0 409.490 1.532 10 30 HDEERN CCOc1cccnc1C(=O)NC[C@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1 ZINC000328604500 569417469 /nfs/dbraw/zinc/41/74/69/569417469.db2.gz KFLALRYGGFJTOC-HNNXBMFYSA-N 0 0 413.478 1.716 10 30 HDEERN CC(C)N(C)c1cnn([C@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)c(=O)c1 ZINC000328608112 569419296 /nfs/dbraw/zinc/41/92/96/569419296.db2.gz YAPCCQKMZYSILT-KRWDZBQOSA-N 0 0 415.519 1.985 10 30 HDEERN C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)C[C@]1(CO1)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@@]12O ZINC000004098088 291189099 /nfs/dbraw/zinc/18/90/99/291189099.db2.gz RGPNOZYPJYBPCP-UPVVJIFBSA-N 0 0 418.442 1.374 10 30 biogenic,in-vitro HDEERN C=CCOC(=O)C1=C(C)OC(=O)[C@@]12c1ccccc1NC(N)=C2C(=O)OCCOC ZINC000020569122 518973557 /nfs/dbraw/zinc/97/35/57/518973557.db2.gz XESLWQPLTPUKBO-NRFANRHFSA-N 0 0 414.414 1.270 10 30 HDEERN CCCn1c(N=NCc2ccc(Br)cc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008892074 557813206 /nfs/dbraw/zinc/81/32/06/557813206.db2.gz AWGLJSFCIUSYKB-QGMBQPNBSA-N 0 0 421.255 1.747 10 30 HDEERN C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C[C@@H](OC(C)=O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3 ZINC000261492105 569059267 /nfs/dbraw/zinc/05/92/67/569059267.db2.gz MFYNTWZAYXDJQB-HVQJFDAVSA-N 0 0 410.463 1.881 10 30 biogenic HDEERN C=C1C(=O)O[C@@H]2/C=C(\CO)CCC=C(CO)[C@H](OC(C)=O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12 ZINC000252670767 569319374 /nfs/dbraw/zinc/31/93/74/569319374.db2.gz LQQVURUBFJKELJ-XOYVVFADSA-N 0 0 422.474 1.605 10 30 HDEERN C=CCOC[C@@H](O)CN1CCO[C@@H](CN(CCOC)C(=O)c2ccc(OC)cc2)C1 ZINC000034691368 121242987 /nfs/dbraw/zinc/24/29/87/121242987.db2.gz URFDEDURMYRKTK-PZJWPPBQSA-N 0 0 422.522 1.048 10 30 HDEERN C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@@H]1OC(C)=O ZINC000043510356 518587609 /nfs/dbraw/zinc/58/76/09/518587609.db2.gz COWWBPRRBQOULA-NABHEWRGSA-N 0 0 406.431 1.420 10 30 HDEERN C[C@@]12C[C@@H](C3=CC(=O)OC3)C[C@@]1(O)C[C@@H]1CC[C@@]3(O)C[C@H](O)CC[C@@]3(C=O)[C@H]1C2 ZINC000032916806 525915762 /nfs/dbraw/zinc/91/57/62/525915762.db2.gz IQNBKMSBJXGCDH-DUAOCNCJSA-N 0 0 404.503 1.898 10 30 HDEERN NS(=O)(=O)c1ccc(N=NCc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1 ZINC000009090950 527314378 /nfs/dbraw/zinc/31/43/78/527314378.db2.gz PTBDNLPVAGGXCC-XDHOZWIPSA-N 0 0 405.436 1.525 10 30 HDEERN CS(=O)(=O)OCCOCCOCCOCCOCCOCc1ccccc1 ZINC000390835881 559034512 /nfs/dbraw/zinc/03/45/12/559034512.db2.gz ILKVVAFIJJSDHU-UHFFFAOYSA-N 0 0 406.497 1.246 10 30 HDEERN COc1cc(C#N)ccc1CN1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 ZINC000328602372 569416511 /nfs/dbraw/zinc/41/65/11/569416511.db2.gz BLLBCTGGXPWAON-QUCCMNQESA-N 0 0 409.490 1.532 10 30 HDEERN C=CCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)C(C)C)CC1 ZINC000036211639 518917090 /nfs/dbraw/zinc/91/70/90/518917090.db2.gz YCYMCARPRQQLFX-IBGZPJMESA-N 0 0 415.490 1.711 10 30 HDEERN COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@H]4[C@@]3(C)[C@H]([C@H](O)[C@@H](OC)[C@@]4(C)O)[C@@]2(C)C1=O ZINC000006030551 560204607 /nfs/dbraw/zinc/20/46/07/560204607.db2.gz OFOPXAFBCZQTFU-KOEFXMDHSA-N 0 0 408.491 1.456 10 30 in-vitro