smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOCCN1CCN(C(=O)C(=O)Nc2ccc(C#N)cc2)C[C@H]1CC ZINC000177619244 174145209 /nfs/dbraw/zinc/14/52/09/174145209.db2.gz YFGKDSRAHSTRNV-QGZVFWFLSA-N 1 0 358.442 1.456 10 30 FDEERO C[N@H+](C[C@H](O)c1ccc(C#N)cc1)C1CCN(CCn2cccn2)CC1 ZINC000178001119 174167084 /nfs/dbraw/zinc/16/70/84/174167084.db2.gz DQTIUMKHMBWDMK-FQEVSTJZSA-N 1 0 353.470 1.885 10 30 FDEERO Cc1ccc(C#N)c(N2CCC[C@H](C(=O)N3CC[N@@H+]4CCC[C@@H]4C3)C2)n1 ZINC000329949817 259119355 /nfs/dbraw/zinc/11/93/55/259119355.db2.gz MCNAOKMCUVTGIN-ZWKOTPCHSA-N 1 0 353.470 1.785 10 30 FDEERO N#Cc1cc(NC(=O)C(=O)NC[C@H](O)C[NH+]2CCCCC2)ccc1Cl ZINC000041643745 519663463 /nfs/dbraw/zinc/66/34/63/519663463.db2.gz SLDLHDNGAQFRRP-AWEZNQCLSA-N 1 0 364.833 1.113 10 30 FDEERO C=CC[NH+]1CCC(NC(=O)N(C)[C@@H]2CCCN(c3cccnn3)C2)CC1 ZINC000172463447 524226244 /nfs/dbraw/zinc/22/62/44/524226244.db2.gz VFDRSZVAAZLPSK-QGZVFWFLSA-N 1 0 358.490 1.737 10 30 FDEERO COCCOc1ccc(N2CC[NH+](CCn3ncc(C#N)c3N)CC2)cc1 ZINC000139063249 524275014 /nfs/dbraw/zinc/27/50/14/524275014.db2.gz SYZCNFKPMDOBKM-UHFFFAOYSA-N 1 0 370.457 1.184 10 30 FDEERO C=CC[NH+](CC=C)[C@H](CNC(=O)N1CC[C@@H](N2CCOCC2)C1)C(C)C ZINC000173813715 524463173 /nfs/dbraw/zinc/46/31/73/524463173.db2.gz OKNVZFYWQJEZMP-RTBURBONSA-N 1 0 364.534 1.801 10 30 FDEERO N#Cc1ccc(NC(=O)CC[N@@H+]2CC[C@H](N3CCOCC3)C2)cc1Cl ZINC000173988602 524499524 /nfs/dbraw/zinc/49/95/24/524499524.db2.gz GIJDKQBGWXMBBE-INIZCTEOSA-N 1 0 362.861 1.947 10 30 FDEERO Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1C[C@@H]2CCC[N@H+]2C[C@@H]1C ZINC000113231851 524648312 /nfs/dbraw/zinc/64/83/12/524648312.db2.gz GJVRTOJAXPLULM-GUYCJALGSA-N 1 0 366.469 1.846 10 30 FDEERO C[C@@H]([NH2+]CCC(=O)Nc1cccc(C#N)c1)c1ccc(S(N)(=O)=O)cc1 ZINC000174659692 524678485 /nfs/dbraw/zinc/67/84/85/524678485.db2.gz YBINLNXLCHGODB-CYBMUJFWSA-N 1 0 372.450 1.885 10 30 FDEERO N#CC1(C(=O)NCC2CC[NH+](C[C@H](O)c3ccccc3)CC2)CCOCC1 ZINC000174854000 524762123 /nfs/dbraw/zinc/76/21/23/524762123.db2.gz OIAGLMFXHFDEIQ-IBGZPJMESA-N 1 0 371.481 1.869 10 30 FDEERO C[C@@H](O)C[NH+]1CCC(CN(C)S(=O)(=O)c2ccc(F)cc2C#N)CC1 ZINC000161447786 525109937 /nfs/dbraw/zinc/10/99/37/525109937.db2.gz JNHOPVIXHYUBEN-CYBMUJFWSA-N 1 0 369.462 1.411 10 30 FDEERO N#CCCSc1ccccc1NC(=O)C(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000177681013 525330173 /nfs/dbraw/zinc/33/01/73/525330173.db2.gz CGKPJGFINWWHDM-AWEZNQCLSA-N 1 0 358.467 1.937 10 30 FDEERO C[NH+]=C(N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)N[C@@H]1CCc2nc(C(C)C)nn2C1 ZINC000165161151 525543982 /nfs/dbraw/zinc/54/39/82/525543982.db2.gz NULCGOVMDSDEIJ-WTTBNOFXSA-N 1 0 372.517 1.839 10 30 FDEERO CC[N@@H+]1CCC[C@H]1CN(C)C(=O)C(=O)Nc1ccccc1O[C@@H](C)C#N