smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@](C#N)(CCCN1CC[NH+](CCOc2ccc(N(C)C)cc2)CC1)c1ccccc1 ZINC000022927325 563026054 /nfs/dbraw/zinc/02/60/54/563026054.db2.gz CUPFRRIDERXFMW-MUUNZHRXSA-N 1 1 448.655 4.647 1 30 IJEFMO Cc1ccc([C@@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=[NH+]/CCCN(C)C)C2)cc1 ZINC000027092426 563039343 /nfs/dbraw/zinc/03/93/43/563039343.db2.gz GWSXRAPGOHEMFJ-XHFLNROESA-N 1 1 437.971 4.671 1 30 IJEFMO CCN(CC)CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+](CC)CC)sc3cc2s1 ZINC000027188282 563040344 /nfs/dbraw/zinc/04/03/44/563040344.db2.gz OKQWARPWVZPKLV-UHFFFAOYSA-N 1 1 448.618 4.766 1 30 IJEFMO C=CC[N@H+]1C[C@H](C)N([C@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)CC)c2)C[C@H]1C ZINC000027716735 563045741 /nfs/dbraw/zinc/04/57/41/563045741.db2.gz ZAQXRMIJMOHAKE-SWYRRKHMSA-N 1 1 435.612 4.544 1 30 IJEFMO CCc1c(CC[NH+]2CC(O)C2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1 ZINC000084689389 563176071 /nfs/dbraw/zinc/17/60/71/563176071.db2.gz GSINUWBRRMXBHH-UHFFFAOYSA-N 1 1 446.620 4.724 1 30 IJEFMO C=CC[NH+]1CCN(/C(=N\c2ccccc2Cl)c2ccc(C(=O)N(CC)CC)cc2)CC1 ZINC000013972862 563014004 /nfs/dbraw/zinc/01/40/04/563014004.db2.gz JQSHOKDBXPSCMM-PNHLSOANSA-N 1 1 439.003 4.704 1 30 IJEFMO O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000064513712 563154229 /nfs/dbraw/zinc/15/42/29/563154229.db2.gz XYYDIIWECJUMTQ-BMZFSJBMSA-N 1 1 443.503 4.919 1 30 IJEFMO CCCCCCCOc1c(OC)ccc2c1[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000073273672 563171477 /nfs/dbraw/zinc/17/14/77/563171477.db2.gz RYXKWHYRRBTYQN-BVFVYWQFSA-N 1 1 427.585 4.662 1 30 IJEFMO C/C(=N\OC(=O)[C@@H]1CCC[NH2+]1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084690281 563176307 /nfs/dbraw/zinc/17/63/07/563176307.db2.gz KXVQYBBBDMPNTM-BNMSKYSASA-N 1 1 426.601 4.806 1 30 IJEFMO NC(=[NH2+])NC(O)=Cn1c(-c2ccc(Oc3ccccc3)cc2)ccc1-c1cccc(F)c1 ZINC000029039709 563071935 /nfs/dbraw/zinc/07/19/35/563071935.db2.gz AZBVANULJWKERS-UHFFFAOYSA-N 1 1 428.467 4.554 1 30 IJEFMO N#Cc1c(=O)[nH]c(-c2ccccc2O)cc1-c1cccc(NC(=O)CC[NH+]2CCCCC2)c1 ZINC000013488196 562989658 /nfs/dbraw/zinc/98/96/58/562989658.db2.gz MKFWAPVZUORWHA-UHFFFAOYSA-N 1 1 442.519 4.513 1 30 IJEFMO C=C(C)[C@H]1CC=C(C[N@H+]2CC[C@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)CC1 ZINC000045210833 563125296 /nfs/dbraw/zinc/12/52/96/563125296.db2.gz ZBXLGYOKYOJGEL-URXFXBBRSA-N 1 1 446.595 4.975 1 30 IJEFMO O=C1S/C(=N\c2ccccc2Cl)N(CCNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000040394536 563100463 /nfs/dbraw/zinc/10/04/63/563100463.db2.gz UQSYKLOFFFDPEH-QQTULTPQSA-N 1 1 445.331 4.743 1 30 IJEFMO C=CC[N@H+](CCCCc1ccccc1)CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O