smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc([C@@H]2CCC[N@H+](Cc3ccc(N4CCCC4)c(F)c3)C2)nc(-c2ccncc2)[nH]1 ZINC000072392967 556964397 /nfs/dbraw/zinc/96/43/97/556964397.db2.gz DRZCDSWEPSHKGF-HXUWFJFHSA-N 1 1 433.531 3.951 40 10 IHCBMO Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000409149008 556974098 /nfs/dbraw/zinc/97/40/98/556974098.db2.gz VSDBRPAEUDITBY-DEDYPNTBSA-N 1 1 430.533 3.937 40 10 IHCBMO Cc1cc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H](C)O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013991893 568905269 /nfs/dbraw/zinc/90/52/69/568905269.db2.gz NDMKQFWKGWBWSS-QGZVFWFLSA-N 1 1 436.508 3.935 40 10 IHCBMO CCN(CC)c1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4CCC(C)CC4)nc3C2)c(O)c1 ZINC000072347188 556918322 /nfs/dbraw/zinc/91/83/22/556918322.db2.gz DOOIACHGJBGUST-UHFFFAOYSA-N 1 1 425.577 3.529 40 10 IHCBMO Cc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000409245265 557027028 /nfs/dbraw/zinc/02/70/28/557027028.db2.gz PZYGNJIPOXKCLN-DEDYPNTBSA-N 1 1 430.533 3.937 40 10 IHCBMO CCC(C)(C)n1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022928776 557271908 /nfs/dbraw/zinc/27/19/08/557271908.db2.gz BDFWWSJFTGVBBY-XMMPIXPASA-N 1 1 447.631 3.791 40 10 IHCBMO O=C(NCc1ccc(N2CCOCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000225582178 557746733 /nfs/dbraw/zinc/74/67/33/557746733.db2.gz DQYZTINUYQZUQO-UHFFFAOYSA-N 1 1 445.966 3.844 40 10 IHCBMO CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CC[N@H+](Cc1ccc(N3CCCC3)cc1C)C2 ZINC000019707319 556866610 /nfs/dbraw/zinc/86/66/10/556866610.db2.gz YTLPYNSBZMMANY-DEOSSOPVSA-N 1 1 448.615 3.669 40 10 IHCBMO CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CC[N@@H+](Cc1ccc(N3CCCC3)cc1C)C2 ZINC000019707319 556866613 /nfs/dbraw/zinc/86/66/13/556866613.db2.gz YTLPYNSBZMMANY-DEOSSOPVSA-N 1 1 448.615 3.669 40 10 IHCBMO CC(C)CCn1nnnc1[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022929817 557274256 /nfs/dbraw/zinc/27/42/56/557274256.db2.gz DSNNCGPOXOTQTC-VWLOTQADSA-N 1 1 447.631 3.692 40 10 IHCBMO Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)N3CC[NH+](C)CC3)C2=O)cc1 ZINC000008819795 556219768 /nfs/dbraw/zinc/21/97/68/556219768.db2.gz GNCXZMCSQMUKEH-MNDPQUGUSA-N 1 1 431.627 3.531 40 10 IHCBMO CNc1nc([C@@H]2CCCC[N@@H+]2Cc2ccc3c(c2)CCCN3C)nc2c1CCN(C(C)=O)C2 ZINC000072376566 556955145 /nfs/dbraw/zinc/95/51/45/556955145.db2.gz DCSYYPUIAIZPOE-DEOSSOPVSA-N 1 1 448.615 3.533 40 10 IHCBMO CNc1nc([C@@H]2CCCC[N@H+]2Cc2ccc3c(c2)CCCN3C)nc2c1CCN(C(C)=O)C2 ZINC000072376566 556955147 /nfs/dbraw/zinc/95/51/47/556955147.db2.gz DCSYYPUIAIZPOE-DEOSSOPVSA-N 