ZINC000181887590 525970737 /nfs/dbraw/zinc/97/07/37/525970737.db2.gz FPOHDEQGKXZAAH-GJZGRUSLSA-N 1 0 358.442 1.859 10 30 FDEERO C=C[C@](C)(CCOC)C(=O)N1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000188887123 536965182 /nfs/dbraw/zinc/96/51/82/536965182.db2.gz VXQAXTBPSGOLDD-UYAOXDASSA-N 1 0 367.534 1.469 10 30 FDEERO C=CCNC(=O)NC(=O)[C@H](C)N1CC[C@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195272340 537384544 /nfs/dbraw/zinc/38/45/44/537384544.db2.gz MATSDXINJMIBJB-DOTOQJQBSA-N 1 0 359.474 1.236 10 30 FDEERO Cc1cc(N2CC[C@@H]([N@H+](C)Cc3cc(=O)[nH]c(N)n3)C2)c(C#N)c(C)n1 ZINC000328624828 571138261 /nfs/dbraw/zinc/13/82/61/571138261.db2.gz CQIKQILSEXCLQO-CQSZACIVSA-N 1 0 353.430 1.359 10 30 FDEERO Cn1cc([C@H]2[C@H](C[NH2+]Cc3cnc4ccc(C#N)cn34)CC(=O)N2C)cn1 ZINC000328645918 571325931 /nfs/dbraw/zinc/32/59/31/571325931.db2.gz ZUKGFEGODHFWLM-IFXJQAMLSA-N 1 0 363.425 1.249 10 30 FDEERO CC[NH+]=C(NCc1sc(C)nc1C)N[C@@H]1CCc2nc(CC)nn2C1 ZINC000128581529 671778475 /nfs/dbraw/zinc/77/84/75/671778475.db2.gz QAQFHVVBXXEUNS-CYBMUJFWSA-N 1 0 361.519 1.984 10 30 FDEERO C[C@@H]([NH2+]CC(=O)Nc1ccc(C#N)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000192843789 672359938 /nfs/dbraw/zinc/35/99/38/672359938.db2.gz OVRRBNKDVITIPS-GFCCVEGCSA-N 1 0 358.423 1.495 10 30 FDEERO C[NH+]=C(NC[C@@H](O)c1cccc(Cl)c1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261949580 672700218 /nfs/dbraw/zinc/70/02/18/672700218.db2.gz GXLJQQDDGUCKFB-CQSZACIVSA-N 1 0 373.906 1.458 10 30 FDEERO CC[NH+]=C(NCCN1CCSCC1)N[C@H]1CCCn2nc(C)nc21 ZINC000262758584 672842988 /nfs/dbraw/zinc/84/29/88/672842988.db2.gz CMMOBIIURKFGCH-AWEZNQCLSA-N 1 0 351.524 1.025 10 30 FDEERO C#CCCS(=O)(=O)N1CCC2(C[C@H]2N(C)Cc2nccs2)CC1 ZINC000367959160 677497174 /nfs/dbraw/zinc/49/71/74/677497174.db2.gz WIYQSSITIYCWFO-CQSZACIVSA-N 1 0 353.513 1.783 10 30 FDEERO COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)C[N+]12CCN(CC1)CC2 ZINC000029229282 717117870 /nfs/dbraw/zinc/11/78/70/717117870.db2.gz JUFOXKWTYXZUAQ-UHFFFAOYSA-O 1 0 373.260 1.865 10 30 FDEERO Cn1cc(CNC[C@@H](O)C[NH+]2CCCCC2)c(-c2ccc(C#N)cc2)n1 ZINC000180115724 258362396 /nfs/dbraw/zinc/36/23/96/258362396.db2.gz IOPZUTPONYJZFT-LJQANCHMSA-N 1 0 353.470 1.895 10 30 FDEERO COc1cc(C#N)ccc1OCCN1CCO[C@H](Cn2cc(C)cn2)C1 ZINC000157989271 524377893 /nfs/dbraw/zinc/37/78/93/524377893.db2.gz GDTBJOXRPVQRMT-KRWDZBQOSA-N 1 0 356.426 1.852 10 30 FDEERO Cc1cc(C)cc(N(CCC#N)C(=O)[C@@H](C)[NH2+]C[C@H]2CN(C)CCO2)c1 ZINC000113438987 524684778 /nfs/dbraw/zinc/68/47/78/524684778.db2.gz FVAPWSQKFLSUJY-MJGOQNOKSA-N 1 0 358.486 1.859 10 30 FDEERO COc1ccccc1N(CCC#N)C(=O)[C@H](C)[NH2+]C[C@H]1CN(C)CCO1 ZINC000113438882 524685403 /nfs/dbraw/zinc/68/54/03/524685403.db2.gz VHWUEVADSVGCCG-HOTGVXAUSA-N 1 0 360.458 1.251 10 30 FDEERO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+]2CCC[C@H](n3cccn3)C2)CC1 ZINC000091554141 524723800 /nfs/dbraw/zinc/72/38/00/524723800.db2.gz UOQVIPYANXHFJD-ZWKOTPCHSA-N 1 0 358.490 1.212 10 30 FDEERO C[NH+](C)C[C@@H](NC(=O)C(=O)Nc1ccn(CCC#N)n1)c1ccccc1 ZINC000123580404 524782484 /nfs/dbraw/zinc/78/24/84/524782484.db2.gz NQQFOCLBKVNFDV-OAHLLOKOSA-N 1 0 354.414 1.154 10 30 FDEERO C=CCNC(=O)c1ccc(NC(=O)N2CC[N@H+](C[C@@H](C)O)[C@H](CC)C2)cc1 ZINC000175350661 524951520 /nfs/dbraw/zinc/95/15/20/524951520.db2.gz CXQDOZIRPIOOEB-CRAIPNDOSA-N 1 0 374.485 1.911 10 30 FDEERO Cc1cnn(CCNC(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000118078231 525430088 /nfs/dbraw/zinc/43/00/88/525430088.db2.gz DZMYSRFUDIFVPU-UHFFFAOYSA-N 1 0 366.469 1.981 10 30 FDEERO C=CCN(CC=C)C(=O)[C@H](C)[NH2+]C[C@@H]1CCCN1c1cc(NC)ncn1 ZINC000107303807 525864981 /nfs/dbraw/zinc/86/49/81/525864981.db2.gz QNEUWSUVCSYIDX-HOTGVXAUSA-N 1 0 358.490 1.666 10 30 FDEERO CN(CCC#N)C(=O)CC[NH+]1CCN(Cc2cnn(C(C)(C)C)c2)CC1 ZINC000181563326 525874312 /nfs/dbraw/zinc/87/43/12/525874312.db2.gz GZVSCXHETLVGNH-UHFFFAOYSA-N 1 0 360.506 1.518 10 30 FDEERO COCCN1C(=O)C[C@@H](C[NH2+]Cc2cccc(C#N)c2)[C@@H]1c1cnn(C)c1 ZINC000275300446 537552819 /nfs/dbraw/zinc/55/28/19/537552819.db2.gz MTWWXKJDGXUHTJ-FXAWDEMLSA-N 1 0 367.453 1.618 10 30 FDEERO Cc1c(C[NH2+]C[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2C)cc(C#N)n1C ZINC000328634827 571325531 /nfs/dbraw/zinc/32/55/31/571325531.db2.gz UGXWEYJJBJOPPS-HNAYVOBHSA-N 1 0 354.458 1.556 10 30 FDEERO CC[NH+]=C(NCc1nc(C)c(C)s1)N[C@@H]1CCc2nc(CC)nn2C1 ZINC000128579273 671778424 /nfs/dbraw/zinc/77/84/24/671778424.db2.gz YUCNCZUKYYFTPC-CYBMUJFWSA-N 1 0 361.519 1.984 10 30 FDEERO C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N1CCN(c2cc(F)ccc2F)CC1 ZINC000261618940 672637250 /nfs/dbraw/zinc/63/72/50/672637250.db2.gz BESZGUBFGRURQA-GUYCJALGSA-N 1 0 352.429 1.823 10 30 FDEERO CC[NH+]=C(NCC1CCSCC1)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000261655179 672643934 /nfs/dbraw/zinc/64/39/34/672643934.db2.gz AKNKZCTUCVUNLG-MRXNPFEDSA-N 1 0 351.520 1.902 10 30 FDEERO C[NH+]=C(NCC1CCC(C(F)(F)F)CC1)NC[C@@H]1CN(C)CCO1 ZINC000262523770 672803259 /nfs/dbraw/zinc/80/32/59/672803259.db2.gz OFXJAVSBTTYVOJ-JXQTWKCFSA-N 1 0 350.429 1.851 10 30 FDEERO C[NH+]=C(NCCn1cc(C)cn1)N1CCS(=O)(=O)C2(CCCCC2)C1 ZINC000262777678 672847747 /nfs/dbraw/zinc/84/77/47/672847747.db2.gz KLWUHBSQXZAPBT-UHFFFAOYSA-N 1 0 367.519 1.200 10 30 FDEERO C[C@@H]1[NH2+]CCC[C@@H]1NS(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000193448587 178163059 /nfs/dbraw/zinc/16/30/59/178163059.db2.gz