ZINC000026403007 563031916 /nfs/dbraw/zinc/03/19/16/563031916.db2.gz HODWVCDWQNMTAI-UHFFFAOYSA-N 1 1 448.607 4.960 1 30 IJEFMO C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000026746835 563036408 /nfs/dbraw/zinc/03/64/08/563036408.db2.gz XQTZSVYIDWTVDS-SWYRRKHMSA-N 1 1 449.639 4.894 1 30 IJEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000026746835 563036409 /nfs/dbraw/zinc/03/64/09/563036409.db2.gz XQTZSVYIDWTVDS-SWYRRKHMSA-N 1 1 449.639 4.894 1 30 IJEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000026746835 563036410 /nfs/dbraw/zinc/03/64/10/563036410.db2.gz XQTZSVYIDWTVDS-SWYRRKHMSA-N 1 1 449.639 4.894 1 30 IJEFMO NC(=[NH2+])NC(O)=Cn1c(-c2ccc(F)cc2)ccc1-c1ccc(Oc2ccccc2)cc1 ZINC000029039954 563071964 /nfs/dbraw/zinc/07/19/64/563071964.db2.gz HMLZJVXASTZJHZ-UHFFFAOYSA-N 1 1 428.467 4.554 1 30 IJEFMO CCCCCCCCNC(=O)O[C@H]1C=C[C@@]23CC[N@H+](C)Cc4ccc(OC)c(c42)O[C@H]3C1 ZINC000043411908 563120289 /nfs/dbraw/zinc/12/02/89/563120289.db2.gz PEYTZFQXZOBUFQ-YBXDKENTSA-N 1 1 442.600 4.945 1 30 IJEFMO Cc1cccc(C(=O)Nc2ccnc(N3CCC([N@@H+](C)Cc4cccc(C#N)c4)CC3)c2)c1 ZINC000045338341 563131766 /nfs/dbraw/zinc/13/17/66/563131766.db2.gz JBAGXWFIUXGVTL-UHFFFAOYSA-N 1 1 439.563 4.615 1 30 IJEFMO Cn1cnc(-c2ccc3c(c2)c(C2CC[NH+](CCC#N)CC2)cn3-c2ccc(F)cc2)n1 ZINC000001554072 562922932 /nfs/dbraw/zinc/92/29/32/562922932.db2.gz FVDPLVKCBNWFME-UHFFFAOYSA-N 1 1 428.515 4.658 1 30 IJEFMO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)c3cc4ccccc4[nH]3)CC1)CC2 ZINC000026574156 563033532 /nfs/dbraw/zinc/03/35/32/563033532.db2.gz MBVUGYVCCHAKHM-UHFFFAOYSA-N 1 1 440.591 4.819 1 30 IJEFMO C[NH+]1CCN(c2cc(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)ccc2Cl)CC1 ZINC000045168703 563122657 /nfs/dbraw/zinc/12/26/57/563122657.db2.gz BCMIAJQCWXDWBI-UHFFFAOYSA-N 1 1 430.939 4.883 1 30 IJEFMO COc1cc2[nH+]c(NCCc3ccccc3)nc(NCc3ccc(C#N)cc3)c2cc1OC ZINC000045229752 563125985 /nfs/dbraw/zinc/12/59/85/563125985.db2.gz UFQPWOMNUHDMFK-UHFFFAOYSA-N 1 1 439.519 4.785 1 30 IJEFMO C=CCOC(=O)N1CC[C@H](C[N@@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000084672432 563175587 /nfs/dbraw/zinc/17/55/87/563175587.db2.gz UFRUPQVJSWIPPX-QGZVFWFLSA-N 1 1 449.960 4.956 1 30 IJEFMO C=CCOC(=O)N1CC[C@H](C[N@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000084672432 563175588 /nfs/dbraw/zinc/17/55/88/563175588.db2.gz UFRUPQVJSWIPPX-QGZVFWFLSA-N 1 1 449.960 4.956 1 30 IJEFMO O=C(/C=C/c1ccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1)NO ZINC000013528217 562991864 /nfs/dbraw/zinc/99/18/64/562991864.db2.gz CHHFJCFJKQFDSM-CCEZHUSRSA-N 1 1 425.532 4.931 1 30 IJEFMO CCC[N@@H+](CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]c(C#N)cc3c2C1 ZINC000013832106 