smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Nc2ccc(Cl)cc2C)c2cccc(C)c2[nH+]1 ZINC000000256301 567929351 /nfs/dbraw/zinc/92/93/51/567929351.db2.gz IOCOYSIFFKLANU-UHFFFAOYSA-N 1 0 296.801 5.557 40 0 CKABRO Cc1ccc(Nc2cc(C)[nH+]c3ccc(C)cc23)c(C)c1 ZINC000000256318 567929552 /nfs/dbraw/zinc/92/95/52/567929552.db2.gz PGSRJVMJIWBYFR-UHFFFAOYSA-N 1 0 276.383 5.212 40 0 CKABRO C[N@H+](Cc1ccc(Nc2ccccc2)cc1)C1CCCCC1 ZINC000001558195 567838048 /nfs/dbraw/zinc/83/80/48/567838048.db2.gz WVMFGOZZJRRIAT-UHFFFAOYSA-N 1 0 294.442 5.195 40 0 CKABRO C[C@@H]1CCC[C@@H](CC[N@H+](C)CCC2CCCCC2)CC1 ZINC000001562285 567838147 /nfs/dbraw/zinc/83/81/47/567838147.db2.gz BUWZYKRKXQGJFH-IEBWSBKVSA-N 1 0 279.512 5.495 40 0 CKABRO CCCCC/C(=C/C=C/c1ccc(Cl)cc1)C[NH+](C)C ZINC000001563378 567838155 /nfs/dbraw/zinc/83/81/55/567838155.db2.gz BLYNQUOBAKKRNB-SXSJWQJESA-N 1 0 291.866 5.422 40 0 CKABRO CC1CCC(CC[N@H+](C)CCC2CCCCCCC2)CC1 ZINC000001577321 567838359 /nfs/dbraw/zinc/83/83/59/567838359.db2.gz YFJQQYMFHCJYKK-UHFFFAOYSA-N 1 0 293.539 5.885 40 0 CKABRO CCCC[NH+](CCCC)Cc1cc(C)c(C)cc1C ZINC000001591911 169720285 /nfs/dbraw/zinc/72/02/85/169720285.db2.gz UPXQZNLJYGISAT-UHFFFAOYSA-N 1 0 261.453 5.014 40 0 CKABRO CCCC[C@](CC)(CC(=[NH2+])C(C)(C)C)c1ccccc1 ZINC000001662273 567840272 /nfs/dbraw/zinc/84/02/72/567840272.db2.gz YZHYIVHVOFCJGW-LJQANCHMSA-N 1 0 273.464 5.981 40 0 CKABRO CCCCC[C@H]1C(C)=CC(C)=C(C)[C@]1(C)C[NH+](C)C ZINC000001664091 567840487 /nfs/dbraw/zinc/84/04/87/567840487.db2.gz YLOGIFGKMDRCKI-ROUUACIJSA-N 1 0 263.469 5.047 40 0 CKABRO CCCCC[C@@H]1C(C)=CC(C)=C(C)[C@]1(C)C[NH+](C)C ZINC000001664092 567840458 /nfs/dbraw/zinc/84/04/58/567840458.db2.gz YLOGIFGKMDRCKI-MSOLQXFVSA-N 1 0 263.469 5.047 40 0 CKABRO CCCCC[C@H]1C(C)=CC(C)=C(C)[C@@]1(C)C[NH+](C)C ZINC000001664093 567840244 /nfs/dbraw/zinc/84/02/44/567840244.db2.gz YLOGIFGKMDRCKI-ZWKOTPCHSA-N 1 0 263.469 5.047 40 0 CKABRO CCCCC[C@@H]1C(C)=CC(C)=C(C)[C@@]1(C)C[NH+](C)C ZINC000001664094 567840446 /nfs/dbraw/zinc/84/04/46/567840446.db2.gz YLOGIFGKMDRCKI-QZTJIDSGSA-N 1 0 263.469 5.047 40 0 CKABRO CC(C)c1cc(C(C)C)c(CC[NH+](C)C)c(C(C)C)c1 ZINC000001664098 567840280 /nfs/dbraw/zinc/84/02/80/567840280.db2.gz CGGHRKNTSWQHMY-UHFFFAOYSA-N 1 0 275.480 5.161 40 0 CKABRO C[NH+](C)C(=C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000001664114 567840313 /nfs/dbraw/zinc/84/03/13/567840313.db2.gz HJBWHTWIQVQEGJ-UHFFFAOYSA-N 1 0 299.417 5.165 40 0 CKABRO CCCCN(CCCC)C(=[NH2+])c1cccc2ccccc21 ZINC000001665692 567840648 /nfs/dbraw/zinc/84/06/48/567840648.db2.gz BIKVSLSYFZKEON-UHFFFAOYSA-N 1 0 282.431 5.067 40 0 CKABRO CCCC[C@H](CC)C[NH2+]C(c1ccccc1)c1ccccc1 ZINC000001667565 567937431 /nfs/dbraw/zinc/93/74/31/567937431.db2.gz HDIZJYHFGSNDOY-SFHVURJKSA-N 1 0 295.470 5.582 40 0 CKABRO Clc1ccccc1C[C@H](c1ccccc1)[NH+]1CCCCC1 ZINC000001667636 567840726 /nfs/dbraw/zinc/84/07/26/567840726.db2.gz YRTHYOVIEOXRRP-LJQANCHMSA-N 1 0 299.845 5.110 40 0 CKABRO CCCC[NH+](CCCC)CCSc1ccc(Cl)cc1 ZINC000001668373 567840666 /nfs/dbraw/zinc/84/06/66/567840666.db2.gz SBAILXWNCOHCKB-UHFFFAOYSA-N 1 0 299.911 5.334 40 0 CKABRO C[N@H+](Cc1ccc(Cl)cc1)Cc1cccc2ccccc21 ZINC000001671665 567841113 /nfs/dbraw/zinc/84/11/13/567841113.db2.gz DAFJTJXZCSLJOT-UHFFFAOYSA-N 1 0 295.813 5.125 40 0 CKABRO C[NH+](C)CCCCC1c2ccccc2Sc2ccccc21 ZINC000001713961 567842290 /nfs/dbraw/zinc/84/22/90/567842290.db2.gz XNOHHDSGPYPUKG-UHFFFAOYSA-N 1 0 297.467 5.015 40 0 CKABRO C1CCC([NH+](C2CCCCC2)C2CCCCC2)CC1 ZINC000001747062 169753904 /nfs/dbraw/zinc/75/39/04/169753904.db2.gz FRQONEWDWWHIPM-UHFFFAOYSA-N 1 0 263.469 5.287 40 0 CKABRO CC/C(=C(\C[C@@H](C)[NH+](C)C)c1ccccc1)c1ccccc1 ZINC000002022239 567843972 /nfs/dbraw/zinc/84/39/72/567843972.db2.gz INEAPTBUYJMJOM-QBEKEKFNSA-N 1 0 293.454 5.348 40 0 CKABRO CC/C(=C(/C[C@@H](C)[NH+](C)C)c1ccccc1)c1ccccc1 ZINC000002022240 567843999 /nfs/dbraw/zinc/84/39/99/567843999.db2.gz INEAPTBUYJMJOM-SGRLSNSRSA-N 1 0 293.454 5.348 40 0 CKABRO CC/C(=C(\C[C@H](C)[NH+](C)C)c1ccccc1)c1ccccc1 ZINC000002022241 567844002 /nfs/dbraw/zinc/84/40/02/567844002.db2.gz INEAPTBUYJMJOM-UNEBPCJRSA-N 1 0 293.454 5.348 40 0 CKABRO CC/C(=C(/C[C@H](C)[NH+](C)C)c1ccccc1)c1ccccc1 ZINC000002022242 567844075 /nfs/dbraw/zinc/84/40/75/567844075.db2.gz INEAPTBUYJMJOM-UAFUQJIBSA-N 1 0 293.454 5.348 40 0 CKABRO CCCCCC[NH+](CCCCCC)[C@H]1C=CCCC1 ZINC000002022259 169768760 /nfs/dbraw/zinc/76/87/60/169768760.db2.gz LWSLPUXZXYRMMZ-SFHVURJKSA-N 1 0 265.485 5.558 40 0 CKABRO C(=C(C1CCCCC1)C1CCCCC1)[C@H]1CCCC[NH2+]1 ZINC000003598256 567853200 /nfs/dbraw/zinc/85/32/00/567853200.db2.gz IVOHRXZUGYYJIZ-GOSISDBHSA-N 1 0 275.480 5.216 40 0 in-man CKABRO C[C@H]([NH2+]Cc1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000004240670 