smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ncccn3)c2C#N)cc(OC)c1OC ZINC000000688216 551526416 /nfs/dbraw/zinc/52/64/16/551526416.db2.gz KKJQDTKMYCAYES-UHFFFAOYSA-N 0 0 513.579 4.834 10 30 KJEERN CCn1c2ccc(C#N)cc2[n+](CC)c1/C=C/C=C1\N(CC)c2ccc(C#N)cc2N1CCCCS(=O)(=O)[O-] ZINC000002512191 552126728 /nfs/dbraw/zinc/12/67/28/552126728.db2.gz YWYCGJBGMVFFMH-UHFFFAOYSA-O 0 0 545.689 4.581 10 30 KJEERN N#Cc1ccc(S(=O)(=O)Oc2ccc(Oc3ccc(OS(=O)(=O)c4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N ZINC000003096174 552287262 /nfs/dbraw/zinc/28/72/62/552287262.db2.gz XQRKBYWGKRHQLG-UHFFFAOYSA-N 0 0 582.575 4.501 10 30 KJEERN N#Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C#N)cc2)cc1 ZINC000003139617 552294246 /nfs/dbraw/zinc/29/42/46/552294246.db2.gz LTAGNZMYDHBRDH-UHFFFAOYSA-N 0 0 506.543 4.767 10 30 KJEERN C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)cc1)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000004097954 560195133 /nfs/dbraw/zinc/19/51/33/560195133.db2.gz WWZMXEIBZCEIFB-ACAXUWNGSA-N 0 0 598.692 4.736 10 30 in-vitro KJEERN CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C ZINC000008234257 565089217 /nfs/dbraw/zinc/08/92/17/565089217.db2.gz NEZVVESVXBEHTR-YYHKZOSKSA-N 0 0 612.804 4.502 10 30 biogenic,in-vitro KJEERN C=C(C)[C@]12C[C@@H](C)[C@]34O[C@@]5(CCCCCCC[C@@H](C)[C@@H]6[C@@H]3[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]6C)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2 ZINC000008234265 561705339 /nfs/dbraw/zinc/70/53/39/561705339.db2.gz IAPHKDDUYAWCMB-RVXSWFTCSA-N 0 0 638.798 4.519 10 30 in-vitro KJEERN N=C(NOC(=O)c1cc2ccccc2oc1=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000008626668 561706374 /nfs/dbraw/zinc/70/63/74/561706374.db2.gz DJSVCIFLQYDQPK-UHFFFAOYSA-N 0 0 513.384 4.990 10 30 KJEERN C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000008752751 553135439 /nfs/dbraw/zinc/13/54/39/553135439.db2.gz TXFFKUUHLVSAHD-NNAGEYCMSA-N 0 0 506.627 4.892 10 30 KJEERN C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000016956732 553585022 /nfs/dbraw/zinc/58/50/22/553585022.db2.gz TXFFKUUHLVSAHD-PQRKSKNISA-N 0 0 506.627 4.892 10 30 KJEERN CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3cccnc3)C2=O)cc1OC ZINC000018129345 561758164 /nfs/dbraw/zinc/75/81/64/561758164.db2.gz YNDQZUWYUWFKLA-CSBWODFHSA-N 0 0 503.580 4.836 10 30 KJEERN C=CCn1c(CCc2ccccc2)nnc1SCCC(=O)Nc1sc(C(=O)OCC)c(C)c1C#N ZINC000020167963 553600924 /nfs/dbraw/zinc/60/09/24/553600924.db2.gz SHPAWDDZNQCKIK-UHFFFAOYSA-N 0 0 509.657 4.789 10 30 KJEERN O=C(CSc1nnc(NN=Cc2ccc(OCc3ccc(F)cc3)o2)[nH]1)NC1C2CC3CC(C2)CC1C3 ZINC000020424859 553647895 /nfs/dbraw/zinc/64/78/95/553647895.db2.gz HMFNTJGSAOZYBH-KVSWJAHQSA-N 0 0 524.622 4.595 10 30 KJEERN COc1cccc([C@@H](CN2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023430074 553775675 /nfs/dbraw/zinc/77/56/75/553775675.db2.gz MQYOXFQATADYDG-FRXPANAUSA-N 0 0 510.638 4.708 10 30 KJEERN COc1cccc([C@H](CN2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023430080 553775693 /nfs/dbraw/zinc/77/56/93/553775693.db2.gz MQYOXFQATADYDG-JBOQNHBVSA-N 0 0 510.638 4.708 10 30 KJEERN COc1cccc([C@@H](CN2CCN(C(=O)N[C@H]3C[C@H]3c3ccccc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023430084 