smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C=C2CN(C)C[C@@H]3C2=NC(=S)N[C@@H]3c2ccc(C)cc2)cc1 ZINC000006522398 204182943 /nfs/dbraw/zinc/18/29/43/204182943.db2.gz TWQNLQSVHIFNMC-LDZGDMBKSA-N 0 1 375.541 4.319 1 0 GIAFMN O[C@@]12CCCC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N(Cc1cccc(F)c1)CC2 ZINC000006576853 204184799 /nfs/dbraw/zinc/18/47/99/204184799.db2.gz ORZUIMGMXAQGPX-UEVCKROQSA-N 0 1 383.463 4.423 1 0 GIAFMN O=C(NCC1CC1)C1CCN([C@@H](c2ccccc2)c2cc(F)cc(F)c2)CC1 ZINC000045303193 205093649 /nfs/dbraw/zinc/09/36/49/205093649.db2.gz SMFUERLHGJOQFM-QFIPXVFZSA-N 0 1 384.470 4.292 1 0 GIAFMN COc1cccc(CN2CC[C@@](C)(Oc3ccc(Cl)cc3OC)C2)c1OC ZINC000061927075 205184700 /nfs/dbraw/zinc/18/47/00/205184700.db2.gz HYUHLUNMVFGYNI-OAQYLSRUSA-N 0 1 391.895 4.409 3 0 GIAFMN CCN(CC)CC(=O)N1C[C@H](c2ccccc2)Oc2c(C)c(C)c(OC)c(C)c21 ZINC000101656901 136189735 /nfs/dbraw/zinc/18/97/35/136189735.db2.gz RWJBRBTVKREYLN-HXUWFJFHSA-N 0 1 396.531 4.429 1 0 GIAFMN COc1cc2c(c(O)c1Cc1ccccc1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 ZINC000071331992 222182065 /nfs/dbraw/zinc/18/20/65/222182065.db2.gz SCYWNQTZQMNLGR-IBGZPJMESA-N 0 1 392.407 4.109 1 0 GIAFMN Cc1cccc(Cl)c1Nc1nc2ccc(N3CCOCC3)cc2n2cncc12 ZINC000013860322 581092813 /nfs/dbraw/zinc/09/28/13/581092813.db2.gz IQXCIXCRPPWSRP-UHFFFAOYSA-N 0 1 393.878 4.425 1 0 GIAFMN CN(Cc1ccccc1)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682674 204504993 /nfs/dbraw/zinc/50/49/93/204504993.db2.gz SUXAWRIGWWRSQD-UHFFFAOYSA-N 0 1 391.311 4.271 1 0 GIAFMN CCNC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C ZINC000045370120 205096546 /nfs/dbraw/zinc/09/65/46/205096546.db2.gz VOTBDUBBSJTEPA-PZJWPPBQSA-N 0 1 399.922 4.122 1 0 GIAFMN CCNC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc([O-])c(Cl)cc2CC[N@H+]1C ZINC000045370120 205096551 /nfs/dbraw/zinc/09/65/51/205096551.db2.gz VOTBDUBBSJTEPA-PZJWPPBQSA-N 0 1 399.922 4.122 1 0 GIAFMN CCNC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc([O-])c(Cl)cc2CC[N@@H+]1C ZINC000045370120 205096555 /nfs/dbraw/zinc/09/65/55/205096555.db2.gz VOTBDUBBSJTEPA-PZJWPPBQSA-N 0 1 399.922 4.122 1 0 GIAFMN CCNC(=O)[C@@]1(C)CCCN(Cc2csc(-c3ccc(Cl)cc3)n2)C1 ZINC000061927010 205184633 /nfs/dbraw/zinc/18/46/33/205184633.db2.gz OKIDEFYTMZZKGO-IBGZPJMESA-N 0 1 377.941 4.202 3 0 GIAFMN COc1ccc(-c2cc(-c3c[nH]c4ccccc43)nc(N3CCN(C)CC3)n2)cc1 ZINC000028466908 204873719 /nfs/dbraw/zinc/87/37/19/204873719.db2.gz CSZPORZSQGBQOX-UHFFFAOYSA-N 0 1 399.498 4.052 1 0 GIAFMN O=C1OC=C2Nc3cc4c(cc3[C@H](c3cccc(Cl)c3Cl)C12)OCO4 ZINC000040421508 205065552 /nfs/dbraw/zinc/06/55/52/205065552.db2.gz UCNXLIJXEYDSHL-HNNXBMFYSA-N 0 1 376.195 4.090 1 0 GIAFMN Oc1c(-c2nnc(Cc3ccc(F)cc3)o2)nc(-c2ccncc2)c2cccnc12 ZINC000040866152 205074776 /nfs/dbraw/zinc/07/47/76/205074776.db2.gz IUMHLAGWWNQZDQ-UHFFFAOYSA-N 0 1 399.385 4.177 1 0 GIAFMN