567856210 /nfs/dbraw/zinc/85/62/10/567856210.db2.gz SHBXBIHXEKUPNB-KRWDZBQOSA-N 1 0 287.406 5.204 40 0 CKABRO C[C@@H]([NH2+]Cc1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000004240671 567856110 /nfs/dbraw/zinc/85/61/10/567856110.db2.gz SHBXBIHXEKUPNB-QGZVFWFLSA-N 1 0 287.406 5.204 40 0 CKABRO CCCC[NH+](CCCC)CCCCCCCCCCO ZINC000004403419 567857482 /nfs/dbraw/zinc/85/74/82/567857482.db2.gz ZALSWEIVLRJOPI-UHFFFAOYSA-N 1 0 285.516 5.002 40 0 CKABRO CC(C)[C@@H]1C=C2CC[C@H]3[C@](C)(C[NH3+])CCC[C@]3(C)[C@H]2CC1 ZINC000004409978 567857479 /nfs/dbraw/zinc/85/74/79/567857479.db2.gz ZBMIXHNTJVFSRN-ONSCTEFMSA-N 1 0 289.507 5.160 40 0 CKABRO C[C@H]1C[C@@H](C[NH2+]C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2C)[C@@H](C)[C@@H](C)C1 ZINC000004429397 169967833 /nfs/dbraw/zinc/96/78/33/169967833.db2.gz OVMOYFCMBNEGEJ-GSDNACIXSA-N 1 0 293.539 5.213 40 0 CKABRO C[C@H]1C[C@@H](C[NH2+]C[C@@H]2C[C@@H](C)C[C@H](C)[C@@H]2C)[C@@H](C)[C@@H](C)C1 ZINC000004429398 567857901 /nfs/dbraw/zinc/85/79/01/567857901.db2.gz OVMOYFCMBNEGEJ-RGJFDMQWSA-N 1 0 293.539 5.213 40 0 CKABRO C[C@@H]1C[C@@H](C)[C@H](C)[C@H](C[NH2+]C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2C)C1 ZINC000004429399 567857794 /nfs/dbraw/zinc/85/77/94/567857794.db2.gz OVMOYFCMBNEGEJ-BJOXDUDZSA-N 1 0 293.539 5.213 40 0 CKABRO C[C@H]1C[C@@H](C[NH2+]C[C@@H]2C[C@@H](C)C[C@@H](C)[C@@H]2C)[C@@H](C)[C@@H](C)C1 ZINC000004429400 567857661 /nfs/dbraw/zinc/85/76/61/567857661.db2.gz OVMOYFCMBNEGEJ-XSWYFRFISA-N 1 0 293.539 5.213 40 0 CKABRO C[C@@H]1CCC[C@H](CC[N@H+](C)CCC2CCCCC2)CC1 ZINC000004691802 169999937 /nfs/dbraw/zinc/99/99/37/169999937.db2.gz BUWZYKRKXQGJFH-MJGOQNOKSA-N 1 0 279.512 5.495 40 0 CKABRO C[C@H]1CCC[C@H](CC[N@H+](C)CCC2CCCCC2)CC1 ZINC000004691803 567859214 /nfs/dbraw/zinc/85/92/14/567859214.db2.gz BUWZYKRKXQGJFH-HKUYNNGSSA-N 1 0 279.512 5.495 40 0 CKABRO C[C@H]1CCC[C@@H](CC[N@H+](C)CCC2CCCCC2)CC1 ZINC000004691804 567859273 /nfs/dbraw/zinc/85/92/73/567859273.db2.gz BUWZYKRKXQGJFH-PKOBYXMFSA-N 1 0 279.512 5.495 40 0 CKABRO C[NH+](CCC1CCCCCC1)CCC1CCCCCC1 ZINC000004747957 170011081 /nfs/dbraw/zinc/01/10/81/170011081.db2.gz ITSSUSCNXHATOF-UHFFFAOYSA-N 1 0 279.512 5.639 40 0 CKABRO Cc1ccc([C@@H](Cc2ccccc2)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000004777730 170015913 /nfs/dbraw/zinc/01/59/13/170015913.db2.gz