FKZOHPNJMZOYOD-ZANVPECISA-N 1 0 358.261 1.740 10 30 FDEERO C[NH+](C)C[C@H]1CN(C(=O)Nc2cc(C#N)ccc2OC(F)F)CCO1 ZINC000181201059 174210921 /nfs/dbraw/zinc/21/09/21/174210921.db2.gz HROKMGFAPLTQQV-LBPRGKRZSA-N 1 0 354.357 1.954 10 30 FDEERO C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCCC3)co2)CC1 ZINC000034677614 518728413 /nfs/dbraw/zinc/72/84/13/518728413.db2.gz NEBSNGXAACTSLD-INIZCTEOSA-N 1 0 362.474 1.355 10 30 FDEERO C[C@@H](NC(=O)c1ccco1)C(=O)N(CC[NH+](C)C)Cc1cccc(C#N)c1 ZINC000065931157 522920913 /nfs/dbraw/zinc/92/09/13/522920913.db2.gz STCSPZCRBIQLNI-OAHLLOKOSA-N 1 0 368.437 1.860 10 30 FDEERO CCOc1ccc(C#N)cc1NC(=O)C(=O)N[C@H](CC(C)C)C[NH+](C)C ZINC000067372946 523413052 /nfs/dbraw/zinc/41/30/52/523413052.db2.gz BVBDRJPZAWZEFZ-OAHLLOKOSA-N 1 0 360.458 1.988 10 30 FDEERO N#C[C@@H]1CN(C(=O)NCC2CC[NH+](C[C@H](O)c3ccccc3)CC2)CCO1 ZINC000173498983 524403762 /nfs/dbraw/zinc/40/37/62/524403762.db2.gz BOSNLZMRUNKCBX-MOPGFXCFSA-N 1 0 372.469 1.366 10 30 FDEERO Cc1cc(C)cc(N(CCC#N)C(=O)[C@H](C)[NH2+]C[C@H]2CN(C)CCO2)c1 ZINC000113438989 524684111 /nfs/dbraw/zinc/68/41/11/524684111.db2.gz FVAPWSQKFLSUJY-HKUYNNGSSA-N 1 0 358.486 1.859 10 30 FDEERO C[C@@H]1CN(C(=O)NCc2ccc(OCC#N)cc2)C[C@H]1N1CCOCC1 ZINC000175752773 524999360 /nfs/dbraw/zinc/99/93/60/524999360.db2.gz YVZBEHQFJCCBHC-CRAIPNDOSA-N 1 0 358.442 1.451 10 30 FDEERO C=C(C)C[NH+]1CCC(NC(=O)N2C[C@@H](C)[C@@H](N3CCOCC3)C2)CC1 ZINC000175765345 525003496 /nfs/dbraw/zinc/00/34/96/525003496.db2.gz ZGCMCKIAZGCQGV-AEFFLSMTSA-N 1 0 350.507 1.389 10 30 FDEERO C=CCNS(=O)(=O)c1cccc(C(=O)N(C)C[C@@H]2CCC[N@H+]2CC)c1 ZINC000176996149 525215402 /nfs/dbraw/zinc/21/54/02/525215402.db2.gz SLLREPKTOFNDGT-INIZCTEOSA-N 1 0 365.499 1.707 10 30 FDEERO CCOCCN1CCN(C(=O)C(=O)Nc2cccc(C)c2C#N)C[C@H]1CC ZINC000177619389 525322476 /nfs/dbraw/zinc/32/24/76/525322476.db2.gz RRJRBLWACPEDMV-MRXNPFEDSA-N 1 0 372.469 1.765 10 30 FDEERO C#Cc1cccc(NC(=O)N2CCN(C[C@H]3C[N@H+](C(C)C)CCO3)CC2)c1 ZINC000117440133 525338954 /nfs/dbraw/zinc/33/89/54/525338954.db2.gz SIMBJFREGAVQBY-FQEVSTJZSA-N 1 0 370.497 1.927 10 30 FDEERO C=CCNS(=O)(=O)c1cc(C(=O)N2CC[C@H]([NH+](C)C)C2)ccc1F ZINC000170865902 525744634 /nfs/dbraw/zinc/74/46/34/525744634.db2.gz INVHPWDTVULKAS-ZDUSSCGKSA-N 1 0 355.435 1.066 10 30 FDEERO C[C@H](C(=O)N(C)C1(C#N)CCC(C)CC1)N1CCO[C@H](C[NH+](C)C)C1 ZINC000155279705 525807544 /nfs/dbraw/zinc/80/75/44/525807544.db2.gz XCLMFKKKECSLRK-VZDIDWBNSA-N 1 0 350.507 1.568 10 30 FDEERO Cc1nn(CCC#N)c(C)c1CCC(=O)N1CC[N@@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000246649431 536996740 /nfs/dbraw/zinc/99/67/40/536996740.db2.gz GGZXMKOYHQUKRL-GJZGRUSLSA-N 1 0 361.490 1.260 10 30 FDEERO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](N(C)CC(=O)OC(C)(C)C)CC1 