553775657 /nfs/dbraw/zinc/77/56/57/553775657.db2.gz MQYOXFQATADYDG-OIFRRMEBSA-N 0 0 510.638 4.708 10 30 KJEERN COc1cccc([C@H](CN2CCN(C(=O)N[C@H]3C[C@H]3c3ccccc3)CC2)OCc2ccc(C#N)cc2)c1 ZINC000023430090 553775601 /nfs/dbraw/zinc/77/56/01/553775601.db2.gz MQYOXFQATADYDG-DTXPUJKBSA-N 0 0 510.638 4.708 10 30 KJEERN COc1cc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1NCCC#N ZINC000031351535 553861577 /nfs/dbraw/zinc/86/15/77/553861577.db2.gz UUELCUSRXBMTAG-WCWDXBQESA-N 0 0 506.273 4.973 10 30 KJEERN C=CCN1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@H](c3ccc(C)cc3)N(C(=O)CC)CC4)o2)CC1 ZINC000034685757 553987758 /nfs/dbraw/zinc/98/77/58/553987758.db2.gz HJZZMYIJJGWWNI-HKBQPEDESA-N 0 0 527.665 4.995 10 30 KJEERN C=CCN1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@@H](c3ccc(C)cc3)N(C(=O)CC)CC4)o2)CC1 ZINC000034685758 553987681 /nfs/dbraw/zinc/98/76/81/553987681.db2.gz HJZZMYIJJGWWNI-WJOKGBTCSA-N 0 0 527.665 4.995 10 30 KJEERN C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)NCC(F)(F)C(F)(F)F)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O ZINC000035308284 562045092 /nfs/dbraw/zinc/04/50/92/562045092.db2.gz SVCSMAZYWOQCBW-NVJMFHFGSA-N 0 0 519.551 4.766 10 30 investigational KJEERN Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCC([NH+]3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 ZINC000036412221 562060526 /nfs/dbraw/zinc/06/05/26/562060526.db2.gz QVLZVRFIGXNZMN-UHFFFAOYSA-N 0 0 526.486 4.912 10 30 investigational KJEERN CCOC(=O)COc1c(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(C)C2=O)cc1OC ZINC000038535125 554274898 /nfs/dbraw/zinc/27/48/98/554274898.db2.gz NJUVFILDJCJXSQ-MBRGSNNOSA-N 0 0 505.390 4.633 10 30 KJEERN CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1 ZINC000040393317 562073924 /nfs/dbraw/zinc/07/39/24/562073924.db2.gz DYLHJNWFUXMPCG-UHFFFAOYSA-N 0 0 522.600 4.766 10 30 KJEERN C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)NCC(F)(F)C(F)(F)F)=CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000040565191 562077917 /nfs/dbraw/zinc/07/79/17/562077917.db2.gz SVCSMAZYWOQCBW-ATJQIHTOSA-N 0 0 519.551 4.766 10 30 KJEERN CCCCCCCc1nnn(CC(I)=C(I)I)n1 ZINC000043411564 562648315 /nfs/dbraw/zinc/64/83/15/562648315.db2.gz RTNHAHFHEWOVCX-UHFFFAOYSA-N 0 0 585.997 4.660 10 30 KJEERN COc1cc(C=C(C(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000044221814 562652733 /nfs/dbraw/zinc/65/27/33/562652733.db2.gz UBAXBJGMRVTJRB-LUZURFALSA-N 0 0 502.519 4.778 10 30 KJEERN C=CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCC(=O)OC(C)(C)C ZINC000044699220 554302762 /nfs/dbraw/zinc/30/27/62/554302762.db2.gz JSUURNVGHQJQRC-UHFFFAOYSA-N 0 0 548.758 4.751 10 30 in-vitro KJEERN C=C1C([C@@H](C)[C@H]2CC=C(C)C(=O)O2)=CC[C@]2(C)[C@H]1C[C@]1(O)C=C3C=CC(=O)OC(C)(C)[C@@H]3[C@H](OC(C)=O)C[C@H]12 ZINC000049780464 291856141 /nfs/dbraw/zinc/85/61/41/291856141.db2.gz VPYOIPWGVNGDBV-XVLJLTBWSA-N 0 0 536.665 4.914 10 30 KJEERN COc1cc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccccc3C(F)(F)F)c2C#N)cc(OC)c1OC ZINC000053277277 554331006 /nfs/dbraw/zinc/33/10/06/554331006.db2.gz VHQJTHMPUNUFFW-UHFFFAOYSA-N 0 0 543.527 4.850 10 30 KJEERN