SKULHEJZROBCCG-GHTZIAJQSA-N 1 0 293.454 5.011 40 0 CKABRO Cc1ccc([C@H](Cc2ccccc2)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000004777731 170015440 /nfs/dbraw/zinc/01/54/40/170015440.db2.gz SKULHEJZROBCCG-RXVVDRJESA-N 1 0 293.454 5.011 40 0 CKABRO C[C@H]1C[C@@H]([NH2+][C@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1 ZINC000004792261 170017566 /nfs/dbraw/zinc/01/75/66/170017566.db2.gz JAOZNFWGZIYSAE-SYMSYNOKSA-N 1 0 265.485 5.006 40 0 CKABRO C[C@H]1C[C@@H]([NH2+][C@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1 ZINC000004792262 170017846 /nfs/dbraw/zinc/01/78/46/170017846.db2.gz JAOZNFWGZIYSAE-YHUYYLMFSA-N 1 0 265.485 5.006 40 0 CKABRO C[C@H]1C[C@@H]([NH2+][C@@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1 ZINC000004792263 170017867 /nfs/dbraw/zinc/01/78/67/170017867.db2.gz JAOZNFWGZIYSAE-QKPAOTATSA-N 1 0 265.485 5.006 40 0 CKABRO C[C@H]1C[C@@H]([NH2+][C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1 ZINC000004792264 170017704 /nfs/dbraw/zinc/01/77/04/170017704.db2.gz JAOZNFWGZIYSAE-CAOSSQGBSA-N 1 0 265.485 5.006 40 0 CKABRO Cc1ccc2[nH+]c(C)cc(Nc3ccc(C)c(Cl)c3)c2c1 ZINC000004894789 170037217 /nfs/dbraw/zinc/03/72/17/170037217.db2.gz ZDAVDPAHCKTOIQ-UHFFFAOYSA-N 1 0 296.801 5.557 40 0 CKABRO Cc1ccc2[nH+]c(C)cc(Nc3cccc4ccccc43)c2c1 ZINC000004894791 170037490 /nfs/dbraw/zinc/03/74/90/170037490.db2.gz XYAAVRMEUVMTAC-UHFFFAOYSA-N 1 0 298.389 5.748 40 0 CKABRO CCCC[NH+](CCCC)CCCCCCCCCCCO ZINC000004900905 170038599 /nfs/dbraw/zinc/03/85/99/170038599.db2.gz CFEKSIYLXZBCNR-UHFFFAOYSA-N 1 0 299.543 5.392 40 0 CKABRO CCCCCC[NH+](CCCCCC)[C@@H]1C=CCCC1 ZINC000004901011 170038413 /nfs/dbraw/zinc/03/84/13/170038413.db2.gz LWSLPUXZXYRMMZ-GOSISDBHSA-N 1 0 265.485 5.558 40 0 CKABRO Cc1ccc(C(=[NH2+])c2ccccc2Cc2ccccc2)cc1 ZINC000004974841 170047882 /nfs/dbraw/zinc/04/78/82/170047882.db2.gz GBTQTAAPLJJWRU-UHFFFAOYSA-N 1 0 285.390 5.002 40 0 CKABRO Cc1cccc(C(=[NH2+])c2ccccc2Cc2ccccc2)c1C ZINC000004974846 170047563 /nfs/dbraw/zinc/04/75/63/170047563.db2.gz JDFZKNXMLVWYFF-UHFFFAOYSA-N 1 0 299.417 5.310 40 0 CKABRO CCCCC1=[NH+]CCc2c(C)c3[nH]c4ccccc4c3cc21 ZINC000005053175 170061787 /nfs/dbraw/zinc/06/17/87/170061787.db2.gz LQEUTOAJWNFEGL-UHFFFAOYSA-N 1 0 290.410 5.165 40 0 CKABRO C(=C(C1CCCCC1)C1CCCCC1)[C@@H]1CCCC[NH2+]1 ZINC000005413296 170095824 /nfs/dbraw/zinc/09/58/24/170095824.db2.gz IVOHRXZUGYYJIZ-SFHVURJKSA-N 1 0 275.480 5.216 40 0 in-man CKABRO CCCC[C@@H](CC)C[NH2+]C(c1ccccc1)c1ccccc1 ZINC000005553621 170112574 /nfs/dbraw/zinc/11/25/74/170112574.db2.gz HDIZJYHFGSNDOY-GOSISDBHSA-N 1 0 295.470 5.582 40 0 CKABRO c1sc(-c2ccccc2)[s+]c1-c1ccccc1 ZINC000005574983 170115407 /nfs/dbraw/zinc/11/54/07/170115407.db2.gz ATAIGEXAMJBGBU-UHFFFAOYSA-N 1 0 255.387 5.425 40 0 CKABRO CC(C)[C@H]1C=C2CC[C@H]3[C@](C)(C[NH3+])CCC[C@]3(C)[C@@H]2CC1 ZINC000006364898 170195429 /nfs/dbraw/zinc/19/54/29/170195429.db2.gz ZBMIXHNTJVFSRN-LFZDHENXSA-N 1 0 289.507 5.160 40 0 CKABRO CC(C)[C@H]1C=C2CC[C@H]3[C@](C)(C[NH3+])CCC[C@]3(C)[C@H]2CC1 ZINC000006364902 170195556 /nfs/dbraw/zinc/19/55/56/170195556.db2.gz ZBMIXHNTJVFSRN-QDGKJQRMSA-N 1 0 289.507 5.160 40 0 CKABRO CC(C)[C@@H]1C=C2CC[C@H]3[C@](C)(C[NH3+])CCC[C@]3(C)[C@@H]2CC1 ZINC000006365001 170195561 /nfs/dbraw/zinc/19/55/61/170195561.db2.gz ZBMIXHNTJVFSRN-AXDKOMKPSA-N 1 0 289.507 5.160 40 0 CKABRO Clc1ccccc1C[C@@H](c1ccccc1)[NH+]1CCCCC1 ZINC000006582115 170215731 /nfs/dbraw/zinc/21/57/31/170215731.db2.gz YRTHYOVIEOXRRP-IBGZPJMESA-N 1 0 299.845 5.110 40 0 CKABRO CC(C)(C)CC(C)(C)[NH2+]C/C=C/c1ccc(Cl)cc1 ZINC000006857324 170250174 /nfs/dbraw/zinc/25/01/74/170250174.db2.gz BATTVYQXHZAECV-VOTSOKGWSA-N 1 0 279.855 5.158 40 0 CKABRO Clc1ccc(/C=C/C[NH2+]C2CCCCCCC2)cc1 ZINC000007541288 170290149 /nfs/dbraw/zinc/29/01/49/170290149.db2.gz OSHVBUJFJKMJSV-VOTSOKGWSA-N 1 0 277.839 5.056 40 0 CKABRO C[N+]1=C(/C=C\c2ccccc2Cl)C(C)(C)c2ccccc21 ZINC000008614630 170343067 /nfs/dbraw/zinc/34/30/67/170343067.db2.gz HXECZOIPHDEMKR-SEYXRHQNSA-N 1 0 296.821 5.059 40 0 CKABRO Cc1ccc(C)c(C(=[NH2+])c2ccccc2Cc2ccccc2)c1 ZINC000013703929 567867005 /nfs/dbraw/zinc/86/70/05/567867005.db2.gz ITRIMSXMAAUYGN-UHFFFAOYSA-N 1 0 299.417 5.310 40 0 in-vitro CKABRO C[C@@H]([NH2+]Cc1ccccc1)c1ccc(C2CCCCC2)cc1 ZINC000015440441 567870610 /nfs/dbraw/zinc/87/06/10/567870610.db2.gz HZAOWLFEAUTGPQ-QGZVFWFLSA-N 1 0 293.454 5.585 40 0 CKABRO C[C@H]([NH2+]Cc1ccccc1)c1ccc(C2CCCCC2)cc1 ZINC000015440442 567870736 /nfs/dbraw/zinc/87/07/36/567870736.db2.gz HZAOWLFEAUTGPQ-KRWDZBQOSA-N 1 0 293.454 5.585 40 0 CKABRO C[N+]1=C(/C=C/c2ccccc2Cl)C(C)(C)c2ccccc21 ZINC000016890055 567873528 /nfs/dbraw/zinc/87/35/28/567873528.db2.gz HXECZOIPHDEMKR-OUKQBFOZSA-N 1 0 296.821 5.059 40 0 