563011300 /nfs/dbraw/zinc/01/13/00/563011300.db2.gz KVMRAZYLDHPBOZ-NRFANRHFSA-N 1 1 448.611 4.564 1 30 IJEFMO C=CC[N@H+](CCCc1ccccc1)CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O ZINC000026394725 563031744 /nfs/dbraw/zinc/03/17/44/563031744.db2.gz LZRUMERMCSUQOG-UHFFFAOYSA-N 1 1 434.580 4.570 1 30 IJEFMO C=CCN1C[C@@H]2[C@@H](c3ccccc3)CC[C@H]1C[N@@H+]2Cc1ccc(C(=O)N(CC)CC)cc1 ZINC000029123503 563074042 /nfs/dbraw/zinc/07/40/42/563074042.db2.gz NHSCFHJJYJIBGA-OYUWMTPXSA-N 1 1 431.624 4.787 1 30 IJEFMO CN1CCN(c2cc[nH+]c3ccc(NC(=O)Nc4cccc5c(C#N)cccc45)cc32)CC1 ZINC000045193233 563123989 /nfs/dbraw/zinc/12/39/89/563123989.db2.gz RCZRIIHBSRVXRR-UHFFFAOYSA-N 1 1 436.519 4.655 1 30 IJEFMO CC[C@@]1(c2cccc(Oc3cc(Cc4c[nH+]cn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523477 562991468 /nfs/dbraw/zinc/99/14/68/562991468.db2.gz GEOWAWJUOWQWJH-MHZLTWQESA-N 1 1 442.563 4.965 1 30 IJEFMO Cc1cccc(C(=O)Nc2ccnc(N3CCC([N@@H+](C)Cc4ccc(C#N)cc4)CC3)c2)c1 ZINC000045193199 563123933 /nfs/dbraw/zinc/12/39/33/563123933.db2.gz BWVWRXARHRZKEI-UHFFFAOYSA-N 1 1 439.563 4.615 1 30 IJEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cccc(CN2CC[NH+](C)CC2)c1 ZINC000045316296 563129904 /nfs/dbraw/zinc/12/99/04/563129904.db2.gz AJWYNSXOWAWFRT-UHFFFAOYSA-N 1 1 436.563 4.901 1 30 IJEFMO CC(C)CC#Cc1ccc([C@H]2[C@H](CO)[N@H+]3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1 ZINC000095874445 563194763 /nfs/dbraw/zinc/19/47/63/563194763.db2.gz JJXWNDWNGUIKBW-KWXIBIRDSA-N 1 1 445.607 4.541 1 30 IJEFMO CC[C@]1(c2cccc(Oc3cc(Cc4c[nH+]cn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523482 562991462 /nfs/dbraw/zinc/99/14/62/562991462.db2.gz GEOWAWJUOWQWJH-HHHXNRCGSA-N 1 1 442.563 4.965 1 30 IJEFMO C=CC[N@H+]1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C ZINC000022937378 563026444 /nfs/dbraw/zinc/02/64/44/563026444.db2.gz LBLDMHBSVIVJPM-LZCXECNNSA-N 1 1 435.612 4.544 1 30 IJEFMO C=CCN1C[C@@H](C)[N@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C ZINC000022937378 563026445 /nfs/dbraw/zinc/02/64/45/563026445.db2.gz LBLDMHBSVIVJPM-LZCXECNNSA-N 1 1 435.612 4.544 1 30 IJEFMO C=CCN1C[C@@H](C)[N@@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C ZINC000022937378 563026446 /nfs/dbraw/zinc/02/64/46/563026446.db2.gz LBLDMHBSVIVJPM-LZCXECNNSA-N 1 1 435.612 4.544 1 30 IJEFMO Cc1cnc(Nc2ccc(C[NH+]3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1 ZINC000084604875 563174213 /nfs/dbraw/zinc/17/42/13/563174213.db2.gz MKXQYFMHEXHGPN-UHFFFAOYSA-N 1 1 440.595 4.744 1 30 IJEFMO COc1ccc(CC[N@@H+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1O ZINC000095617652 571795549 /nfs/dbraw/zinc/79/55/49/571795549.db2.gz OAAPYTCHFIIVON-SANMLTNESA-N 1 1 440.584 4.790 