C[C@]1(C(=O)[O-])CC[N@H+]([C@@H]2CC[C@@]3(C2)Cc2ccccc2Cc2ccccc23)C1 ZINC000064448979 205190005 /nfs/dbraw/zinc/19/00/05/205190005.db2.gz WVFQWSQTENHWCH-ZODMCCGTSA-N 0 1 375.512 4.420 1 0 GIAFMN O=C(c1cc(C(F)(F)F)[nH]n1)N1CCC(c2ccccc2C(F)(F)F)CC1 ZINC000169349285 205830073 /nfs/dbraw/zinc/83/00/73/205830073.db2.gz ADVDYHOKKTUSAH-UHFFFAOYSA-N 0 1 391.315 4.467 1 0 GIAFMN Cc1ccc2cc3cc(C(=O)N4CCN(C5CCCCC5)CC4)oc3nc2c1 ZINC000004906771 204090450 /nfs/dbraw/zinc/09/04/50/204090450.db2.gz HJXBESHZDFWJDI-UHFFFAOYSA-N 0 1 377.488 4.380 1 0 GIAFMN CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(C(N)=O)cc2)oc1=O ZINC000036124552 205007896 /nfs/dbraw/zinc/00/78/96/205007896.db2.gz WHOCZLROXUVOJV-UHFFFAOYSA-N 0 1 381.453 4.386 1 0 GIAFMN O=C1OC=C2Nc3cc4c(cc3[C@@H](c3cccc(Cl)c3Cl)C12)OCO4 ZINC000040421506 205065219 /nfs/dbraw/zinc/06/52/19/205065219.db2.gz UCNXLIJXEYDSHL-OAHLLOKOSA-N 0 1 376.195 4.090 1 0 GIAFMN O=C1OCC2=C1[C@H](c1cc(Cl)cc(Cl)c1)c1cc3c(cc1N2)OCO3 ZINC000040937300 205075151 /nfs/dbraw/zinc/07/51/51/205075151.db2.gz OKWBOFQOTJZBDK-MRXNPFEDSA-N 0 1 376.195 4.090 1 0 GIAFMN O=S(=O)(c1c[nH]c2cccc(CCN3CCCCCC3)c21)c1ccccc1 ZINC000045347803 205095198 /nfs/dbraw/zinc/09/51/98/205095198.db2.gz MCPOSCCUUUPTRR-UHFFFAOYSA-N 0 1 382.529 4.419 1 0 in-vitro GIAFMN C[N@@H+](CCCOc1ccc(Oc2ccc(-c3ncco3)cc2)cc1)CCC(=O)[O-] ZINC000013475301 581097470 /nfs/dbraw/zinc/09/74/70/581097470.db2.gz QEYAIZBYWNAIPL-UHFFFAOYSA-N 0 1 396.443 4.309 1 0 GIAFMN CCC[C@@H]1c2cc[nH]c2CC=C1C(=O)C=C(O)CCc1ccc(O)c(OC)c1 ZINC000103531708 291136414 /nfs/dbraw/zinc/13/64/14/291136414.db2.gz PWWXPBWPHQMOLI-IEBWSBKVSA-N 0 1 380.464 4.203 1 0 biogenic,in-vitro GIAFMN CCC[C@@H]1c2cc[nH]c2CC=C1C(O)=CC(=O)CCc1ccc(O)c(OC)c1 ZINC000103531708 291136417 /nfs/dbraw/zinc/13/64/17/291136417.db2.gz PWWXPBWPHQMOLI-IEBWSBKVSA-N 0 1 380.464 4.203 1 0 biogenic,in-vitro GIAFMN O[C@@]12CCCC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N(Cc1ccc(F)cc1)CC2 ZINC000006576848 204185309 /nfs/dbraw/zinc/18/53/09/204185309.db2.gz NHBIUSXQFCMSRS-WWPVKYPJSA-N 0 1 383.463 4.423 1 0 GIAFMN O=S(=O)(CCC(F)(F)F)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 ZINC000040504969 205067527 /nfs/dbraw/zinc/06/75/27/205067527.db2.gz CQUSYCYPMXBFNQ-UHFFFAOYSA-N 0 1 380.391 4.470 1 0 GIAFMN C[C@H]1CCCCN1CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c21 ZINC000045389111 205095783 /nfs/dbraw/zinc/09/57/83/205095783.db2.gz BOQKMDDOTKOYRK-KRWDZBQOSA-N 0 1 382.529 4.418 1 0 in-vitro GIAFMN C[C@H]1CCCN(CCc2cccc3[nH]cc(S(=O)(=O)c4ccccc4)c32)C1 ZINC000045389328 205096290 /nfs/dbraw/zinc/09/62/90/205096290.db2.gz JBNMIXNIEIEPSS-KRWDZBQOSA-N 0 1 382.529 4.275 1 0 in-vitro GIAFMN CN1CC2(CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)[C@@H]1c1ccc(F)cc1 ZINC000062213053 205185417 /nfs/dbraw/zinc/18/54/17/205185417.db2.gz UHPCLHOBLVYPFH-IBGZPJMESA-N 