C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1)C(F)(F)F ZINC000053313345 562697628 /nfs/dbraw/zinc/69/76/28/562697628.db2.gz WVYSNOLVBZRZDR-CYBMUJFWSA-N 0 0 542.473 4.540 10 30 in-vitro KJEERN Cc1cc(C#N)cc(C)c1Nc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br ZINC000064549147 562708003 /nfs/dbraw/zinc/70/80/03/562708003.db2.gz KJQMIGLUMAJBDG-UHFFFAOYSA-N 0 0 520.435 4.651 10 30 KJEERN N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(-c6ccccc6)cc5)n4)CO[C@H]23)c1 ZINC000067899030 291879642 /nfs/dbraw/zinc/87/96/42/291879642.db2.gz LRBCTCDFVIOPMP-KUXCXQDQSA-N 0 0 519.561 4.878 10 30 KJEERN C=CCOC(=O)C[C@@H](O)C[C@H]1CCN2[C@](c3ccc(F)cc3)(O1)[C@]1(c3ccccc3)O[C@]1(C(=O)Nc1ccccc1)[C@@]2(O)C(C)C ZINC000072130201 553640896 /nfs/dbraw/zinc/64/08/96/553640896.db2.gz YVZRKOVVTBBKSK-OTCZNQHRSA-N 0 0 630.713 4.601 10 30 in-vitro KJEERN C=CCOC(=O)C[C@@H](O)C[C@H]1CCN2[C@@](O)(C(C)C)[C@@]3(C(=O)Nc4ccccc4)O[C@@]3(c3ccccc3)[C@@]2(c2ccc(F)cc2)O1 ZINC000072130202 553640948 /nfs/dbraw/zinc/64/09/48/553640948.db2.gz YVZRKOVVTBBKSK-CGUNOMFQSA-N 0 0 630.713 4.601 10 30 in-vitro KJEERN C=CCOC(=O)C[C@@H](O)C[C@H]1CCN2[C@@](O)(c3ccc(F)cc3)[C@]3(c4ccccc4)O[C@]3(C(=O)Nc3ccccc3)[C@@]2(C(C)C)O1 ZINC000072130203 553640942 /nfs/dbraw/zinc/64/09/42/553640942.db2.gz NCWKXXNHQXONBV-CGUNOMFQSA-N 0 0 630.713 4.601 10 30 in-vitro KJEERN CC[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000072132692 553643945 /nfs/dbraw/zinc/64/39/45/553643945.db2.gz LLYWPLUTWPBBOB-NNOACGNSSA-N 0 0 534.715 4.831 10 30 in-vitro KJEERN CC[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@@]2(C)[C@@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000072132693 553644046 /nfs/dbraw/zinc/64/40/46/553644046.db2.gz LLYWPLUTWPBBOB-NJDNATKRSA-N 0 0 534.715 4.831 10 30 in-vitro KJEERN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000077273301 553657250 /nfs/dbraw/zinc/65/72/50/553657250.db2.gz PNVFLAIIVHMUHJ-QVSIZTKGSA-N 0 0 525.800 4.808 10 30 in-vitro KJEERN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000077273308 553657614 /nfs/dbraw/zinc/65/76/14/553657614.db2.gz PNVFLAIIVHMUHJ-VAZPAFHYSA-N 0 0 525.800 4.808 10 30 in-vitro KJEERN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1Cl ZINC000095571765 562769231 /nfs/dbraw/zinc/76/92/31/562769231.db2.gz SFCFRMFUPGFADK-HXUWFJFHSA-N 0 0 500.780 4.968 10 30 KJEERN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1)c1ccccc1Cl ZINC000095571766 562769218 /nfs/dbraw/zinc/76/92/18/562769218.db2.gz SFCFRMFUPGFADK-FQEVSTJZSA-N 0 0 500.780 4.968 10 30 KJEERN CC(C)[C@H](NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O ZINC000095580000 562771773 /nfs/dbraw/zinc/77/17/73/562771773.db2.gz GTCSIQFTNPTSLO-ZEQRLZLVSA-N 0 0 572.518 4.641 10 30 KJEERN Cc1ccc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1 ZINC000095589936 562775104 /nfs/dbraw/zinc/77/51/04/562775104.db2.gz FKYSRBZUEXVNJW-UHFFFAOYSA-N 0 0 519.527 4.541 10 30 KJEERN C[C@@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF ZINC000095803167 553713428 /nfs/dbraw/zinc/71/34/28/553713428.db2.gz XTULMSXFIHGYFS-VGVSATPFSA-N 0 0 538.584 4.927 10 30 KJEERN CCCCCCCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21 ZINC000100032034 