smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(=O)OCCN(Cc1ccccc1)/N=N/c1cc(-c2c(N)nc(N)nc2CC)ccc1Cl ZINC000013863485 563003452 /nfs/dbraw/zinc/00/34/52/563003452.db2.gz MQOLFQNBFNLFFJ-NVQSTNCTSA-N 0 1 481.988 4.978 1 10 JJCFMN Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1[O-] ZINC000034073912 563111993 /nfs/dbraw/zinc/11/19/93/563111993.db2.gz JNXONJSMGZULEQ-UHFFFAOYSA-N 0 1 458.967 4.611 1 10 JJCFMN O=c1cc(CSc2nnc(-c3ccncc3)o2)[nH]n1-c1c2ccccc2nc2ccccc21 ZINC000049111397 563202268 /nfs/dbraw/zinc/20/22/68/563202268.db2.gz NBUUAKVPGDCJOL-UHFFFAOYSA-N 0 1 452.499 4.718 1 10 JJCFMN CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(Cl)cc1)CCc1cc(O)c(O)c(O)c1-2 ZINC000001628470 562921761 /nfs/dbraw/zinc/92/17/61/562921761.db2.gz BYNHVIFASNCTLV-KRWDZBQOSA-N 0 1 469.946 4.623 1 10 JJCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(OC)cc2)c1 ZINC000013863489 563003470 /nfs/dbraw/zinc/00/34/70/563003470.db2.gz AEGAAJWWFHYDIH-NVQSTNCTSA-N 0 1 497.987 4.596 1 10 JJCFMN Cc1c2cccc3c2n(c1-c1ccc(O)c(O)c1)C[C@@H](CCN1CCN(c2cc(C)ccn2)CC1)O3 ZINC000026469675 563027922 /nfs/dbraw/zinc/02/79/22/563027922.db2.gz RCVLKQGNIYPKGH-JOCHJYFZSA-N 0 1 484.600 4.705 1 10 JJCFMN Cc1ccc(N2CCN(C[C@H](O)COc3ccc4c(c3)CCCN4Cc3ccccc3)[C@H](C)C2)cc1 ZINC000040380555 563137686 /nfs/dbraw/zinc/13/76/86/563137686.db2.gz VNQBAVZVWMUZHC-IRPSRAIASA-N 0 1 485.672 4.898 1 10 JJCFMN CN(C)c1ccc(-c2nc3c(ncc(Br)c3N3CCN(c4ccccc4)CC3)[nH]2)cc1 ZINC000049047565 563199627 /nfs/dbraw/zinc/19/96/27/563199627.db2.gz YRFSJKATAFOKCA-UHFFFAOYSA-N 0 1 477.410 4.780 1 10 JJCFMN Cc1ccc(C)n1-c1ccccc1[C@@H]1C=Cn2c(=O)[nH]nc3c(OC(C)C)c(OC(C)C)c(=O)c1c2-3 ZINC000005542869 562934097 /nfs/dbraw/zinc/93/40/97/562934097.db2.gz PNFHIVLFAPPWPH-FQEVSTJZSA-N 0 1 486.572 4.635 1 10 JJCFMN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CCN1CCN(c2cccc(Cl)c2)CC1 ZINC000026161258 563022818 /nfs/dbraw/zinc/02/28/18/563022818.db2.gz YVBOVKRVGQVTIS-VWLOTQADSA-N 0 1 456.030 4.614 1 10 JJCFMN O=C1/C(=C\c2cccnc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000028233043 563058363 /nfs/dbraw/zinc/05/83/63/563058363.db2.gz FYSWFXXEYMAVNL-BWAHOGKJSA-N 0 1 458.993 4.835 1 10 JJCFMN Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)cn1 ZINC000038734026 563135296 /nfs/dbraw/zinc/13/52/96/563135296.db2.gz LMCTYGSRGRBZQE-UHFFFAOYSA-N 0 1 453.907 4.730 1 10 JJCFMN O=S(=O)(Nc1ccc(O)c(-c2c3c(ccc2O)OCO3)c1)c1cc(Cl)ccc1Cl ZINC000040407062 563140288 /nfs/dbraw/zinc/14/02/88/563140288.db2.gz LLHFIAUGEBTPHF-UHFFFAOYSA-N 0 1 454.287 4.601 1 10 JJCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(C)c2)c1 ZINC000013863509 563003483 /nfs/dbraw/zinc/00/34/83/563003483.db2.gz