HDEERN CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@@H](O)C(=O)NO ZINC000095570449 568510002 /nfs/dbraw/zinc/51/00/02/568510002.db2.gz FWFGIHPGRQZWIW-OKZBNKHCSA-N 0 0 406.479 1.858 10 30 in-vitro HDEERN CCOc1cccnc1C(=O)NC[C@@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1 ZINC000328604502 569417638 /nfs/dbraw/zinc/41/76/38/569417638.db2.gz KFLALRYGGFJTOC-OAHLLOKOSA-N 0 0 413.478 1.716 10 30 HDEERN COc1ccsc1C(=O)NC[C@@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1 ZINC000328607769 569419005 /nfs/dbraw/zinc/41/90/05/569419005.db2.gz XAPDPBPDWYPQIA-CYBMUJFWSA-N 0 0 404.492 1.993 10 30 HDEERN COC(=O)C1=C(C)NC(=Cc2ccc(CNS(=O)(=O)c3ccccc3)o2)C1=O ZINC000033344730 522870233 /nfs/dbraw/zinc/87/02/33/522870233.db2.gz TVVUKJUEEPTMSQ-YBEGLDIGSA-N 0 0 402.428 1.718 10 30 HDEERN COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000006030555 560204565 /nfs/dbraw/zinc/20/45/65/560204565.db2.gz MPKJVOULXZBGDT-ATNJLCLCSA-N 0 0 406.475 1.822 10 30 in-vitro HDEERN C=CCOC(=O)C1=C(C)N(CC(=O)OCC)C(=O)[C@]12c1ccccc1-c1oc(N)nc12 ZINC000020167614 569018681 /nfs/dbraw/zinc/01/86/81/569018681.db2.gz JMKFVYXURJCOFF-JOCHJYFZSA-N 0 0 423.425 1.932 10 30 HDEERN C=CCN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OC)=C1CC(=O)OC ZINC000020220480 569018780 /nfs/dbraw/zinc/01/87/80/569018780.db2.gz PDDQDWKGYSLXPU-OAQYLSRUSA-N 0 0 409.398 1.542 10 30 HDEERN N#Cc1ccc(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 ZINC000012564621 526585284 /nfs/dbraw/zinc/58/52/84/526585284.db2.gz SAMXOOFTGBHNEE-DEDYPNTBSA-N 0 0 415.431 1.933 10 30 HDEERN Cc1ccc(S(=O)(=O)N=C2NCN(CCOC(=O)Nc3ccccc3)CN2)cc1 ZINC000020368259 525561184 /nfs/dbraw/zinc/56/11/84/525561184.db2.gz AZPZWTWYHZLTHU-UHFFFAOYSA-N 0 0 417.491 1.698 10 30 HDEERN C[C@]12C[C@@H](C3=CC(=O)OC3)C[C@@]1(O)C[C@@H]1CC[C@]3(O)C[C@H](O)CC[C@@]3(C=O)[C@H]1C2 ZINC000169676043 560765290 /nfs/dbraw/zinc/76/52/90/560765290.db2.gz IQNBKMSBJXGCDH-JATXINAKSA-N 0 0 404.503 1.898 10 30 HDEERN C=C1C(=O)O[C@@H]2/C=C(\CO)CCC=C(CO)[C@H](OC(C)=O)[C@H](OC(=O)[C@@H](C)CC)[C@H]12 ZINC000252670766 569237515 /nfs/dbraw/zinc/23/75/15/569237515.db2.gz LQQVURUBFJKELJ-NITNELKASA-N 0 0 422.474 1.605 10 30 HDEERN C=CCC(O)(CC=C)CNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)c(F)c1 ZINC000055089442 518685760 /nfs/dbraw/zinc/68/57/60/518685760.db2.gz XTJOFQKDDQBLAI-GOSISDBHSA-N 0 0 407.461 1.655 10 30 HDEERN CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO ZINC000044699816 558261619 /nfs/dbraw/zinc/26/16/19/558261619.db2.gz FWFGIHPGRQZWIW-BZSNNMDCSA-N 0 0 406.479 1.858 10 30 in-vitro HDEERN COc1ccc(C=NNC(=N)c2nonc2N)cc1CSc1nnc(C)s1 ZINC000017082862 558815203 /nfs/dbraw/zinc/81/52/03/558815203.db2.gz GWYHACBAQOEFCB-NGYBGAFCSA-N 0 0 404.481 1.852 10 30 HDEERN C[C@]12C[C@@H](C3=CC(=O)OC3)C[C@@]1(O)C[C@@H]1CC[C@@]3(O)C[C@H](O)CC[C@@]3(C=O)[C@H]1C2 ZINC000032916808 525353454 /nfs/dbraw/zinc/35/34/54/525353454.db2.gz IQNBKMSBJXGCDH-VNOQEONHSA-N 0 0 404.503 1.898 10 30 HDEERN N#CC1=c2oc(=O)/c(=C\c3ccccc3F)n2-c2oc(N)nc2[C@H]1c1ccccc1F ZINC000020494549 568613769 /nfs/dbraw/zinc/61/37/69/568613769.db2.gz HIBZOYPQPKNEGC-NDCSFFLDSA-N 0 0 418.359 1.927 10 30 HDEERN 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