0 1 389.421 4.405 1 0 GIAFMN O=C([O-])C[C@H]1CC[N@H+]([C@@H]2CC[C@@]3(C2)Cc2ccccc2Cc2ccccc23)C1 ZINC000064436536 205188748 /nfs/dbraw/zinc/18/87/48/205188748.db2.gz BEAHZBHBRZMAIL-KPCPBYSCSA-N 0 1 375.512 4.420 1 0 GIAFMN C[C@@]1(C(=O)[O-])CC[N@H+]([C@@H]2CC[C@@]3(C2)Cc2ccccc2Cc2ccccc23)C1 ZINC000064448981 205190451 /nfs/dbraw/zinc/19/04/51/205190451.db2.gz WVFQWSQTENHWCH-SDUSCBPUSA-N 0 1 375.512 4.420 1 0 GIAFMN O=C([O-])[C@@H]1CCC[N@H+]([C@@H]2CC[C@@]3(C2)Cc2ccccc2Cc2ccccc23)C1 ZINC000064448826 205190738 /nfs/dbraw/zinc/19/07/38/205190738.db2.gz GJQONOYIKURBSD-RQTOMXEWSA-N 0 1 375.512 4.420 1 0 GIAFMN COc1cc(-c2cc(O)c3c(=O)c4c(cc-3o2)OC(C)(C)C=C4)cc(OC)c1O ZINC000014448381 560221582 /nfs/dbraw/zinc/22/15/82/560221582.db2.gz LJNMTAALHAPGLP-UHFFFAOYSA-N 0 1 396.395 4.073 1 0 biogenic,in-vitro GIAFMN COc1cc(-c2cc(=O)c3c(O)c4c(cc3o2)OC(C)(C)C=C4)cc(OC)c1O ZINC000014448381 560221585 /nfs/dbraw/zinc/22/15/85/560221585.db2.gz LJNMTAALHAPGLP-UHFFFAOYSA-N 0 1 396.395 4.073 1 0 biogenic,in-vitro GIAFMN Cc1cccc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028703666 581091315 /nfs/dbraw/zinc/09/13/15/581091315.db2.gz LOYHRPQPVDZCBA-QGZVFWFLSA-N 0 1 394.862 4.026 1 0 GIAFMN O=C([O-])C1=CCC[N@H+]([C@@H]2CC[C@@]3(C2)Cc2cc(F)ccc2Cc2ccccc23)C1 ZINC000043202673 205081610 /nfs/dbraw/zinc/08/16/10/205081610.db2.gz PXJLHYOGLFJGQN-RDGATRHJSA-N 0 1 391.486 4.480 1 0 GIAFMN CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N4CCCC4=O)c3CC[C@@H]21 ZINC000045365727 205095271 /nfs/dbraw/zinc/09/52/71/205095271.db2.gz XVAIBFITQWHLML-NZQKXSOJSA-N 0 1 396.918 4.107 1 0 GIAFMN O[C@@]12CCCC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N(Cc1ccc(F)cc1)CC2 ZINC000006576846 204184470 /nfs/dbraw/zinc/18/44/70/204184470.db2.gz NHBIUSXQFCMSRS-UEVCKROQSA-N 0 1 383.463 4.423 1 0 GIAFMN OCCN1CCN([C@H]2C[C@@H](c3ccc(Cl)cc3Cl)c3ccccc32)CC1 ZINC000028088577 204866631 /nfs/dbraw/zinc/86/66/31/204866631.db2.gz MURQASUUFILVAE-CTNGQTDRSA-N 0 1 391.342 4.180 1 0 GIAFMN O=C(CN1CCCC1)Nc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1 ZINC000049068957 205125148 /nfs/dbraw/zinc/12/51/48/205125148.db2.gz TURBNQICVXMJGS-UHFFFAOYSA-N 0 1 388.393 4.283 1 0 GIAFMN O=S(=O)(NC[C@H](c1ccccc1)N1CCCCCC1)c1cccc(Cl)c1 ZINC000058519647 205176647 /nfs/dbraw/zinc/17/66/47/205176647.db2.gz SZQOWBGHVDMDJT-HXUWFJFHSA-N 0 1 392.952 4.236 1 0 GIAFMN CC(C)(C)c1ccc(C(=O)N2CC[C@]2(C)C(=O)Nc2ccc3nc[nH]c3c2)cc1 ZINC000061908283 205184783 /nfs/dbraw/zinc/18/47/83/205184783.db2.gz ZWWJSFDMSRJCJR-HSZRJFAPSA-N 0 1 390.487 4.104 3 0 GIAFMN CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4)n3)cc2)CC1 ZINC000073198798 136171474 /nfs/dbraw/zinc/17/14/74/136171474.db2.gz NNOANRYJMKRQIY-UHFFFAOYSA-N 0 1 394.910 4.369 1 0 GIAFMN C[C@@H]1Cc2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c3c2O)OC1(C)C ZINC000069482385 291138610 /nfs/dbraw/zinc/13/86/10/291138610.db2.gz YWLRILIWWLAGDX-LLVKDONJSA-N 0 1 380.396 4.244 1 0 biogenic,in-vitro GIAFMN C[NH+](C)CCn1ccc2cc([N-]S(=O)(=O)c3ccc4ccccc4c3)ccc21 ZINC000013611672 206983936 /nfs/dbraw/zinc/98/39/36/206983936.db2.gz PDCOMLBLPLOGHW-UHFFFAOYSA-N 0 1 393.512 4.157 1 0 GIAFMN Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000028529672 207343840 /nfs/dbraw/zinc/34/38/40/207343840.db2.gz BCPYDPOPHGIAPR-UHFFFAOYSA-N 0 1 398.894 4.064 1 0 GIAFMN O=C(Nc1ccccc1)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Cl ZINC000028711972 207346262 /nfs/dbraw/zinc/34/62/62/207346262.db2.gz HXNZYKWRQNGIIW-UHFFFAOYSA-N 0 1 375.215 4.221 1 0 GIAFMN COc1cc(SC)ccc1[C@@H]1CC(c2c(O)cc(C)oc2=O)=NCCS1 ZINC000028899055 207351181 /nfs/dbraw/zinc/35/11/81/207351181.db2.gz JWCHAQAEIWBLDS-KRWDZBQOSA-N 0 1 391.514 4.052 1 0 GIAFMN CN(C)c1cccc(C2=NCC(c3ccc(F)cc3)(c3ccc(F)cc3)N2)c1 ZINC000040954519 207616387 /nfs/dbraw/zinc/61/63/87/207616387.db2.gz AHIHRCLJRIXGEW-UHFFFAOYSA-N 0 1 377.438 4.324 1 0 GIAFMN CN1CCN(Cc2ccc3n2Cc2ccccc2S[C@H]3c2ccccc2)CC1 ZINC000022939377 207267231 /nfs/dbraw/zinc/26/72/31/207267231.db2.gz ZGTWROLAOLNDGR-DEOSSOPVSA-N 0 1 389.568 4.479 1 0 GIAFMN Cc1nn(-c2cccc(Cl)c2)c2c1c(N1CCN(C)CC1)nc1ccccc21 ZINC000026746972 207319164 /nfs/dbraw/zinc/31/91/64/207319164.db2.gz IVIWEVKOCHLRRM-UHFFFAOYSA-N 0 1 391.906 4.287 1 0 GIAFMN Cc1ccc(-c2[nH]c(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000027083129 207321861 /nfs/dbraw/zinc/32/18/61/207321861.db2.gz BYJHQZZAWKCADJ-UHFFFAOYSA-N 0 1 380.391 4.474 1 0 GIAFMN COc1c(OC(=O)c2ccccc2)cc2oc(-c3ccccc3)cc(O)c-2c1=O ZINC000028366099 207340912 /nfs/dbraw/zinc/34/09/12/207340912.db2.gz BEJHHRPALCSOIK-UHFFFAOYSA-N 0 1 388.375 4.393 1 0 GIAFMN CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cc(N)cc(c2)C1 ZINC000073197061 208034956 /nfs/dbraw/zinc/03/49/56/208034956.db2.gz JCRCSNBABSGPEN-NSCUHMNNSA-N 0 1 387.487 4.240 1 0 GIAFMN COc1c(CC=C(C)C)c(O)c(C(=O)c2ccccc2)c2c1C[C@@H](O)C(C)(C)O2 ZINC000085949824 291137331 /nfs/dbraw/zinc/13/73/31/291137331.db2.gz PWGWKJGQQHUWCP-GOSISDBHSA-N 0 1 396.483 4.215 1 0 biogenic,in-vitro GIAFMN CN1CCN(c2nc(-c3ccoc3)cc(-c3cc4ccccc4s3)n2)CC1 ZINC000013808397 207000442 /nfs/dbraw/zinc/00/04/42/207000442.db2.gz CHGZDTCQAUJRRZ-UHFFFAOYSA-N 0 1 376.485 4.370 1 0 GIAFMN CN1CCN(c2nc(-c3ccco3)cc(-c3cc4ccccc4s3)n2)CC1 ZINC000013808395 207001132 /nfs/dbraw/zinc/00/11/32/207001132.db2.gz XBZDHWYSUZYKGR-UHFFFAOYSA-N 0 1 376.485 4.370 1 0 GIAFMN CN(C)c1cccc2c1cc(-c1ccc(Cl)cc1)nc2N1CCN(C)CC1 ZINC000027522301 207325433 /nfs/dbraw/zinc/32/54/33/207325433.db2.gz MCQUMVWUMGSPRV-UHFFFAOYSA-N 0 1 380.923 4.373 1 0 GIAFMN CCn1c2ccccc2c2cc(S(=O)(=O)Nc3ccc(OC)nc3)ccc21 ZINC000028702587 207347139 /nfs/dbraw/zinc/34/71/39/207347139.db2.gz HHEYEABPMDAJPJ-UHFFFAOYSA-N 0 1 381.457 4.019 1 0 GIAFMN Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5nsnc5c4)CC3)c2c1 