CKABRO CCCCC/C(=C\C=C/c1ccc(Cl)cc1)C[NH+](C)C ZINC000017064689 567874894 /nfs/dbraw/zinc/87/48/94/567874894.db2.gz BLYNQUOBAKKRNB-XSGUUGEKSA-N 1 0 291.866 5.422 40 0 CKABRO CCCCC/C(=C/C=C\c1ccc(Cl)cc1)C[NH+](C)C ZINC000017064691 567874971 /nfs/dbraw/zinc/87/49/71/567874971.db2.gz BLYNQUOBAKKRNB-QIIJVGPBSA-N 1 0 291.866 5.422 40 0 CKABRO CCCCC/C(=C\C=C\c1ccc(Cl)cc1)C[NH+](C)C ZINC000017064693 567874778 /nfs/dbraw/zinc/87/47/78/567874778.db2.gz BLYNQUOBAKKRNB-ZISDRBPRSA-N 1 0 291.866 5.422 40 0 CKABRO [NH2+]=C(/C(=C/c1ccccc1)c1ccccc1)c1ccccc1 ZINC000017105823 567874908 /nfs/dbraw/zinc/87/49/08/567874908.db2.gz CIEVGZIPZSZYDU-IUODMBSBSA-N 1 0 283.374 5.295 40 0 CKABRO Cc1cccc(C(=[NH2+])c2ccccc2Cc2ccccc2)c1 ZINC000017379647 567875751 /nfs/dbraw/zinc/87/57/51/567875751.db2.gz AIXDPOQXAPGBFI-UHFFFAOYSA-N 1 0 285.390 5.002 40 0 CKABRO Cc1ccc(C(=[NH2+])c2ccccc2Cc2ccccc2)cc1C ZINC000017379653 567875819 /nfs/dbraw/zinc/87/58/19/567875819.db2.gz IBUHWHHCRONKQV-UHFFFAOYSA-N 1 0 299.417 5.310 40 0 CKABRO CCCCN(CCCC)C(CC)[NH+](CCCC)CCCC ZINC000019326005 567877375 /nfs/dbraw/zinc/87/73/75/567877375.db2.gz VBEGCYLJMFWVGA-UHFFFAOYSA-N 1 0 298.559 5.527 40 0 CKABRO c1ccc([C@H]2C[C@@H](c3ccccc3)[C@@H](c3ccccc3)[NH2+]2)cc1 ZINC000019369913 256798852 /nfs/dbraw/zinc/79/88/52/256798852.db2.gz GUWDVBGTMKIQDY-BHDDXSALSA-N 1 0 299.417 5.246 40 0 CKABRO C[C@@H]([NH2+][C@H](C)c1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000019878815 570291801 /nfs/dbraw/zinc/29/18/01/570291801.db2.gz TXMCNXNWCGURNE-CHWSQXEVSA-N 1 0 293.332 5.117 40 0 CKABRO Cc1ccc(Nc2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000020136168 171023696 /nfs/dbraw/zinc/02/36/96/171023696.db2.gz JSZRRCJGTZBQAD-UHFFFAOYSA-N 1 0 288.394 5.166 40 0 CKABRO CCCC[NH2+]Cc1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000020158532 520692223 /nfs/dbraw/zinc/69/22/23/520692223.db2.gz WTYVHHBVAUPBGK-UHFFFAOYSA-N 1 0 298.213 5.143 40 0 CKABRO CC(C)(C)[NH2+]Cc1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000020158535 171040146 /nfs/dbraw/zinc/04/01/46/171040146.db2.gz KDWAPCCCRDYZCM-UHFFFAOYSA-N 1 0 298.213 5.142 40 0 CKABRO CCCC[NH2+]Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000020158560 520691910 /nfs/dbraw/zinc/69/19/10/520691910.db2.gz WBEKZJBLHJSXGE-UHFFFAOYSA-N 1 0 298.213 5.143 40 0 CKABRO