ZINC000248984337 537223894 /nfs/dbraw/zinc/22/38/94/537223894.db2.gz GCOIMHRQRLTGLD-HZPDHXFCSA-N 1 0 351.491 1.252 10 30 FDEERO CC(C)[C@](C)(C#N)NC(=O)CN1CC[C@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195277916 537387658 /nfs/dbraw/zinc/38/76/58/537387658.db2.gz GBNCLGUYKFIRRH-QUCCMNQESA-N 1 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ZINC000180128984 258363001 /nfs/dbraw/zinc/36/30/01/258363001.db2.gz SXCSSIGTUYUGMA-IBGZPJMESA-N 1 0 353.470 1.847 10 30 FDEERO N#Cc1cc(Br)cnc1N1CCC[C@H](C(=O)NCC[NH3+])C1 ZINC000261615155 258403633 /nfs/dbraw/zinc/40/36/33/258403633.db2.gz FQPJVAIPNDNTPT-JTQLQIEISA-N 1 0 352.236 1.007 10 30 FDEERO O=C(C[N+]12CCN(CC1)CC2)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000029222200 519279106 /nfs/dbraw/zinc/27/91/06/519279106.db2.gz BKRIGZLGCCDQST-QGZVFWFLSA-N 1 0 358.462 1.267 10 30 FDEERO C=CCc1ccc(OC[C@@H](O)C[N@@H+]2CCC[C@H](NC(C)=O)C2)c(OC)c1 ZINC000076513160 523129912 /nfs/dbraw/zinc/12/99/12/523129912.db2.gz MFYPWIJUBKUVSC-ROUUACIJSA-N 1 0 362.470 1.764 10 30 FDEERO N#C[C@@H]1CN(C(=O)NCC2CC[NH+](C[C@@H](O)c3ccccc3)CC2)CCO1 ZINC000173498970 524403451 /nfs/dbraw/zinc/40/34/51/524403451.db2.gz BOSNLZMRUNKCBX-RTBURBONSA-N 1 0 372.469 1.366 10 30 FDEERO CC(C)c1nc2n(n1)C[C@H]([NH2+][C@@H]1CCN(c3ccc(C#N)cc3)C1=O)CC2 ZINC000113442573 524683902 /nfs/dbraw/zinc/68/39/02/524683902.db2.gz 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Cc1nc(N2CCC[C@H](CNC(=O)[C@H]3CCC[NH2+]3)C2)c(Cl)cc1C#N ZINC000262273856 178708759 /nfs/dbraw/zinc/70/87/59/178708759.db2.gz SWLUBJAKYUGXII-CZUORRHYSA-N 1 0 361.877 2.000 10 30 FDEERO C[C@@H](O)CN1CCN(C(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)C[C@H]1C ZINC000177610246 174144569 /nfs/dbraw/zinc/14/45/69/174144569.db2.gz UZKKOMMNSLHDSI-VXGBXAGGSA-N 1 0 364.833 1.064 10 30 FDEERO CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N ZINC000179822488 258358412 /nfs/dbraw/zinc/35/84/12/258358412.db2.gz JUGNOAHTHWIHIV-CQSZACIVSA-N 1 0 360.462 1.391 10 30 FDEERO N#Cc1c(N)sc2c1CCN(c1cc(N3CCC[C@H]3CO)ncn1)C2 ZINC000301552207 259029587 /nfs/dbraw/zinc/02/95/87/259029587.db2.gz VRGBUGFNYYVPQC-NSHDSACASA-N 1 0 356.455 1.516 10 30 FDEERO C=CC[NH+]1CCC(NC(=O)N[C@H]2CCCN(c3cc(C)nn3C)C2=O)CC1 ZINC000173198412 524343436 /nfs/dbraw/zinc/34/34/36/524343436.db2.gz YUTLOVGUNVANSJ-INIZCTEOSA-N 1 0 374.489 1.174 10 30 FDEERO COc1ccccc1N(CCC#N)C(=O)[C@@H](C)[NH2+]C[C@@H]1CN(C)CCO1 ZINC000113438879 524684271 /nfs/dbraw/zinc/68/42/71/524684271.db2.gz VHWUEVADSVGCCG-HZPDHXFCSA-N 1 0 360.458 1.251 10 30 FDEERO C[C@@H](O)C[NH+]1CCC(CN(C)C(=O)Cc2ccc(OCC#N)cc2)CC1 ZINC000176440005 525120279 /nfs/dbraw/zinc/12/02/79/525120279.db2.gz RJNVWLSOTPDXJS-MRXNPFEDSA-N 