ZINC000028529867 207343170 /nfs/dbraw/zinc/34/31/70/207343170.db2.gz UHFIBCWVGOXCKG-UHFFFAOYSA-N 0 1 398.923 4.298 1 0 GIAFMN CCOC(=O)Nc1cc2nc(-c3ccc(Br)cc3)[nH]c2c(N)c1 ZINC000096928358 208328838 /nfs/dbraw/zinc/32/88/38/208328838.db2.gz XTSOPUMYKMVFPA-UHFFFAOYSA-N 0 1 375.226 4.143 1 0 GIAFMN CSC[C@H](c1nccc2c1[nH]c1ccc([O-])c(Br)c12)[NH+](C)C ZINC000015209766 206262530 /nfs/dbraw/zinc/26/25/30/206262530.db2.gz UXXSAQIRPRDAQT-LLVKDONJSA-N 0 1 380.311 4.150 1 0 GIAFMN CCCN(C/C=C/I)[C@@H]1CCc2cccc(OC)c2C1 ZINC000013833400 207002273 /nfs/dbraw/zinc/00/22/73/207002273.db2.gz NBAJLSFGMWTKML-HYJLXUOHSA-N 0 1 385.289 4.213 1 0 GIAFMN CCCN(C/C=C/I)[C@H]1CCc2cccc(OC)c2C1 ZINC000013833401 207002887 /nfs/dbraw/zinc/00/28/87/207002887.db2.gz NBAJLSFGMWTKML-RNOHYWCBSA-N 0 1 385.289 4.213 1 0 GIAFMN COc1ccc([C@H]2C=CCN(CC(C)C)CC(=O)N2Cc2cccc(F)c2)cc1 ZINC000018101164 207092274 /nfs/dbraw/zinc/09/22/74/207092274.db2.gz IRRUMAHLWIUQQB-HSZRJFAPSA-N 0 1 396.506 4.432 3 0 GIAFMN CCN1CCN([C@@H]2Cn3cccc3Sc3ccc(Br)cc32)CC1 ZINC000022925271 207265359 /nfs/dbraw/zinc/26/53/59/207265359.db2.gz PHGLWACKDGVPPP-MRXNPFEDSA-N 0 1 392.366 4.094 1 0 GIAFMN COc1ccc(C(=O)c2c(C)n(C[C@@H]3CSCCN3C)c3ccccc32)cc1 ZINC000026272644 207311852 /nfs/dbraw/zinc/31/18/52/207311852.db2.gz LNTRJQSUSFTUQB-GOSISDBHSA-N 0 1 394.540 4.237 1 0 GIAFMN Cc1noc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c1Br ZINC000026473346 207314349 /nfs/dbraw/zinc/31/43/49/207314349.db2.gz MFSNNOLDVFKULH-UHFFFAOYSA-N 0 1 393.262 4.213 1 0 GIAFMN O=C(N[C@H]1CCCN2c3cc(F)ccc3Oc3ccccc3[C@H]12)C(F)(F)F ZINC000029037485 207353443 /nfs/dbraw/zinc/35/34/43/207353443.db2.gz GADDNNXRGBRCKM-SUMWQHHRSA-N 0 1 380.341 4.320 1 0 GIAFMN CCN1CC[C@@](O)(c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)C1 ZINC000031851168 207386599 /nfs/dbraw/zinc/38/65/99/207386599.db2.gz LFQIXZHWOHBULT-UYAOXDASSA-N 0 1 378.299 4.406 1 0 GIAFMN CN(C)Cc1cc(I)ccc1Sc1ccccc1N ZINC000095593142 208237351 /nfs/dbraw/zinc/23/73/51/208237351.db2.gz GTPAPSXOSQWTAV-UHFFFAOYSA-N 0 1 384.286 4.086 1 0 GIAFMN O=C(NC1CCC1)C1CCN([C@H](c2ccccc2)c2cc(F)cc(F)c2)CC1 ZINC000096901807 208326195 /nfs/dbraw/zinc/32/61/95/208326195.db2.gz MTKJEGCDFABAFP-JOCHJYFZSA-N 0 1 384.470 4.435 1 0 GIAFMN CC1(C)Cc2cc(Cl)ccc2C(N[C@H](Cc2ccccc2)c2nnco2)=N1 ZINC000095603291 222359604 /nfs/dbraw/zinc/35/96/04/222359604.db2.gz BWOIXOCKMIWTRJ-GOSISDBHSA-N 0 1 380.879 4.378 1 0 GIAFMN CO[C@H](C)C(=O)N(c1ccccc1F)[C@H]1CC[N@@H+](CCc2ccccc2)C[C@@H]1C ZINC000026735436 207317136 /nfs/dbraw/zinc/31/71/36/207317136.db2.gz FRLCLTFQCIWDIX-JQVVWYNYSA-N 0 1 398.522 4.147 1 0 GIAFMN c1ccc(Cc2nc3ccc(Nc4ncnc5nn6ccccc6c54)cc3[nH]2)cc1 ZINC000028138084 207335472 /nfs/dbraw/zinc/33/54/72/207335472.db2.gz 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O=C(Nc1ccc2c(c1)N(O)C(=O)C2C(=O)c1ccccc1)c1cccs1 