1 1 448.615 3.533 40 10 IHCBMO COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@@H+](Cc4ccc(Cl)cc4)C3)CC2)cc1 ZINC000028220949 556446307 /nfs/dbraw/zinc/44/63/07/556446307.db2.gz FXKAXPMKBMEQHU-FQEVSTJZSA-N 1 1 427.976 3.909 40 10 IHCBMO COc1ccccc1-n1c(C)cc(C[N@H+](CCN2CCOCC2)Cc2cccnc2)c1C ZINC000019567588 556807922 /nfs/dbraw/zinc/80/79/22/556807922.db2.gz FMVZRYGNPCBPQS-UHFFFAOYSA-N 1 1 434.584 3.832 40 10 IHCBMO COc1ccccc1-n1c(C)cc(C[N@@H+](CCN2CCOCC2)Cc2cccnc2)c1C ZINC000019567588 556807927 /nfs/dbraw/zinc/80/79/27/556807927.db2.gz FMVZRYGNPCBPQS-UHFFFAOYSA-N 1 1 434.584 3.832 40 10 IHCBMO CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CC[N@H+](Cc1ccc(N3CCCC3)cc1C)C2 ZINC000019707320 556866808 /nfs/dbraw/zinc/86/68/08/556866808.db2.gz YTLPYNSBZMMANY-XMMPIXPASA-N 1 1 448.615 3.669 40 10 IHCBMO CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CC[N@@H+](Cc1ccc(N3CCCC3)cc1C)C2 ZINC000019707320 556866809 /nfs/dbraw/zinc/86/68/09/556866809.db2.gz YTLPYNSBZMMANY-XMMPIXPASA-N 1 1 448.615 3.669 40 10 IHCBMO Cc1cccnc1[C@H](O)c1cccc(F)c1N1CC[NH+](Cc2ccc(N(C)C)cc2)CC1 ZINC000072340675 556912555 /nfs/dbraw/zinc/91/25/55/556912555.db2.gz BEGWUEFEJXJLMO-AREMUKBSSA-N 1 1 434.559 3.999 40 10 IHCBMO Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000409254191 557034093 /nfs/dbraw/zinc/03/40/93/557034093.db2.gz VUSKMKJTSOCGAD-SFQUDFHCSA-N 1 1 436.924 3.974 40 10 IHCBMO COc1ccc(-c2cccc([C@H]3C[N@H+](Cc4ccc(N(C)CCO)cc4)CCO3)n2)cc1 ZINC000257241252 568684237 /nfs/dbraw/zinc/68/42/37/568684237.db2.gz HXIGWXFNDBTHOC-AREMUKBSSA-N 1 1 433.552 3.759 40 10 IHCBMO COc1ccc(-c2cccc([C@H]3C[N@@H+](Cc4ccc(N(C)CCO)cc4)CCO3)n2)cc1 ZINC000257241252 568684240 /nfs/dbraw/zinc/68/42/40/568684240.db2.gz HXIGWXFNDBTHOC-AREMUKBSSA-N 1 1 433.552 3.759 40 10 IHCBMO Cc1ccccc1Cc1cccc([C@H]2C[N@H+](Cc3ccc(N(C)CCO)cc3)CCO2)n1 ZINC000257294489 568708615 /nfs/dbraw/zinc/70/86/15/568708615.db2.gz QUKGGBQJEVKTKX-HHHXNRCGSA-N 1 1 431.580 3.983 40 10 IHCBMO Cc1ccccc1Cc1cccc([C@H]2C[N@@H+](Cc3ccc(N(C)CCO)cc3)CCO2)n1 ZINC000257294489 568708618 /nfs/dbraw/zinc/70/86/18/568708618.db2.gz QUKGGBQJEVKTKX-HHHXNRCGSA-N 1 1 431.580 3.983 40 10 IHCBMO Cc1nc([C@H]2CCC[N@@H+](Cc3ccc(N4CCCCC4)cc3F)C2)ncc1C(=O)N(C)C ZINC000019763654 569238106 /nfs/dbraw/zinc/23/81/06/569238106.db2.gz KTIQHBQPONKLDN-FQEVSTJZSA-N 1 1 439.579 3.996 40 10 IHCBMO O=c1cc([C@H]2CCC[N@H+](Cc3ccc(N4CCCC4)c(F)c3)C2)nc(-c2cccnc2)[nH]1 ZINC000072393125 556964244 /nfs/dbraw/zinc/96/42/44/556964244.db2.gz QGQSBHNRDWZORF-FQEVSTJZSA-N 1 1 433.531 3.951 40 10 IHCBMO CC(C)CCn1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022929819 