1 0 359.470 1.683 10 30 FDEERO Cc1cccc(N(CCC#N)C(=O)CN2CCO[C@@H](C[NH+](C)C)C2)c1C ZINC000107305321 525867637 /nfs/dbraw/zinc/86/76/37/525867637.db2.gz UIBUPAVHTFYRFZ-SFHVURJKSA-N 1 0 358.486 1.813 10 30 FDEERO N#CCCN1CN(C2CC[NH+](Cc3ccccc3)CC2)CNC1=N[N+](=O)[O-] ZINC000005773468 526461174 /nfs/dbraw/zinc/46/11/74/526461174.db2.gz LYKDFARKOZWOGU-UHFFFAOYSA-N 1 0 371.445 1.235 10 30 FDEERO C=CCNC(=O)c1ccc(NC(=O)C(=O)N[C@@H]2C[N@H+](C(C)C)C[C@@H]2C)cc1 ZINC000246463314 536958858 /nfs/dbraw/zinc/95/88/58/536958858.db2.gz PLEJGFLQDDOIBW-WMLDXEAASA-N 1 0 372.469 1.386 10 30 FDEERO CC[C@H]1CN(C(=O)C(=O)Nc2cc(C#N)ccc2C)CCN1C[C@H](C)O ZINC000247039836 537073896 /nfs/dbraw/zinc/07/38/96/537073896.db2.gz MXIAFLPORFMWFI-HOCLYGCPSA-N 1 0 358.442 1.109 10 30 FDEERO CC[N@@H+]1CCC[C@H](NC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)C1 ZINC000247324925 537108888 /nfs/dbraw/zinc/10/88/88/537108888.db2.gz MQOWFSJWQDXNCB-CABCVRRESA-N 1 0 357.462 1.053 10 30 FDEERO C[C@H]([NH2+]CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1)[C@@H]1CCCO1 ZINC000248564950 537192242 /nfs/dbraw/zinc/19/22/42/537192242.db2.gz DQVZJWFVCQJXCF-XHSDSOJGSA-N 1 0 362.499 1.614 10 30 FDEERO C#CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@H](N(C)CC(=O)OC(C)(C)C)CC1 ZINC000248984339 537223909 /nfs/dbraw/zinc/22/39/09/537223909.db2.gz GCOIMHRQRLTGLD-JKSUJKDBSA-N 1 0 351.491 1.252 10 30 FDEERO CC(C)C[C@H](C[NH+](C)C)NC(=O)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000194152697 537259511 /nfs/dbraw/zinc/25/95/11/537259511.db2.gz ONDGHDMUGXVOOE-QGZVFWFLSA-N 1 0 358.490 1.761 10 30 FDEERO C=CCN(CC=C)C(=O)[C@@H](C)[NH2+][C@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000192579610 672356230 /nfs/dbraw/zinc/35/62/30/672356230.db2.gz AZDGJBACHUYRDB-ZIAGYGMSSA-N 1 0 351.472 1.574 10 30 FDEERO C[NH+]=C(NCCN1CCCS1(=O)=O)N[C@@H](C)c1ccc(C)c(F)c1 ZINC000262011485 672711874 /nfs/dbraw/zinc/71/18/74/672711874.db2.gz WSJHUCPKAPLLKZ-ZDUSSCGKSA-N 1 0 356.467 1.396 10 30 FDEERO C[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 ZINC000262459421 672793382 /nfs/dbraw/zinc/79/33/82/672793382.db2.gz XHNKHALSMHIVRK-QJPTWQEYSA-N 1 0 355.426 1.707 10 30 FDEERO CC[NH+]=C(NCCN1CCSCC1)N1CC[C@H](c2cnn(C)c2)C1 ZINC000262796761 672850696 /nfs/dbraw/zinc/85/06/96/672850696.db2.gz PXEUGTBOKMKGFB-HNNXBMFYSA-N 1 0 350.536 1.224 10 30 FDEERO C[NH+]=C(NC[C@]1(N(C)C)CCSC1)N1CC[C@H](c2cnn(C)c2)C1 ZINC000262827560 672851578 /nfs/dbraw/zinc/85/15/78/672851578.db2.gz YSGPHDHSELARRT-WMLDXEAASA-N 1 0 350.536 1.222 10 30 FDEERO C=C[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc(O)ccc5NC(=O)[C@@]4(C(=O)OC)C1)[C@@H]32 ZINC000096023738 210093903 /nfs/dbraw/zinc/09/39/03/210093903.db2.gz