1 30 endogenous,world IJEFMO C=CC[C@]12CC[N@@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(Br)cc3)cc12 ZINC000084687935 563175900 /nfs/dbraw/zinc/17/59/00/563175900.db2.gz KTMFZMIKCHNZLD-RBBKRZOGSA-N 1 1 442.357 4.985 1 30 IJEFMO C=CC[C@]12CC[N@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(Br)cc3)cc12 ZINC000084687935 563175902 /nfs/dbraw/zinc/17/59/02/563175902.db2.gz KTMFZMIKCHNZLD-RBBKRZOGSA-N 1 1 442.357 4.985 1 30 IJEFMO COc1ccc(CC[N@@H+](C)C2CCC(C#N)(c3ccc(OC)c(OC)c3)CC2)cc1OC ZINC000000595793 562918407 /nfs/dbraw/zinc/91/84/07/562918407.db2.gz CCKZPJOFNUSUGY-UHFFFAOYSA-N 1 1 438.568 4.599 1 30 IJEFMO Cc1[nH+]cc(CNc2ccc(S(=O)(=O)c3ccccc3)cc2)n1Cc1ccc(C#N)cc1 ZINC000026975510 563038409 /nfs/dbraw/zinc/03/84/09/563038409.db2.gz XIXPVBGKEUCLCX-UHFFFAOYSA-N 1 1 442.544 4.556 1 30 IJEFMO Cc1ccc([C@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=[NH+]/CCCN(C)C)C2)cc1 ZINC000027092420 563039292 /nfs/dbraw/zinc/03/92/92/563039292.db2.gz GWSXRAPGOHEMFJ-BJKXRTFMSA-N 1 1 437.971 4.671 1 30 IJEFMO CCN(CC)CC(=O)Nc1nc2cc3sc(NC(=O)C[NH+](CC)CC)nc3cc2s1 ZINC000027185141 563040217 /nfs/dbraw/zinc/04/02/17/563040217.db2.gz BDMKMQXDKYBKGP-UHFFFAOYSA-N 1 1 448.618 4.766 1 30 IJEFMO CSc1ccc(Oc2ccc(/C(=N/O)N[C@H]3CC[N@@H+](Cc4ccccc4)C3)cn2)cc1 ZINC000072185302 563167982 /nfs/dbraw/zinc/16/79/82/563167982.db2.gz XWYRYBSKBKAQAO-FQEVSTJZSA-N 1 1 434.565 4.596 1 30 IJEFMO C#CCN(C)Cc1cc2cc(OCCC3CC[NH+](Cc4ccccc4)CC3)ccc2n1C ZINC000072316997 563168468 /nfs/dbraw/zinc/16/84/68/563168468.db2.gz MDLQDZAGZXYYJT-UHFFFAOYSA-N 1 1 429.608 4.924 1 30 IJEFMO COc1cc([C@](C#N)(CCC[N@@H+](C)CCc2ccc(OC)c(OC)c2)C(C)C)ccc1O ZINC000032272342 571743719 /nfs/dbraw/zinc/74/37/19/571743719.db2.gz WLKVZSXOMGNZLB-SANMLTNESA-N 1 1 440.584 4.790 1 30 endogenous,world IJEFMO CC(C)[C@@](C#N)(CCCN1CC[NH+](CCOc2ccc(N(C)C)cc2)CC1)c1ccccc1 ZINC000022927327 563026087 /nfs/dbraw/zinc/02/60/87/563026087.db2.gz CUPFRRIDERXFMW-NDEPHWFRSA-N 1 1 448.655 4.647 1 30 IJEFMO C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C ZINC000022938559 563026522 /nfs/dbraw/zinc/02/65/22/563026522.db2.gz CUYUGMHVGXPLGA-YZIHRLCOSA-N 1 1 437.603 4.978 1 30 IJEFMO C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C ZINC000022938559 563026523 /nfs/dbraw/zinc/02/65/23/563026523.db2.gz CUYUGMHVGXPLGA-YZIHRLCOSA-N 1 1 437.603 4.978 1 30 IJEFMO C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C ZINC000022938559 563026524 /nfs/dbraw/zinc/02/65/24/563026524.db2.gz CUYUGMHVGXPLGA-YZIHRLCOSA-N 1 1 437.603 4.978 1 30 IJEFMO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(CN2CC[NH+](C)CC2)cc1 ZINC000045252972 563126748 /nfs/dbraw/zinc/12/67/48/563126748.db2.gz AZEVIHVCFXQWCI-UHFFFAOYSA-N 1 1 436.563 