557274277 /nfs/dbraw/zinc/27/42/77/557274277.db2.gz DSNNCGPOXOTQTC-RUZDIDTESA-N 1 1 447.631 3.692 40 10 IHCBMO O=C(NCc1ccc(N2CCOCC2)cc1)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000044910784 556680590 /nfs/dbraw/zinc/68/05/90/556680590.db2.gz RFDUEBWUEJCPFG-NRFANRHFSA-N 1 1 427.976 3.705 40 10 IHCBMO O=C(NCc1ccc(N2CCOCC2)cc1)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000044910787 556680696 /nfs/dbraw/zinc/68/06/96/556680696.db2.gz RFDUEBWUEJCPFG-OAQYLSRUSA-N 1 1 427.976 3.705 40 10 IHCBMO CCN1CCCc2cc(C[N@@H+]3CCc4c(nc([C@H]5CCCN5C(C)=O)nc4NC)C3)ccc21 ZINC000247910364 569206544 /nfs/dbraw/zinc/20/65/44/569206544.db2.gz DHXLOFURPSXLTA-XMMPIXPASA-N 1 1 448.615 3.533 40 10 IHCBMO CCN1CCCc2cc(C[N@H+]3CCc4c(nc([C@H]5CCCN5C(C)=O)nc4NC)C3)ccc21 ZINC000247910364 569206546 /nfs/dbraw/zinc/20/65/46/569206546.db2.gz DHXLOFURPSXLTA-XMMPIXPASA-N 1 1 448.615 3.533 40 10 IHCBMO CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(N2CC[NH+](C)CC2)o1 ZINC000409042947 556929786 /nfs/dbraw/zinc/92/97/86/556929786.db2.gz LTVYSEOLRBTBLG-FMIVXFBMSA-N 1 1 440.372 3.533 40 10 IHCBMO CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc[nH+]cc4)c3C)C(=O)NC2=S)cc1 ZINC000409385773 557093356 /nfs/dbraw/zinc/09/33/56/557093356.db2.gz IUJCCYPWHNMRDG-KGENOOAVSA-N 1 1 430.533 3.883 40 10 IHCBMO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@@H+](Cc4ccccc4O)C[C@H]2N(C)C3=O)c1 ZINC000514290276 556626526 /nfs/dbraw/zinc/62/65/26/556626526.db2.gz WZZHFPNXPJLZJT-RDGATRHJSA-N 1 1 430.504 3.785 40 10 biogenic,in-vitro IHCBMO CCN1CCCc2cc(C[N@@H+]3CCc4c(nc([C@@H]5CCCN5C(C)=O)nc4NC)C3)ccc21 ZINC000019707330 556866795 /nfs/dbraw/zinc/86/67/95/556866795.db2.gz DHXLOFURPSXLTA-DEOSSOPVSA-N 1 1 448.615 3.533 40 10 IHCBMO CCN1CCCc2cc(C[N@H+]3CCc4c(nc([C@@H]5CCCN5C(C)=O)nc4NC)C3)ccc21 ZINC000019707330 556866797 /nfs/dbraw/zinc/86/67/97/556866797.db2.gz DHXLOFURPSXLTA-DEOSSOPVSA-N 1 1 448.615 3.533 40 10 IHCBMO O=C1/C(=C\c2ccc(I)cc2)SC(=S)N1C[NH+]1CCCCC1 ZINC000059422891 557823463 /nfs/dbraw/zinc/82/34/63/557823463.db2.gz DNDQUGPVEUESKA-GXDHUFHOSA-N 1 1 444.363 3.936 40 10 IHCBMO COc1ccc(N2CCC[N@@H+](CC3CCN(C(=O)c4sc(C)nc4C)CC3)CC2)cc1 ZINC000072338551 524406916 /nfs/dbraw/zinc/40/69/16/524406916.db2.gz HIDGDTYSLONBMN-UHFFFAOYSA-N 1 1 442.629 3.833 40 10 IHCBMO Cc1cc(C[N@@H+]2CCc3c(=O)[nH]c(-c4ccncc4)nc3C2)c(C)n1-c1ccccc1F ZINC000012222962 524710507 /nfs/dbraw/zinc/71/05/07/524710507.db2.gz OJRIFKQZWGHMIF-UHFFFAOYSA-N 1 1 429.499 3.937 40 10 IHCBMO Cc1cc(C[N@H+]2CCc3c(=O)[nH]c(-c4ccncc4)nc3C2)c(C)n1-c1ccccc1F ZINC000012222962 524710517 /nfs/dbraw/zinc/71/05/17/524710517.db2.gz