LGEFXJCPQAMQOD-VRXWPRPYSA-N 1 0 366.417 1.962 10 30 biogenic FDEERO CC[NH+](CC)[C@@H](C)CNC(=O)C(=O)Nc1cc(C#N)ccc1OC(F)F ZINC000102812030 172355332 /nfs/dbraw/zinc/35/53/32/172355332.db2.gz GWAJWILPTBTCNA-NSHDSACASA-N 1 0 368.384 1.945 10 30 FDEERO C[N@H+](C[C@@H](O)c1ccc(C#N)cc1)C1CCN(CCn2cccn2)CC1 ZINC000178001135 174167076 /nfs/dbraw/zinc/16/70/76/174167076.db2.gz DQTIUMKHMBWDMK-HXUWFJFHSA-N 1 0 353.470 1.885 10 30 FDEERO C[C@@H](O)C[N@@H+]1CCN(Cc2cn(C)nc2-c2ccc(C#N)cc2)C[C@H]1C ZINC000180099157 258362224 /nfs/dbraw/zinc/36/22/24/258362224.db2.gz ZBDQWZUAZYBXIR-HZPDHXFCSA-N 1 0 353.470 1.846 10 30 FDEERO C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CCC[N@@H+](C3CC3)CC2)cc1 ZINC000064304793 522696801 /nfs/dbraw/zinc/69/68/01/522696801.db2.gz AVQSPBXRCRVTSO-UHFFFAOYSA-N 1 0 370.453 1.238 10 30 FDEERO CN1CC[NH+]([C@H]2CCCCN(C(=O)Cc3cccc(OCC#N)c3)C2)CC1 ZINC000089841923 524534932 /nfs/dbraw/zinc/53/49/32/524534932.db2.gz NEZYZZBIHSJDBO-IBGZPJMESA-N 1 0 370.497 1.760 10 30 FDEERO C#CCNS(=O)(=O)c1cccc(C(=O)N(C)C[C@@H]2CCC[N@H+]2CC)c1 ZINC000177018893 525222020 /nfs/dbraw/zinc/22/20/20/525222020.db2.gz VNHOMEICXOLZMT-INIZCTEOSA-N 1 0 363.483 1.154 10 30 FDEERO CC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@H](C)c1ccc(S(C)(=O)=O)cc1 ZINC000163195564 525376460 /nfs/dbraw/zinc/37/64/60/525376460.db2.gz WUXYMZQQMBUFFA-DYVFJYSZSA-N 1 0 351.472 1.795 10 30 FDEERO CC[C@@H]1CN([C@@H](C)C(=O)NC2(C#N)CCCCC2)CC[N@@H+]1CCOC ZINC000106114809 525606005 /nfs/dbraw/zinc/60/60/05/525606005.db2.gz YETGJPWQSBBMJL-DLBZAZTESA-N 1 0 350.507 1.760 10 30 FDEERO C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2C[N@H+](C(C)C)C[C@H]2C)c1 ZINC000155663464 525937816 /nfs/dbraw/zinc/93/78/16/525937816.db2.gz RWIDOFNHPJSQPL-PBHICJAKSA-N 1 0 363.483 1.057 10 30 FDEERO C=CC[NH+]1CCC(NC(=O)N[C@H]2CCS(=O)(=O)c3ccccc32)CC1 ZINC000171705390 526086968 /nfs/dbraw/zinc/08/69/68/526086968.db2.gz CUZRADIGACLVGT-INIZCTEOSA-N 1 0 363.483 1.855 10 30 FDEERO C=CC[NH+]1CCC(NC(=O)N2CCO[C@@H](Cn3nc(C)cc3C)C2)CC1 ZINC000171907752 526179972 /nfs/dbraw/zinc/17/99/72/526179972.db2.gz DVFPHTYAOVWKMZ-GOSISDBHSA-N 1 0 361.490 1.561 10 30 FDEERO C=CC[NH+]1CCC(NC(=O)N[C@@H]2C[C@H](OCC)C23CCOCC3)CC1 ZINC000185734870 536216244 /nfs/dbraw/zinc/21/62/44/536216244.db2.gz MCKZMCVYOCMDOH-SJORKVTESA-N 1 0 351.491 1.910 10 30 FDEERO Cc1sc(NC(=O)CN2C[C@H](N3CCOCC3)[C@@H](C)C2)c(C#N)c1C ZINC000246340898 536932066 /nfs/dbraw/zinc/93/20/66/536932066.db2.gz FGERZBWNLKWRPH-LRDDRELGSA-N 1 0 362.499 1.828 10 30 FDEERO COC(=O)[C@@H](c1cccc(C#N)c1)N(C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000246389075 536942685 /nfs/dbraw/zinc/94/26/85/536942685.db2.gz ITIJJTYAVIMBEO-HNAYVOBHSA-N 1 0 359.470 