4.901 1 30 IJEFMO CO[C@H](C[C@H](CC[N@H+]1CCC[C@H](Cc2ccc(F)cc2)C1)C(=O)NO)c1ccc(F)cc1 ZINC000064511935 563153978 /nfs/dbraw/zinc/15/39/78/563153978.db2.gz ONYBLJQFZWDCRC-NHCICSSKSA-N 1 1 446.538 4.509 1 30 IJEFMO Cc1cc(OCCCn2ccnc2)ccc1-c1csc(NC(=[NH2+])NCc2ccccc2)n1 ZINC000045302187 563129420 /nfs/dbraw/zinc/12/94/20/563129420.db2.gz WOKSPKPOCLSHCB-UHFFFAOYSA-N 1 1 446.580 4.520 1 30 IJEFMO CCCCCCCC(=O)c1ncc(CCCCCCS(=O)(=O)CCC[NH+](C)C)o1 ZINC000073224942 563171112 /nfs/dbraw/zinc/17/11/12/563171112.db2.gz QXAWOLJAPVNMEB-UHFFFAOYSA-N 1 1 428.639 4.687 1 30 IJEFMO C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938817 563026688 /nfs/dbraw/zinc/02/66/88/563026688.db2.gz YXQSLSJCYHPICP-VHSZZVNMSA-N 1 1 447.623 4.601 1 30 IJEFMO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938817 563026689 /nfs/dbraw/zinc/02/66/89/563026689.db2.gz YXQSLSJCYHPICP-VHSZZVNMSA-N 1 1 447.623 4.601 1 30 IJEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938817 563026690 /nfs/dbraw/zinc/02/66/90/563026690.db2.gz YXQSLSJCYHPICP-VHSZZVNMSA-N 1 1 447.623 4.601 1 30 IJEFMO COc1ccc(C(=O)/C=C/c2cc(-c3cccnc3)ccc2N2CC[NH+](C)CC2)c(F)c1 ZINC000028472923 563055527 /nfs/dbraw/zinc/05/55/27/563055527.db2.gz YMVFTEKQEGGNJA-UXBLZVDNSA-N 1 1 431.511 4.544 1 30 IJEFMO C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCC)Cc1c2ccccc2oc1[C@@H]3O5 ZINC000013492440 562990623 /nfs/dbraw/zinc/99/06/23/562990623.db2.gz PQCZKVUJMIMXQT-NVSKSXHLSA-N 1 1 429.516 4.658 1 30 IJEFMO N#Cc1ccc(NC(=O)c2ccc(Cc3ccc4c(c3)CC[N@@H+](C3CCC3)CC4)cn2)cc1 ZINC000035984476 563090586 /nfs/dbraw/zinc/09/05/86/563090586.db2.gz DPTPSTVVCHAKGB-UHFFFAOYSA-N 1 1 436.559 4.749 1 30 IJEFMO C=CCOC(=O)N1CC[C@@H](C[N@@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000084672433 563175605 /nfs/dbraw/zinc/17/56/05/563175605.db2.gz UFRUPQVJSWIPPX-KRWDZBQOSA-N 1 1 449.960 4.956 1 30 IJEFMO C=CCOC(=O)N1CC[C@@H](C[N@H+](Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1 ZINC000084672433 563175606 /nfs/dbraw/zinc/17/56/06/563175606.db2.gz UFRUPQVJSWIPPX-KRWDZBQOSA-N 1 1 449.960 4.956 1 30 IJEFMO N#Cc1cnc2ccc(NCC[NH+]3CCOCC3)cc2c1Sc1ccc(F)c(Cl)c1 ZINC000028604184 563059688 /nfs/dbraw/zinc/05/96/88/563059688.db2.gz XANONFHPKVXODH-UHFFFAOYSA-N 1 1 442.947 4.794 1 30 IJEFMO C=CCN1C[C@@H]2[C@H](c3ccccc3)CC[C@H]1C[N@@H+]2Cc1ccc(C(=O)N(CC)CC)cc1 ZINC000029123571 563074034 /nfs/dbraw/zinc/07/40/34/563074034.db2.gz NHSCFHJJYJIBGA-GMQQYTKMSA-N 1 1 431.624 4.787 1 30 IJEFMO CC[NH2+]Cc1cncc(-c2ccc3[nH]nc(-c4nc5cc(C#N)c(F)cc5[nH]4)c3c2)c1C ZINC000072177157 563165947 /nfs/dbraw/zinc/16/59/47/563165947.db2.gz VMXVIAYHZITKSF-UHFFFAOYSA-N 1 1 425.471 4.597 1 30 IJEFMO CCCCCCCCCCCC(=O)c1ncc(CCS(=O)(=O)CCC[NH+](C)C)o1 ZINC000082157950 