554186555 /nfs/dbraw/zinc/18/65/55/554186555.db2.gz PKBYDRQVCHPTIT-FCSRKKJFSA-N 0 0 525.642 4.819 10 30 KJEERN CCCCCCCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21 ZINC000100032043 554186572 /nfs/dbraw/zinc/18/65/72/554186572.db2.gz PKBYDRQVCHPTIT-JQWGDDAYSA-N 0 0 525.642 4.819 10 30 KJEERN C=CC[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OCc2ccccc2)C1=O ZINC000100074234 554203497 /nfs/dbraw/zinc/20/34/97/554203497.db2.gz CZXFETNZSZYWMW-RZLMRTLUSA-N 0 0 514.574 4.957 10 30 KJEERN C=CCN(C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2)c1)c1ccccc1 ZINC000101220934 554687068 /nfs/dbraw/zinc/68/70/68/554687068.db2.gz PSVQKZMOEINVJX-BVAGGSTKSA-N 0 0 545.643 4.952 10 30 KJEERN C=CCN(C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2ccncc2)c1)c1ccccc1 ZINC000101220938 554687095 /nfs/dbraw/zinc/68/70/95/554687095.db2.gz UKCFZUHGRXTLPV-BVAGGSTKSA-N 0 0 545.643 4.952 10 30 KJEERN C=CCN1C2=C(C(=O)N(CC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)C2)[C@H](c2cccc(Cl)c2)NC1=O ZINC000101238368 554692772 /nfs/dbraw/zinc/69/27/72/554692772.db2.gz URRSFKCJEWAKML-SVEHJYQDSA-N 0 0 541.051 4.789 10 30 KJEERN C=CCN1C2=C(C(=O)N(CC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)C2)[C@@H](c2cccc(Cl)c2)NC1=O ZINC000101238372 554692758 /nfs/dbraw/zinc/69/27/58/554692758.db2.gz URRSFKCJEWAKML-ABYGYWHVSA-N 0 0 541.051 4.789 10 30 KJEERN C=CCN1C2=C(C(=O)N(CC(=O)N[C@H](Cc3ccccc3)c3ccccc3)C2)[C@H](c2cccc(Cl)c2)NC1=O ZINC000101238376 554692787 /nfs/dbraw/zinc/69/27/87/554692787.db2.gz URRSFKCJEWAKML-IRPSRAIASA-N 0 0 541.051 4.789 10 30 KJEERN C=CCN1C2=C(C(=O)N(CC(=O)N[C@H](Cc3ccccc3)c3ccccc3)C2)[C@@H](c2cccc(Cl)c2)NC1=O ZINC000101238381 554692762 /nfs/dbraw/zinc/69/27/62/554692762.db2.gz URRSFKCJEWAKML-VAVYLYDRSA-N 0 0 541.051 4.789 10 30 KJEERN C=CCN1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@H](c3ccc(F)cc3)N(C(=O)C3CC3)CC4)o2)CC1 ZINC000101250136 554694096 /nfs/dbraw/zinc/69/40/96/554694096.db2.gz NRVWTBWXEVDNEJ-PMERELPUSA-N 0 0 543.639 4.826 10 30 KJEERN C=CCN1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@@H](c3ccc(F)cc3)N(C(=O)C3CC3)CC4)o2)CC1 ZINC000101250138 554694076 /nfs/dbraw/zinc/69/40/76/554694076.db2.gz NRVWTBWXEVDNEJ-SSEXGKCCSA-N 0 0 543.639 4.826 10 30 KJEERN C=CCN1CCN(C(=O)c2csc(COc3ccc4c(c3)[C@H](c3ccc(C)cc3)N(C(=O)CC)CC4)n2)CC1 ZINC000101250206 554694041 /nfs/dbraw/zinc/69/40/41/554694041.db2.gz NFDHWGLQQJZHST-PMERELPUSA-N 0 0 544.721 4.858 10 30 KJEERN C=CCN1CCN(C(=O)c2csc(COc3ccc4c(c3)[C@@H](c3ccc(C)cc3)N(C(=O)CC)CC4)n2)CC1 ZINC000101250208 554694071 /nfs/dbraw/zinc/69/40/71/554694071.db2.gz NFDHWGLQQJZHST-SSEXGKCCSA-N 0 0 544.721 4.858 10 30 KJEERN COCC(=O)Nc1c2cc(NCc3ccc(C#CC(C)(C)O)cc3)cnc2n(CCc2c[nH]c3ccccc23)c1C(=O)OC ZINC000102022820 554867504 /nfs/dbraw/zinc/86/75/04/554867504.db2.gz XVTMXQAHFDXTKG-UHFFFAOYSA-N 0 0 593.684 4.866 10 30 KJEERN COCC(=O)Nc1c2cc(NCc3ccc(C#CC(C)(C)O)cc3)cnc2n(CCCc2ccccc2)c1C(=O)OC ZINC000102189633 554894070 /nfs/dbraw/zinc/89/40/70/554894070.db2.gz XXHQPKPOVDRTAJ-UHFFFAOYSA-N 0 0 568.674 4.775 10 30 KJEERN CCCCCCCCCCn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000102756294 555048958 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