1.797 10 30 FDEERO CC[NH+](CC)[C@@H](C)CNC(=O)N1CCN(c2nccnc2C#N)C[C@H]1C ZINC000246834063 537036594 /nfs/dbraw/zinc/03/65/94/537036594.db2.gz DWDCBAVSXBDCNT-LSDHHAIUSA-N 1 0 359.478 1.299 10 30 FDEERO Cc1cc(C)cc(N(CCC#N)C(=O)CN2CC[N@@H+](C[C@@H](C)O)[C@@H](C)C2)c1 ZINC000247779013 537149677 /nfs/dbraw/zinc/14/96/77/537149677.db2.gz RJHIBTDJPWVDMI-RBUKOAKNSA-N 1 0 372.513 1.937 10 30 FDEERO C=CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](N(C)CC(=O)OC(C)(C)C)CC1 ZINC000248956337 537222831 /nfs/dbraw/zinc/22/28/31/537222831.db2.gz BPECMHPEJDYXGL-HZPDHXFCSA-N 1 0 353.507 1.805 10 30 FDEERO CC[NH+](CC)[C@@H](C)CNC(=O)C(=O)Nc1ccc(F)cc1OCC#N ZINC000161518056 672010349 /nfs/dbraw/zinc/01/03/49/672010349.db2.gz HWSAZTCVYJDHHK-LBPRGKRZSA-N 1 0 350.394 1.513 10 30 FDEERO C=C(C)CN(CC)C(=O)[C@@H](C)[NH2+][C@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000192579726 672356291 /nfs/dbraw/zinc/35/62/91/672356291.db2.gz BOORZVVRFHRIDK-ZIAGYGMSSA-N 1 0 353.488 1.798 10 30 FDEERO C[NH+]=C(NCC1(SC)CCOCC1)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000261809859 672675498 /nfs/dbraw/zinc/67/54/98/672675498.db2.gz SKYBJPUBPATVHX-OAHLLOKOSA-N 1 0 367.519 1.281 10 30 FDEERO C[C@@H]1CN(C(=[NH2+])NC[C@H](c2cccs2)N2CCO[C@H](C)C2)CCO1 ZINC000262500437 672799637 /nfs/dbraw/zinc/79/96/37/672799637.db2.gz YFGCERSAMXEYSY-RBSFLKMASA-N 1 0 352.504 1.545 10 30 FDEERO C[C@@H]1CN(C(=[NH2+])NC[C@@H](c2cccs2)N2CCO[C@H](C)C2)CCO1 ZINC000262500435 672799804 /nfs/dbraw/zinc/79/98/04/672799804.db2.gz YFGCERSAMXEYSY-KFWWJZLASA-N 1 0 352.504 1.545 10 30 FDEERO C[NH+]=C(NCCNS(C)(=O)=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1 ZINC000262572902 672809397 /nfs/dbraw/zinc/80/93/97/672809397.db2.gz NKNFBGOPEGKFFE-VIFPVBQESA-N 1 0 367.302 1.769 10 30 FDEERO CC[NH+]=C(NC[C@H](O)c1cccc(Cl)c1)N[C@@H]1CCc2ncnn2C1 ZINC000262821690 672851609 /nfs/dbraw/zinc/85/16/09/672851609.db2.gz YKBFQHSNRXYRHF-CABCVRRESA-N 1 0 362.865 1.535 10 30 FDEERO C[C@H]1CN(c2ccc(NC(=O)C[N+]34CCN(CC3)CC4)cc2)C[C@H](C)O1 ZINC000064610138 717132732 /nfs/dbraw/zinc/13/27/32/717132732.db2.gz HLIBDLWDLQOEBD-IRXDYDNUSA-O 1 0 359.494 1.385 10 30 FDEERO CCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCC([NH+]2CCCC2)CC1 ZINC000067368900 172009725 /nfs/dbraw/zinc/00/97/25/172009725.db2.gz VQCLPESBNOEXHB-UHFFFAOYSA-N 1 0 370.453 1.982 10 30 FDEERO COC(=O)[C@H](c1cccc(C#N)c1)N(C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000177055313 174103850 /nfs/dbraw/zinc/10/38/50/174103850.db2.gz ITIJJTYAVIMBEO-KXBFYZLASA-N 1 0 359.470 1.797 10 30 FDEERO COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC1CC[NH2+]CC1 ZINC000098178681 222230291 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