ZINC000018088871 210213589 /nfs/dbraw/zinc/21/35/89/210213589.db2.gz ISEQZVPUNKCSSM-UHFFFAOYSA-N 0 1 378.409 4.129 1 0 GIAFMN COc1cccc2c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)cn(CC3CCCCC3)c21 ZINC000013975397 210097994 /nfs/dbraw/zinc/09/79/94/210097994.db2.gz DMYGECJTVMCGEP-HDICACEKSA-N 0 1 397.563 4.395 1 0 GIAFMN Clc1ccc(N2CCN(Cc3cnn4ccc5ccccc5c34)CC2)cc1 ZINC000013862505 210096585 /nfs/dbraw/zinc/09/65/85/210096585.db2.gz DUEAFIKCLDPEGV-UHFFFAOYSA-N 0 1 376.891 4.463 1 0 GIAFMN COc1ccc(CNc2n[nH]c3ncnc(Nc4cccc(Cl)c4)c23)cc1 ZINC000003815161 581096135 /nfs/dbraw/zinc/09/61/35/581096135.db2.gz KGHAUONMJSXUDW-UHFFFAOYSA-N 0 1 380.839 4.371 1 0 GIAFMN NC(=[NH2+])c1ccc2[nH]c(-c3cc(Cl)cc(-c4cccc(N)c4)c3[O-])nc2c1 ZINC000026379727 581101031 /nfs/dbraw/zinc/10/10/31/581101031.db2.gz WLDWWFXJFODOTC-UHFFFAOYSA-N 0 1 377.835 4.122 1 0 GIAFMN O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2[C@@H]1CN1CCCC1 ZINC000013737719 210085674 /nfs/dbraw/zinc/08/56/74/210085674.db2.gz NZBGPQIBCIBEQA-SFHVURJKSA-N 0 1 393.314 4.351 1 0 GIAFMN C[NH+](C)CCn1ccc2c1cccc2[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000013611668 210072941 /nfs/dbraw/zinc/07/29/41/210072941.db2.gz YBKHHHGMJZHICL-UHFFFAOYSA-N 0 1 393.512 4.157 1 0 GIAFMN COc1c(C(=O)N[C@@H]2CN3CCC2CC3)cc(Cl)cc1C1CCCCC1 ZINC000013451280 210061775 /nfs/dbraw/zinc/06/17/75/210061775.db2.gz QICRBBPRWKJAQA-LJQANCHMSA-N 0 1 376.928 4.220 1 0 GIAFMN COc1cc(O)c2c(c1)oc(-c1cc(O)c(OC)cc1O)c(CC=C(C)C)c2=O ZINC000014648312 291138163 /nfs/dbraw/zinc/13/81/63/291138163.db2.gz YIGFIYUYIAFKOH-UHFFFAOYSA-N 0 1 398.411 4.103 1 0 biogenic,in-vitro GIAFMN COc1cc(=O)c2c(O)c(CC=C(C)C)c(-c3cc(O)c(OC)cc3O)oc-2c1 ZINC000014648312 291138168 /nfs/dbraw/zinc/13/81/68/291138168.db2.gz YIGFIYUYIAFKOH-UHFFFAOYSA-N 0 1 398.411 4.103 1 0 biogenic,in-vitro GIAFMN O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)[C@H](Cc2ccccc2)NC1=O ZINC000101446022 211399667 /nfs/dbraw/zinc/39/96/67/211399667.db2.gz VHIJAUIYYZURPY-FQEVSTJZSA-N 0 1 390.483 4.226 1 0 GIAFMN O=C(Nc1c(=O)[nH][nH]c1-c1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000095564998 211277547 /nfs/dbraw/zinc/27/75/47/211277547.db2.gz IDILLEBJDTZATL-UHFFFAOYSA-N 0 1 392.640 4.451 3 0 GIAFMN OCCN1CCN(Cc2ccccc2Sc2ccc3ccccc3c2)CC1 ZINC000084732488 230955198 /nfs/dbraw/zinc/95/51/98/230955198.db2.gz SMPNFCXJQDIFFK-UHFFFAOYSA-N 0 1 378.541 4.101 1 0 GIAFMN CCCN(CCC)c1cc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)cnn21 ZINC000013583116 221275590 /nfs/dbraw/zinc/27/55/90/221275590.db2.gz YUSMUHCLTFNPGE-UHFFFAOYSA-N 0 1 380.540 4.409 1 0 GIAFMN Cc1ccc(C=C2CN(C)CC3C2=NC(=S)N[C@@H]3c2ccc(C)cc2)cc1 ZINC000049683630 222000367 /nfs/dbraw/zinc/00/03/67/222000367.db2.gz SDOOTLZSUVDCHE-PRWBYUBPSA-N 0 1 375.541 4.105 1 0 GIAFMN COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC(C)C)n[nH]2)cc1OC