CC(C)(C)[NH2+]Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000020158563 171039813 /nfs/dbraw/zinc/03/98/13/171039813.db2.gz GFRFOPWPJQHHIB-UHFFFAOYSA-N 1 0 298.213 5.142 40 0 CKABRO CCc1c(C)[nH]c(/C=C2\[NH+]=C(C)C(CC)=C2CC)c1CC ZINC000025726550 566914496 /nfs/dbraw/zinc/91/44/96/566914496.db2.gz WJMAPEBPHCMVIV-ODLFYWEKSA-N 1 0 284.447 5.380 40 0 CKABRO CCCC[C@@](CC)(CC(=[NH2+])C(C)(C)C)c1ccccc1 ZINC000031669920 567885291 /nfs/dbraw/zinc/88/52/91/567885291.db2.gz YZHYIVHVOFCJGW-IBGZPJMESA-N 1 0 273.464 5.981 40 0 CKABRO CC(C)[C@@H]1CC[C@@H]2[C@H](CC[C@H]3[C@](C)(C[NH3+])CCC[C@]23C)C1 ZINC000033904841 171825597 /nfs/dbraw/zinc/82/55/97/171825597.db2.gz XFTYNVYVQAMCAC-QONVVCGCSA-N 1 0 291.523 5.240 40 0 CKABRO CC(C)[C@H]1CC[C@@H]2[C@H](CC[C@H]3[C@](C)(C[NH3+])CCC[C@]23C)C1 ZINC000033904842 567887134 /nfs/dbraw/zinc/88/71/34/567887134.db2.gz XFTYNVYVQAMCAC-JBKQDOAHSA-N 1 0 291.523 5.240 40 0 CKABRO CC(C)[C@@H]1CC[C@H]2[C@H](CC[C@H]3[C@](C)(C[NH3+])CCC[C@@]32C)C1 ZINC000033904843 567886912 /nfs/dbraw/zinc/88/69/12/567886912.db2.gz XFTYNVYVQAMCAC-XVMXLUHGSA-N 1 0 291.523 5.240 40 0 CKABRO CC(C)[C@H]1CC[C@H]2[C@H](CC[C@H]3[C@](C)(C[NH3+])CCC[C@@]32C)C1 ZINC000033904844 567887072 /nfs/dbraw/zinc/88/70/72/567887072.db2.gz XFTYNVYVQAMCAC-DWIKVQACSA-N 1 0 291.523 5.240 40 0 CKABRO c1ccc([C@H]2C[C@H](c3ccccc3)[C@@H](c3ccccc3)[NH2+]2)cc1 ZINC000033921813 570316151 /nfs/dbraw/zinc/31/61/51/570316151.db2.gz GUWDVBGTMKIQDY-YPAWHYETSA-N 1 0 299.417 5.246 40 0 CKABRO c1ccc(C[NH+](C2CCCCC2)C2CCCCC2)cc1 ZINC000034578527 567062014 /nfs/dbraw/zinc/06/20/14/567062014.db2.gz YBRDZPZRORRPDZ-UHFFFAOYSA-N 1 0 271.448 5.154 40 0 CKABRO O=C1SC(c2ccccc2)=[S+]C1c1ccccc1 ZINC000035352684 172143983 /nfs/dbraw/zinc/14/39/83/172143983.db2.gz FVWLMVCCZWCWBY-UHFFFAOYSA-O 1 0 271.386 5.130 40 0 CKABRO Cc1cc(Nc2ccc(C(C)(C)C)cc2)c2ccccc2[nH+]1 ZINC000040400795 174253242 /nfs/dbraw/zinc/25/32/42/174253242.db2.gz WVYQSOGANNCENK-UHFFFAOYSA-N 1 0 290.410 5.584 40 0 CKABRO CSc1ccc(Nc2cc(C)[nH+]c3ccccc23)cc1 ZINC000040400805 174253435 /nfs/dbraw/zinc/25/34/35/174253435.db2.gz GNIAISZTEJJFFA-UHFFFAOYSA-N 1 0 280.396 5.009 40 0 CKABRO CCCCC/C(=C\c1ccccc1)C[NH2+][C@@H](C)CC ZINC000071976846 176306794 /nfs/dbraw/zinc/30/67/94/176306794.db2.gz JKUVYVFFZYTXQW-KXGFGANYSA-N 1 0 259.437 5.038 40 0 CKABRO CCCCC/C(=C\c1ccccc1)C[NH2+][C@H](C)CC ZINC000071976848 