563173878 /nfs/dbraw/zinc/17/38/78/563173878.db2.gz ODBTWFVHNVIYTH-UHFFFAOYSA-N 1 1 428.639 4.687 1 30 IJEFMO COc1cccc(/C=C/C(=O)c2cccc(CN3CC[NH+](Cc4ccccc4)CC3)c2)c1 ZINC000096905767 563197579 /nfs/dbraw/zinc/19/75/79/563197579.db2.gz JDGXQCTZLATMFR-BUHFOSPRSA-N 1 1 426.560 4.909 1 30 IJEFMO C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCC)Cc1c2ccccc2[nH]c1[C@]3(C)O5 ZINC000029340120 563078366 /nfs/dbraw/zinc/07/83/66/563078366.db2.gz DGQGMYGYVZPSDF-CSZVXOJQSA-N 1 1 442.559 4.567 1 30 IJEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C ZINC000019362743 563022721 /nfs/dbraw/zinc/02/27/21/563022721.db2.gz LBLDMHBSVIVJPM-WOVHNISZSA-N 1 1 435.612 4.544 1 30 in-vitro IJEFMO C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C ZINC000019362743 563022722 /nfs/dbraw/zinc/02/27/22/563022722.db2.gz LBLDMHBSVIVJPM-WOVHNISZSA-N 1 1 435.612 4.544 1 30 in-vitro IJEFMO C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C ZINC000019362743 563022723 /nfs/dbraw/zinc/02/27/23/563022723.db2.gz LBLDMHBSVIVJPM-WOVHNISZSA-N 1 1 435.612 4.544 1 30 in-vitro IJEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C ZINC000022027803 563025513 /nfs/dbraw/zinc/02/55/13/563025513.db2.gz LBLDMHBSVIVJPM-SWYRRKHMSA-N 1 1 435.612 4.544 1 30 in-vitro IJEFMO C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C ZINC000022027803 563025514 /nfs/dbraw/zinc/02/55/14/563025514.db2.gz LBLDMHBSVIVJPM-SWYRRKHMSA-N 1 1 435.612 4.544 1 30 in-vitro IJEFMO C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C ZINC000022027803 563025516 /nfs/dbraw/zinc/02/55/16/563025516.db2.gz LBLDMHBSVIVJPM-SWYRRKHMSA-N 1 1 435.612 4.544 1 30 in-vitro IJEFMO C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C ZINC000022938566 563026530 /nfs/dbraw/zinc/02/65/30/563026530.db2.gz CUYUGMHVGXPLGA-SWYRRKHMSA-N 1 1 437.603 4.978 1 30 IJEFMO C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C ZINC000022938566 563026531 /nfs/dbraw/zinc/02/65/31/563026531.db2.gz CUYUGMHVGXPLGA-SWYRRKHMSA-N 1 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4.601 1 30 IJEFMO C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938781 563026583 /nfs/dbraw/zinc/02/65/83/563026583.db2.gz YXQSLSJCYHPICP-UMTXDNHDSA-N 1 1 447.623 4.601 1 30 IJEFMO COCc1ccccc1C#CC#Cc1cc(C[NH+](C)C)sc1C(=O)C#CC#CC(C)(C)C ZINC000040972785 563114947 /nfs/dbraw/zinc/11/49/47/563114947.db2.gz LIJHHQHGEUKBRT-UHFFFAOYSA-N 1 1 441.596 4.595 1 30 IJEFMO Cc1ccc(O)cc1CC[C@H]1[C@@H]2C[C@H]3[C@H]([C@H](C)[C@@]45O[C@@H]4C[C@H](C)C[N@H+]35)[C@@]2(C)CC[C@@H]1O ZINC000095558796 563181906 /nfs/dbraw/zinc/18/19/06/563181906.db2.gz ZSZIYSIYMPMVLO-YABRITBBSA-N 1 1 425.613 4.502 1 30 IJEFMO C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938764 