VNNVOYRMHLWWGK-NVQSTNCTSA-N 0 1 481.988 4.896 1 10 JJCFMN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CCN1CCN(c2cccc(Cl)c2)CC1 ZINC000026161265 563022776 /nfs/dbraw/zinc/02/27/76/563022776.db2.gz YVBOVKRVGQVTIS-RUZDIDTESA-N 0 1 456.030 4.614 1 10 JJCFMN COc1ccc(CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(O)c1 ZINC000045227119 563179953 /nfs/dbraw/zinc/17/99/53/563179953.db2.gz YYCMYUPKZPNVMF-UHFFFAOYSA-N 0 1 468.544 4.603 1 10 JJCFMN Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)n1 ZINC000034073378 563112000 /nfs/dbraw/zinc/11/20/00/563112000.db2.gz XKQBFQCHXFDUKO-UHFFFAOYSA-N 0 1 453.907 4.730 1 10 JJCFMN CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1 ZINC000036413409 563130075 /nfs/dbraw/zinc/13/00/75/563130075.db2.gz DBOOVRFZCUSBJF-UHFFFAOYSA-N 0 1 475.364 4.663 1 10 JJCFMN CN1CCN(c2ccc(CNc3ccc4ncc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CC1 ZINC000045192976 563176515 /nfs/dbraw/zinc/17/65/15/563176515.db2.gz KZFDCZRBONTTAL-UHFFFAOYSA-N 0 1 482.510 4.659 1 10 JJCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=NN(CCOC(C)=O)Cc2ccccc2)c1 ZINC000263620943 581093302 /nfs/dbraw/zinc/09/33/02/581093302.db2.gz QKBISNUGIKKCIM-UHFFFAOYSA-N 0 1 467.961 4.588 1 10 in-vitro JJCFMN COC(=O)Nc1ccc2c(c1)nc1c(C)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026838869 563036719 /nfs/dbraw/zinc/03/67/19/563036719.db2.gz NOLGVHQDVUXASK-UHFFFAOYSA-N 0 1 480.546 4.998 1 10 JJCFMN Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)ccn1 ZINC000038514377 563134878 /nfs/dbraw/zinc/13/48/78/563134878.db2.gz HVZHPEYTMAOZRT-UHFFFAOYSA-N 0 1 453.907 4.730 1 10 JJCFMN Cc1ccc(N2CCN(C[C@@H](O)COc3ccc4c(c3)CCCN4Cc3ccccc3)[C@H](C)C2)cc1 ZINC000058536429 563206923 /nfs/dbraw/zinc/20/69/23/563206923.db2.gz VNQBAVZVWMUZHC-VAVYLYDRSA-N 0 1 485.672 4.898 1 10 JJCFMN CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592703 291541339 /nfs/dbraw/zinc/54/13/39/291541339.db2.gz KEGWYDDLKGMTJV-DDNFDBJVSA-N 0 1 476.573 4.643 1 10 biogenic,in-vitro JJCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2C)c1 ZINC000013863507 563003465 /nfs/dbraw/zinc/00/34/65/563003465.db2.gz QIGDCGPOOCFANG-NVQSTNCTSA-N 0 1 481.988 4.896 1 10 JJCFMN CCN(CC)CCOc1c2ccccc2c2oc3c(c2c1C(=O)OC)C(=O)c1ccccc1C3=O ZINC000028568060 563069920 /nfs/dbraw/zinc/06/99/20/563069920.db2.gz OHYFDYUPUPHUDP-UHFFFAOYSA-N 0 1 471.509 4.869 1 10 JJCFMN CC1(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3cccnc3)cc2)CCOCC1 ZINC000038310368 563133801 /nfs/dbraw/zinc/13/38/01/563133801.db2.gz IURAIAJMBHUDBN-UHFFFAOYSA-N 0 1 470.978 4.835 1 10 JJCFMN Cc1c2cccc3c2n(c1-c1ccc(O)c(O)c1)C[C@H](CCN1CCN(c2cc(C)ccn2)CC1)O3 ZINC000026469682 563027934 /nfs/dbraw/zinc/02/79/34/563027934.db2.gz RCVLKQGNIYPKGH-QFIPXVFZSA-N 0 1 484.600 4.705 1 10 JJCFMN O=C1/C(=C/c2cccnc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000028234662 563058396 /nfs/dbraw/zinc/05/83/96/563058396.db2.gz FYSWFXXEYMAVNL-XIEYBQDHSA-N 0 1 458.993 4.835 1 10 JJCFMN COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)CC2)c(OC)c1 ZINC000045253052 563181987 /nfs/dbraw/zinc/18/19/87/563181987.db2.gz MVSROBKUXHYXAP-UHFFFAOYSA-N 0 1 473.617 4.703 1 10 JJCFMN CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CC[NH+](Cc1cc(Cl)ccc1[O-])CC2 ZINC000011973499 562958075 /nfs/dbraw/zinc/95/80/75/562958075.db2.gz ANSXFLLKXANJKX-RPWUZVMVSA-N 0 1 466.965 4.672 1 10 JJCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(C)cc2)c1 ZINC000013863511 563003461 /nfs/dbraw/zinc/00/34/61/563003461.db2.gz KLISWJNSCMENKW-NVQSTNCTSA-N 0 1 481.988 4.896 1 10 JJCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2)c1 ZINC000018068911 563014458 /nfs/dbraw/zinc/01/44/58/563014458.db2.gz QKBISNUGIKKCIM-QVIHXGFCSA-N 0 1 467.961 4.588 1 10 in-vitro JJCFMN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(NC(=O)OC)ccc21 ZINC000029468762 563104358 /nfs/dbraw/zinc/10/43/58/563104358.db2.gz LGCSJYJOVZAZSE-UHFFFAOYSA-N 0 1 465.535 4.723 1 10 JJCFMN COc1ccc2nc3ccccc3c(-n3[nH]c(CSc4nnc(-c5ccncc5)o4)cc3=O)c2c1 ZINC000049068085 563200912 /nfs/dbraw/zinc/20/09/12/563200912.db2.gz GMKFYOOGQPLOKC-UHFFFAOYSA-N 0 1 482.525 4.727 1 10 JJCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(F)cc2)c1 ZINC000013863499 563003454 /nfs/dbraw/zinc/00/34/54/563003454.db2.gz RNAPBKRIXYBLAL-NVQSTNCTSA-N 0 1 485.951 4.727 1 10 JJCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2F)c1 ZINC000013863495 563003458 /nfs/dbraw/zinc/00/34/58/563003458.db2.gz BKUKMQLXHBPECK-NVQSTNCTSA-N 0 1 485.951 4.727 1 10 JJCFMN COc1ccc(CN2CCN(CCO[C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(O)c1 ZINC000045302680 563186550 /nfs/dbraw/zinc/18/65/50/563186550.db2.gz SQXFUONBSABMAQ-MHZLTWQESA-N 0 1 467.009 4.978 1 10 JJCFMN O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1 ZINC000040847921 563149460 /nfs/dbraw/zinc/14/94/60/563149460.db2.gz CJPNLBGKNVFQAL-HHHXNRCGSA-N 0 1 492.063 4.855 1 10 JJCFMN COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4F)cc3)CC2)c(OC)c1 ZINC000045303079 563187140 /nfs/dbraw/zinc/18/71/40/563187140.db2.gz MVRFCJABGVNBIY-UHFFFAOYSA-N 0 1 491.607 4.842 1 10 JJCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(F)c2)c1 ZINC000013863497 563003487 /nfs/dbraw/zinc/00/34/87/563003487.db2.gz XIHSMJLUOGBNQP-NVQSTNCTSA-N 0 1 485.951 4.727 1 10 JJCFMN Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Br)cc1)C2 ZINC000029131760 563097259 /nfs/dbraw/zinc/09/72/59/563097259.db2.gz PEHDXIUGSKXPKF-UHFFFAOYSA-N 0 1 476.223 4.642 1 10 JJCFMN Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc[n+]1[O-] ZINC000038801708 563135465 /nfs/dbraw/zinc/13/54/65/563135465.db2.gz ZTNLUDSKAPDYEE-UHFFFAOYSA-N 0 1 458.967 4.611 1 10 JJCFMN O=C(Cn1c(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc2ccccc21)Nc1ccccc1 ZINC000045337735 563190638 /nfs/dbraw/zinc/19/06/38/563190638.db2.gz ZQJYEGZBFIIBQT-JWGURIENSA-N 0 1 480.549 4.952 1 10 JJCFMN COc1ccccc1N1C(=O)/C(=C\c2cc3ccccc3n2Cc2ccccc2)C(=O)NC1=S ZINC000045371188 563193757 /nfs/dbraw/zinc/19/37/57/563193757.db2.gz NEVRQHBLBUGJCP-PGMHBOJBSA-N 0 1 467.550 4.530 1 10 JJCFMN COC(=O)c1c2c(oc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1OCCN1CCCC1 ZINC000028567978 563069910 /nfs/dbraw/zinc/06/99/10/563069910.db2.gz MPRJXIBHCLPEPI-UHFFFAOYSA-N 0 1 469.493 4.623 1 10 JJCFMN COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CC[N@@H+](C)C(C)(C)C(=O)[O-])(c1ccc(F)cc1)C2=O ZINC000028572034 563071161 /nfs/dbraw/zinc/07/11/61/563071161.db2.gz QLULNNAKXVRCQU-QHCPKHFHSA-N 0 1 482.335 4.643 1 10 JJCFMN O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000034208825 563112498 /nfs/dbraw/zinc/11/24/98/563112498.db2.gz XJNWBZFDSDEBRN-UHFFFAOYSA-N 0 1 456.829 4.665 1 10 JJCFMN CN1CCN(c2ccc(CNc3ccc4ncc(-c5cccc(OC(F)(F)F)c5)n4n3)cc2)CC1 ZINC000045229212 563180624 /nfs/dbraw/zinc/18/06/24/563180624.db2.gz VKASASQBXALFGN-UHFFFAOYSA-N 0 1 482.510 4.659 1 10 JJCFMN CCN1CCN(c2ccc3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1 ZINC000013671939 562982646 /nfs/dbraw/zinc/98/26/46/562982646.db2.gz VJZDFHCEKLRILF-LFYBBSHMSA-N 0 1 470.495 4.927 1 10 JJCFMN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)c(N)cc21 ZINC000026940439 563037784 /nfs/dbraw/zinc/03/77/84/563037784.db2.gz SOTQEEKLGXEHOQ-UHFFFAOYSA-N 0 1 487.379 4.856 1 10 JJCFMN CSc1ccc2c(cc1=O)[C@@H](NC(=O)C13CC4CC(CC(C4)C1)C3)CCc1cc(O)c(O)c(O)c1-2 ZINC000013779620 562991552 /nfs/dbraw/zinc/99/15/52/562991552.db2.gz PEKIAJGFWDEKHT-XVWUWYCTSA-N 0 1 493.625 4.872 1 10 JJCFMN COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CC[N@@H+](C)C(C)(C)C(=O)[O-])(c1ccc(F)cc1)C2=O ZINC000028572033 563071192 /nfs/dbraw/zinc/07/11/92/563071192.db2.gz QLULNNAKXVRCQU-HSZRJFAPSA-N 0 1 482.335 4.643 1 10 JJCFMN O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1 ZINC000040847923 563149429 /nfs/dbraw/zinc/14/94/29/563149429.db2.gz CJPNLBGKNVFQAL-MHZLTWQESA-N 0 1 492.063 4.855 1 10 JJCFMN COc1ccc(CN2CCN(CCO[C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(O)c1 ZINC000045302681 563186576 /nfs/dbraw/zinc/18/65/76/563186576.db2.gz SQXFUONBSABMAQ-HHHXNRCGSA-N 0 1 467.009 4.978 1 10 JJCFMN