OJRIFKQZWGHMIF-UHFFFAOYSA-N 1 1 429.499 3.937 40 10 IHCBMO CN1CCCc2cc(C[N@@H+]3CCO[C@H](c4cccc(-c5cccc(C(N)=O)c5)n4)C3)ccc21 ZINC000257309456 568715142 /nfs/dbraw/zinc/71/51/42/568715142.db2.gz UBAAGVDAABAORA-SANMLTNESA-N 1 1 442.563 3.803 40 10 IHCBMO CN1CCCc2cc(C[N@H+]3CCO[C@H](c4cccc(-c5cccc(C(N)=O)c5)n4)C3)ccc21 ZINC000257309456 568715146 /nfs/dbraw/zinc/71/51/46/568715146.db2.gz UBAAGVDAABAORA-SANMLTNESA-N 1 1 442.563 3.803 40 10 IHCBMO CCC(C)(C)n1nnnc1[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022928774 557271962 /nfs/dbraw/zinc/27/19/62/557271962.db2.gz BDFWWSJFTGVBBY-DEOSSOPVSA-N 1 1 447.631 3.791 40 10 IHCBMO CN1CCN(c2ccc(CNC(=O)[C@@H]3CCC[N@H+](Cc4ccccc4Cl)C3)cc2)CC1 ZINC000222597882 557358936 /nfs/dbraw/zinc/35/89/36/557358936.db2.gz DQDOTKJCRFNYSP-JOCHJYFZSA-N 1 1 441.019 3.620 40 10 IHCBMO CN1CCN(c2ccc(CNC(=O)[C@@H]3CCC[N@@H+](Cc4ccccc4Cl)C3)cc2)CC1 ZINC000222597882 557358940 /nfs/dbraw/zinc/35/89/40/557358940.db2.gz DQDOTKJCRFNYSP-JOCHJYFZSA-N 1 1 441.019 3.620 40 10 IHCBMO CNc1cc(C[N@H+](C)Cc2ccc(N3CCCC3)c(F)c2)nc([C@@H]2CCCN2C(C)=O)n1 ZINC000019759927 569237530 /nfs/dbraw/zinc/23/75/30/569237530.db2.gz SVBVRZHJMUTJTI-QFIPXVFZSA-N 1 1 440.567 3.573 40 10 IHCBMO CNc1cc(C[N@@H+](C)Cc2ccc(N3CCCC3)c(F)c2)nc([C@@H]2CCCN2C(C)=O)n1 ZINC000019759927 569237532 /nfs/dbraw/zinc/23/75/32/569237532.db2.gz SVBVRZHJMUTJTI-QFIPXVFZSA-N 1 1 440.567 3.573 40 10 IHCBMO Cc1nc([C@@H]2CCC[N@@H+](Cc3ccc(N4CCCCC4)cc3F)C2)ncc1C(=O)N(C)C ZINC000019763652 569238089 /nfs/dbraw/zinc/23/80/89/569238089.db2.gz KTIQHBQPONKLDN-HXUWFJFHSA-N 1 1 439.579 3.996 40 10 IHCBMO O=c1cc([C@H]2CCC[N@H+](Cc3ccc(N4CCCC4)c(F)c3)C2)nc(-c2ccncc2)[nH]1 ZINC000072392966 556964511 /nfs/dbraw/zinc/96/45/11/556964511.db2.gz DRZCDSWEPSHKGF-FQEVSTJZSA-N 1 1 433.531 3.951 40 10 IHCBMO Cc1cc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H](C)O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013991896 568905073 /nfs/dbraw/zinc/90/50/73/568905073.db2.gz NDMKQFWKGWBWSS-KRWDZBQOSA-N 1 1 436.508 3.935 40 10 IHCBMO COc1ccc(C[N@H+](Cc2ccc(N3CCOCC3)cc2)C[C@H]2CCCO2)cc1OC ZINC000013994140 132355778 /nfs/dbraw/zinc/35/57/78/132355778.db2.gz KGTZTTXYLNMEHF-HSZRJFAPSA-N 1 1 426.557 3.722 40 10 IHCBMO CNc1nc([C@@H]2CCC[N@@H+]2Cc2ccc(N3CCCC3)c(C)c2)nc2c1CCN(C(C)=O)C2 ZINC000019707456 556867244 /nfs/dbraw/zinc/86/72/44/556867244.db2.gz NYFSKGILRJIVNC-DEOSSOPVSA-N 1 1 448.615 3.669 40 10 IHCBMO CNc1nc([C@@H]2CCC[N@H+]2Cc2ccc(N3CCCC3)c(C)c2)nc2c1CCN(C(C)=O)C2 ZINC000019707456 556867246 /nfs/dbraw/zinc/86/72/46/556867246.db2.gz NYFSKGILRJIVNC-DEOSSOPVSA-N 1 1 448.615 3.669 40 10 IHCBMO