563026570 /nfs/dbraw/zinc/02/65/70/563026570.db2.gz XQTZSVYIDWTVDS-YZIHRLCOSA-N 1 1 449.639 4.894 1 30 IJEFMO C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938764 563026571 /nfs/dbraw/zinc/02/65/71/563026571.db2.gz 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XEJQTMGCUGLUHC-HUPBQPKPSA-N 1 1 444.689 4.997 1 30 IJEFMO [NH2+]=C(NCc1ccccc1)Nc1nc(-c2c[nH]c3ccc(Br)cc32)cs1 ZINC000027630617 563044834 /nfs/dbraw/zinc/04/48/34/563044834.db2.gz RGFAOEOUXAPQKQ-UHFFFAOYSA-N 1 1 426.343 4.790 1 30 IJEFMO O=C1CCCC2=C1C1(CCCC1)[NH+]=C(Nc1nc3ccccc3n1Cc1ccccc1)N2 ZINC000066156296 563159617 /nfs/dbraw/zinc/15/96/17/563159617.db2.gz IUBNAUVCKNMWHN-UHFFFAOYSA-N 1 1 425.536 4.776 1 30 IJEFMO COc1ccc(CC[N@@H+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1O ZINC000095617651 571795339 /nfs/dbraw/zinc/79/53/39/571795339.db2.gz OAAPYTCHFIIVON-AREMUKBSSA-N 1 1 440.584 4.790 1 30 endogenous,world IJEFMO CCC[N@@H+](CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]c(C#N)cc3c2C1 ZINC000013832105 563011358 /nfs/dbraw/zinc/01/13/58/563011358.db2.gz KVMRAZYLDHPBOZ-OAQYLSRUSA-N 1 1 448.611 4.564 1 30 IJEFMO CCCC[N@@H+](C)CC#Cc1ccc(-c2ccc3[nH]c(C)c(Br)c(=O)c3c2)cn1 ZINC000045230354 563126135 /nfs/dbraw/zinc/12/61/35/563126135.db2.gz UZXDQJAIVWFJJG-UHFFFAOYSA-N 1 1 438.369 4.744 1 30 IJEFMO C=CCN1C[C@H]2C(c3ccccc3)=CC[C@@H]1C[N@@H+]2Cc1ccc(C(=O)N(CC)CC)cc1 ZINC000029123631 563073991 /nfs/dbraw/zinc/07/39/91/563073991.db2.gz ZFAQQXRBRPIUKC-VPUSJEBWSA-N 1 1 429.608 4.697 1 30 IJEFMO C=CC[N@H+]1C[C@H]2C(c3ccccc3)=CC[C@@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1 ZINC000029123631 563073992 /nfs/dbraw/zinc/07/39/92/563073992.db2.gz ZFAQQXRBRPIUKC-VPUSJEBWSA-N 1 1 429.608 4.697 1 30 IJEFMO C=CC[N@@H+]1C[C@H]2C(c3ccccc3)=CC[C@@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1 ZINC000029123631 563073993 /nfs/dbraw/zinc/07/39/93/563073993.db2.gz ZFAQQXRBRPIUKC-VPUSJEBWSA-N 1 1 429.608 4.697 1 30 IJEFMO CC[N@H+]1CCC[C@@H](n2c(C)c(Cc3ccccc3)nc2-c2cccc(/C=C/C(=O)NO)c2)C1 ZINC000038360100 563097603 /nfs/dbraw/zinc/09/76/03/563097603.db2.gz SQQLRUQGUJKQAM-DKUDOZJNSA-N 1 1 444.579 4.625 1 30 IJEFMO C=C(C)[C@H]1CC=C(C[N@H+]2CC[C@@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)CC1 ZINC000045210829 563125335 /nfs/dbraw/zinc/12/53/35/563125335.db2.gz ZBXLGYOKYOJGEL-XUZZJYLKSA-N 1 1 446.595 4.975 1 30 IJEFMO CC(C)S(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)[N@H+]1C)c1ccccc1 ZINC000045367363 563133147 /nfs/dbraw/zinc/13/31/47/563133147.db2.gz UQYNEETUBPDCRA-CUYJMHBOSA-N 1 1 443.609 4.999 1 30 IJEFMO CSc1ccc(Oc2ccc(/C(=N/O)N[C@@H]3CC[N@@H+](Cc4ccccc4)C3)cn2)cc1 ZINC000072185301 563167987 /nfs/dbraw/zinc/16/79/87/563167987.db2.gz XWYRYBSKBKAQAO-HXUWFJFHSA-N 