ZINC000061929232 222063863 /nfs/dbraw/zinc/06/38/63/222063863.db2.gz WVFZXNQGFCXWKQ-UHFFFAOYSA-N 0 1 399.422 4.273 3 0 GIAFMN COc1cc2c(c(O)c1Cc1ccccc1O)C(=O)C[C@H](c1ccc(O)cc1)O2 ZINC000071331901 222182090 /nfs/dbraw/zinc/18/20/90/222182090.db2.gz SCYWNQTZQMNLGR-LJQANCHMSA-N 0 1 392.407 4.109 1 0 GIAFMN Cc1ccccc1C=C1CN(C)CC2C1=NC(=S)N[C@H]2c1ccccc1C ZINC000071333860 222183481 /nfs/dbraw/zinc/18/34/81/222183481.db2.gz VCKGPSLFLGLOAS-JMOSNPTESA-N 0 1 375.541 4.105 1 0 GIAFMN Cc1ccccc1C=C1CN(C)CC2C1=NC(=S)N[C@@H]2c1ccccc1C ZINC000071333857 222183683 /nfs/dbraw/zinc/18/36/83/222183683.db2.gz VCKGPSLFLGLOAS-YGYUYSJASA-N 0 1 375.541 4.105 1 0 GIAFMN COc1ccc(-c2c3[nH]cnc(=O)c3sc2-c2ccc(F)cc2)cc1OC ZINC000084669441 222319657 /nfs/dbraw/zinc/31/96/57/222319657.db2.gz ZWXSAHCDNQDWKN-UHFFFAOYSA-N 0 1 382.416 4.475 1 0 GIAFMN C[C@@H]1C(=O)c2ccc([O-])cc2O[C@@H]1c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000012353836 221183550 /nfs/dbraw/zinc/18/35/50/221183550.db2.gz LSKIAVDUXFFGTG-MWTRTKDXSA-N 0 1 381.472 4.209 1 0 GIAFMN COc1cccc2c1CC[C@@H]1[C@@H]2CCCN1C/C=C/I ZINC000013781528 221289752 /nfs/dbraw/zinc/28/97/52/221289752.db2.gz ZLFDVCPLJJNNHI-IZSSFWRRSA-N 0 1 383.273 4.138 1 0 GIAFMN N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000071318620 222180569 /nfs/dbraw/zinc/18/05/69/222180569.db2.gz GAQCDUGVDCYPBQ-LJQANCHMSA-N 0 1 378.859 4.080 1 0 GIAFMN COc1cc2oc(Oc3ccc(O)cc3O)cc(=O)c2c(O)c1CC=C(C)C ZINC000095911748 291138582 /nfs/dbraw/zinc/13/85/82/291138582.db2.gz CIWJENLWOBLTHL-UHFFFAOYSA-N 0 1 384.384 4.219 1 0 biogenic,in-vitro GIAFMN Oc1ccc(CN2CCN(c3nc(-c4ccccc4)nc4ccccc43)CC2)cc1 ZINC000095596874 136182527 /nfs/dbraw/zinc/18/25/27/136182527.db2.gz DSYKHIALGWNWSP-UHFFFAOYSA-N 0 1 396.494 4.325 1 0 GIAFMN O=C(Nc1ccc2c(c1)OCCO2)c1nc(C(F)(F)F)[nH]c1-c1ccccc1 ZINC000095571061 222356519 /nfs/dbraw/zinc/35/65/19/222356519.db2.gz QIMRBSYXNJBCKY-UHFFFAOYSA-N 0 1 389.333 4.119 3 0 GIAFMN O=C(Nc1ccccc1S(=O)(=O)c1ccccc1)c1cc(Cl)ccc1O ZINC000095593820 222357765 /nfs/dbraw/zinc/35/77/65/222357765.db2.gz BQAMHLDPRBDRJF-UHFFFAOYSA-N 0 1 387.844 4.131 1 0 GIAFMN CCCCN(CCCC)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc21 ZINC000013644280 221278150 /nfs/dbraw/zinc/27/81/50/221278150.db2.gz VYZHAKMQCIOUER-UHFFFAOYSA-N 0 1 396.579 4.337 1 0 GIAFMN CCc1cccc([C@H](C)CC)c1NC(=O)CC1C(=O)Nc2ccccc2[S@]1=O ZINC000016957318 221374379 /nfs/dbraw/zinc/37/43/79/221374379.db2.gz KVDDCNDTBYRYTC-SCVXQASVSA-N 0 1 398.528 4.220 1 0 GIAFMN Cc1ccc(C(=O)N2c3ccccc3[C@H](NCc3ccccc3)[C@@H](O)[C@H]2C)cc1 ZINC000096941843 136188024 /nfs/dbraw/zinc/18/80/24/136188024.db2.gz YVRQVVQGVPOWEI-DKLXNKCPSA-N 0 1 386.495 4.236 1 0 GIAFMN COc1ccc([C@@H](N)c2csc(Nc3ccc(C(F)(F)F)cn3)n2)cc1 ZINC000061905435 222063138 /nfs/dbraw/zinc/06/31/38/222063138.db2.gz YLPZZILEOZCWSD-OAHLLOKOSA-N 0 1 380.395 4.357 3 0 GIAFMN