176306893 /nfs/dbraw/zinc/30/68/93/176306893.db2.gz JKUVYVFFZYTXQW-WDMNMGCXSA-N 1 0 259.437 5.038 40 0 CKABRO CC1(C)CC([NH2+]C2CC(C)(C)CC(C)(C)C2)CC(C)(C)C1 ZINC000072207345 570262247 /nfs/dbraw/zinc/26/22/47/570262247.db2.gz SLDOWKYOQCONKA-UHFFFAOYSA-N 1 0 293.539 5.786 40 0 CKABRO CC1CCC2(CC1)[NH2+]C1=C(C[C@@H](C)CC1)C1=C2C[C@@H](C)CC1 ZINC000073369206 567902846 /nfs/dbraw/zinc/90/28/46/567902846.db2.gz UJUOMEWFAWLGNM-AQZMIJIOSA-N 1 0 299.502 5.729 40 0 CKABRO CC1CCC2(CC1)[NH2+]C1=C(C[C@@H](C)CC1)C1=C2C[C@H](C)CC1 ZINC000073369207 567903273 /nfs/dbraw/zinc/90/32/73/567903273.db2.gz UJUOMEWFAWLGNM-KXSVDRQTSA-N 1 0 299.502 5.729 40 0 CKABRO CC1CCC2(CC1)[NH2+]C1=C(C[C@H](C)CC1)C1=C2C[C@@H](C)CC1 ZINC000073369208 567903112 /nfs/dbraw/zinc/90/31/12/567903112.db2.gz UJUOMEWFAWLGNM-WZHMAMEKSA-N 1 0 299.502 5.729 40 0 CKABRO CC1CCC2(CC1)[NH2+]C1=C(C[C@H](C)CC1)C1=C2C[C@H](C)CC1 ZINC000073369209 176469263 /nfs/dbraw/zinc/46/92/63/176469263.db2.gz UJUOMEWFAWLGNM-FMPZLKCCSA-N 1 0 299.502 5.729 40 0 CKABRO Cc1ccc([PH+](C2CCCCC2)C2CCCCC2)cc1 ZINC000095864361 185030344 /nfs/dbraw/zinc/03/03/44/185030344.db2.gz NKVOVJOFRHVNKV-UHFFFAOYSA-N 1 0 288.415 5.768 40 0 CKABRO Cc1ccccc1C(=[NH2+])c1ccccc1Cc1ccccc1 ZINC000104074672 567915881 /nfs/dbraw/zinc/91/58/81/567915881.db2.gz BVGYFDOVTRYYSQ-UHFFFAOYSA-N 1 0 285.390 5.002 40 0 CKABRO Cc1cccc(C)c1C(=[NH2+])c1ccccc1Cc1ccccc1 ZINC000104074700 185893811 /nfs/dbraw/zinc/89/38/11/185893811.db2.gz GWBDTRYHZSKEFD-UHFFFAOYSA-N 1 0 299.417 5.310 40 0 CKABRO C1=CCC([PH+](C2CCCCC2)C2CCCCC2)=C1 ZINC000145587317 567908764 /nfs/dbraw/zinc/90/87/64/567908764.db2.gz BECHTKTXCJXOCJ-UHFFFAOYSA-N 1 0 262.377 5.978 40 0 CKABRO CCCC[NH2+][C@@H](CC)c1ccc(OCc2ccccc2)cc1 ZINC000222637328 567949104 /nfs/dbraw/zinc/94/91/04/567949104.db2.gz PDHAFCCYCFJAKI-FQEVSTJZSA-N 1 0 297.442 5.106 40 0 CKABRO CCCC[NH2+][C@H](CC)c1ccc(OCc2ccccc2)cc1 ZINC000222637386 567948983 /nfs/dbraw/zinc/94/89/83/567948983.db2.gz PDHAFCCYCFJAKI-HXUWFJFHSA-N 1 0 297.442 5.106 40 0 CKABRO CCCC1=C(CC)CC(CC)=C[N@@H+]1Cc1ccccc1 ZINC000255187617 567099595 /nfs/dbraw/zinc/09/95/95/567099595.db2.gz FQZRTEMKKHRQCU-UHFFFAOYSA-N 1 0 269.432 5.650 40 0 CKABRO Fc1ccc(C[NH+](C2CCCCC2)C2CCCCC2)cc1 ZINC000408582486 230407196 /nfs/dbraw/zinc/40/71/96/230407196.db2.gz OKCCGBCJUKXITC-UHFFFAOYSA-N 1 0 289.438 5.293 40 0 CKABRO