1 1 434.565 4.596 1 30 IJEFMO NC(=[NH2+])NC(O)=Cn1c(-c2cccc(Br)c2)ccc1-c1cccc2ccccc21 ZINC000029040135 563072027 /nfs/dbraw/zinc/07/20/27/563072027.db2.gz YNDBJDRJDHIFPV-UHFFFAOYSA-N 1 1 447.336 4.538 1 30 IJEFMO CC[N@H+]1CCC[C@@H](n2c(C)c(-c3ccccc3)nc2-c2cccc(/C=C/C(=O)NO)c2)C1 ZINC000034565782 563086379 /nfs/dbraw/zinc/08/63/79/563086379.db2.gz JUZHEHDMLFNSPC-WOOPDLCSSA-N 1 1 430.552 4.701 1 30 IJEFMO C=CC[N@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C ZINC000022034052 563025442 /nfs/dbraw/zinc/02/54/42/563025442.db2.gz LBLDMHBSVIVJPM-ISJBWFOZSA-N 1 1 435.612 4.544 1 30 in-vitro IJEFMO C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C ZINC000022034052 563025443 /nfs/dbraw/zinc/02/54/43/563025443.db2.gz LBLDMHBSVIVJPM-ISJBWFOZSA-N 1 1 435.612 4.544 1 30 in-vitro IJEFMO C=CCN1C[C@H](C)[N@@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C ZINC000022034052 563025444 /nfs/dbraw/zinc/02/54/44/563025444.db2.gz LBLDMHBSVIVJPM-ISJBWFOZSA-N 1 1 435.612 4.544 1 30 in-vitro IJEFMO C=CC[N@H+]1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C ZINC000022026807 563025473 /nfs/dbraw/zinc/02/54/73/563025473.db2.gz LBLDMHBSVIVJPM-UZINWLIJSA-N 1 1 435.612 4.544 1 30 IJEFMO C=CCN1C[C@@H](C)[N@H+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C ZINC000022026807 563025474 /nfs/dbraw/zinc/02/54/74/563025474.db2.gz LBLDMHBSVIVJPM-UZINWLIJSA-N 1 1 435.612 4.544 1 30 IJEFMO C=CCN1C[C@@H](C)[N@@H+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C ZINC000022026807 563025475 /nfs/dbraw/zinc/02/54/75/563025475.db2.gz LBLDMHBSVIVJPM-UZINWLIJSA-N 1 1 435.612 4.544 1 30 IJEFMO N#CCCN1CC[NH+](Cc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)c2)CC1 ZINC000045366041 563133045 /nfs/dbraw/zinc/13/30/45/563133045.db2.gz RUABLHPWQMXPBX-UHFFFAOYSA-N 1 1 427.577 4.990 1 30 IJEFMO CO[C@H](C[C@H](CC[N@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)C(=O)NO)c1ccc(F)cc1 ZINC000064511936 563154037 /nfs/dbraw/zinc/15/40/37/563154037.db2.gz ONYBLJQFZWDCRC-ZCVJKFOLSA-N 1 1 446.538 4.509 1 30 IJEFMO C=CC[C@@]12CC[N@@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(Br)cc3)cc12 ZINC000084687934 563175861 /nfs/dbraw/zinc/17/58/61/563175861.db2.gz KTMFZMIKCHNZLD-UNMCSNQZSA-N 1 1 442.357 4.985 1 30 IJEFMO C=CC[C@@]12CC[N@H+](C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(Br)cc3)cc12 ZINC000084687934 563175862 /nfs/dbraw/zinc/17/58/62/563175862.db2.gz KTMFZMIKCHNZLD-UNMCSNQZSA-N 1 1 442.357 4.985 1 30 IJEFMO [NH3+]CC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027083427 563039080 /nfs/dbraw/zinc/03/90/80/563039080.db2.gz MDUAIDAOLDTZBB-JETKTOLISA-N 1 1 434.754 4.966 1 30 IJEFMO 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