Nc1ncnc2[nH]nc(-c3cccc(OCc4c(Cl)cccc4Cl)c3)c21 ZINC000064479748 222072613 /nfs/dbraw/zinc/07/26/13/222072613.db2.gz OKVMRMKMAISZAE-UHFFFAOYSA-N 0 1 386.242 4.488 1 0 GIAFMN Nc1[nH+]cnc2[n-]nc(-c3cccc(OCc4c(Cl)cccc4Cl)c3)c21 ZINC000064479748 222072616 /nfs/dbraw/zinc/07/26/16/222072616.db2.gz OKVMRMKMAISZAE-UHFFFAOYSA-N 0 1 386.242 4.488 1 0 GIAFMN O=S(=O)(Nc1ccc2cccnc2c1O)c1ccc(-c2ccccc2)cc1 ZINC000066103264 222137947 /nfs/dbraw/zinc/13/79/47/222137947.db2.gz MMPMIOYHRSNFRM-UHFFFAOYSA-N 0 1 376.437 4.408 1 0 GIAFMN COc1ccc2nc(C(=C3c4cc(N)ccc4NC3=O)c3ccccc3)[nH]c2c1 ZINC000084741052 222321438 /nfs/dbraw/zinc/32/14/38/222321438.db2.gz QWWZHEAIYHIEKN-MRCUWXFGSA-N 0 1 382.423 4.065 1 0 GIAFMN OCC1(Cc2cccc(F)c2)CCN(Cc2ccc3cccc(F)c3n2)CC1 ZINC000012193083 221165717 /nfs/dbraw/zinc/16/57/17/221165717.db2.gz FRDXRGJQBAOXSQ-UHFFFAOYSA-N 0 1 382.454 4.330 3 0 GIAFMN CC(C)N(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn21 ZINC000013636830 221278726 /nfs/dbraw/zinc/27/87/26/221278726.db2.gz BOIGZDBTJZUZMU-UHFFFAOYSA-N 0 1 396.922 4.026 3 0 GIAFMN O=c1nc2c(c3[nH]c(-c4cccc(Cl)c4)cn31)CN(Cc1ccccc1)CC2 ZINC000013492015 221270779 /nfs/dbraw/zinc/27/07/79/221270779.db2.gz OXVOSBJLVAHMNE-UHFFFAOYSA-N 0 1 390.874 4.314 1 0 GIAFMN O=C(Nc1ccccc1)Nc1ccc2c(c1)N(O)C(=O)C2C(=O)c1ccccc1 ZINC000018192135 221388464 /nfs/dbraw/zinc/38/84/64/221388464.db2.gz NCXUMVDNZWMXMO-UHFFFAOYSA-N 0 1 387.395 4.459 1 0 GIAFMN COc1ccc(C[C@H](N)c2csc(NC(=O)Nc3ccc(F)cc3)n2)cc1 ZINC000061905661 222062480 /nfs/dbraw/zinc/06/24/80/222062480.db2.gz XZNKERNEDMSVIC-INIZCTEOSA-N 0 1 386.452 4.177 3 0 GIAFMN CCNC(=O)[C@]1(C)CCCN(Cc2csc(-c3ccc(Cl)cc3)n2)C1 ZINC000061927009 222064691 /nfs/dbraw/zinc/06/46/91/222064691.db2.gz OKIDEFYTMZZKGO-LJQANCHMSA-N 0 1 377.941 4.202 3 0 GIAFMN O=C(NC1CCC1)C1CCN([C@@H](c2ccccc2)c2cc(F)cc(F)c2)CC1 ZINC000096901806 222429309 /nfs/dbraw/zinc/42/93/09/222429309.db2.gz MTKJEGCDFABAFP-QFIPXVFZSA-N 0 1 384.470 4.435 1 0 GIAFMN CC(C)(C)c1ccc(C(=O)N2CC[C@@]2(C)C(=O)Nc2ccc3nc[nH]c3c2)cc1 ZINC000061908284 222063299 /nfs/dbraw/zinc/06/32/99/222063299.db2.gz ZWWJSFDMSRJCJR-QHCPKHFHSA-N 0 1 390.487 4.104 3 0 GIAFMN COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC(C)C)n[nH]2)c(OC)c1 ZINC000061903378 222063474 /nfs/dbraw/zinc/06/34/74/222063474.db2.gz WLZKVWWIUWFXNB-UHFFFAOYSA-N 0 1 399.422 4.273 3 0 GIAFMN O=C1c2ccccc2CCCN1CCN1CCC(Oc2ccc(Cl)cc2)CC1 ZINC000013488306 221270739 /nfs/dbraw/zinc/27/07/39/221270739.db2.gz ZEPGFLMTNATXHY-UHFFFAOYSA-N 0 1 398.934 4.272 1 0 GIAFMN Cc1ccc(S(=O)(=O)Nc2cc(Br)cc3cccnc32)cc1 ZINC000013815831 221290560 /nfs/dbraw/zinc/29/05/60/221290560.db2.gz KVMDVIGVTUVGRS-UHFFFAOYSA-N 0 1 377.263 4.107 1 0 GIAFMN COc1ccc([C@@H]2C=CCN(CC(C)C)CC(=O)N2Cc2cccc(F)c2)cc1 ZINC000018069049 221387136 /nfs/dbraw/zinc/38/71/36/221387136.db2.gz IRRUMAHLWIUQQB-QHCPKHFHSA-N 0 1 396.506 4.432 3 0 GIAFMN