COc1ccc(C[N@H+](Cc2ccc(N3CCOCC3)cc2)C[C@@H]2CCCO2)cc1OC ZINC000013994137 132355827 /nfs/dbraw/zinc/35/58/27/132355827.db2.gz KGTZTTXYLNMEHF-QHCPKHFHSA-N 1 1 426.557 3.722 40 10 IHCBMO CCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)c(C[NH+]5CCOCC5)c4)OCC[C@@]31C2 ZINC000257327627 568723199 /nfs/dbraw/zinc/72/31/99/568723199.db2.gz XCCVSQDXVWUFRG-FKDXMPTGSA-N 1 1 442.600 3.633 40 10 IHCBMO COc1ccc(N2CCC[N@@H+](CC3CCN(C(=O)c4cc(C5CC5)on4)CC3)CC2)cc1 ZINC000072338563 524406623 /nfs/dbraw/zinc/40/66/23/524406623.db2.gz LSZJFYAHFAREDV-UHFFFAOYSA-N 1 1 438.572 3.625 40 10 IHCBMO O=C(c1ccco1)c1coc2ccc(O)c(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c12 ZINC000218078354 557176495 /nfs/dbraw/zinc/17/64/95/557176495.db2.gz RPYTXNJABMZOIK-JKSUJKDBSA-N 1 1 430.460 3.743 40 10 IHCBMO O=C(c1ccco1)c1coc2ccc(O)c(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c12 ZINC000218078354 557176498 /nfs/dbraw/zinc/17/64/98/557176498.db2.gz RPYTXNJABMZOIK-JKSUJKDBSA-N 1 1 430.460 3.743 40 10 IHCBMO Cc1cc(=O)n2c(n1)NC(N1CCC(Cc3ccccc3)CC1)=[NH+][C@@H]2c1ccccc1O ZINC000104280030 557324049 /nfs/dbraw/zinc/32/40/49/557324049.db2.gz UBSLMWUFRAWLHW-QHCPKHFHSA-N 1 1 429.524 3.540 40 10 IHCBMO CCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)c(C[NH+]5CCOCC5)c4)OCC[C@]13C2 ZINC000257327628 568723257 /nfs/dbraw/zinc/72/32/57/568723257.db2.gz XCCVSQDXVWUFRG-SYTWWSQSSA-N 1 1 442.600 3.633 40 10 IHCBMO CNc1cc(C[N@H+](C)Cc2ccc(N3CCCC3)c(F)c2)nc([C@H]2CCCN2C(C)=O)n1 ZINC000019759929 569237542 /nfs/dbraw/zinc/23/75/42/569237542.db2.gz SVBVRZHJMUTJTI-JOCHJYFZSA-N 1 1 440.567 3.573 40 10 IHCBMO CNc1cc(C[N@@H+](C)Cc2ccc(N3CCCC3)c(F)c2)nc([C@H]2CCCN2C(C)=O)n1 ZINC000019759929 569237544 /nfs/dbraw/zinc/23/75/44/569237544.db2.gz SVBVRZHJMUTJTI-JOCHJYFZSA-N 1 1 440.567 3.573 40 10 IHCBMO CN(C)c1ccc([C@H](c2nnnn2C2CCCC2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022928622 557271841 /nfs/dbraw/zinc/27/18/41/557271841.db2.gz SREUMNPXEXMSSB-RUZDIDTESA-N 1 1 445.615 3.761 40 10 IHCBMO COc1ccc(-c2cccc([C@@H]3C[N@H+](Cc4ccc(N(C)CCO)cc4)CCO3)n2)cc1 ZINC000257241253 568684400 /nfs/dbraw/zinc/68/44/00/568684400.db2.gz HXIGWXFNDBTHOC-SANMLTNESA-N 1 1 433.552 3.759 40 10 IHCBMO COc1ccc(-c2cccc([C@@H]3C[N@@H+](Cc4ccc(N(C)CCO)cc4)CCO3)n2)cc1 ZINC000257241253 568684401 /nfs/dbraw/zinc/68/44/01/568684401.db2.gz HXIGWXFNDBTHOC-SANMLTNESA-N 1 1 433.552 3.759 40 10 IHCBMO Cc1cccnc1[C@@H](O)c1cccc(F)c1N1CC[NH+](Cc2ccc(N(C)C)cc2)CC1 ZINC000072340676 556912580 /nfs/dbraw/zinc/91/25/80/556912580.db2.gz BEGWUEFEJXJLMO-SANMLTNESA-N 1 1 434.559 3.999 40 10 IHCBMO Cc1nc2cc([C@H]3CCC[N@H+]3Cc3ccccc3O)nn2c(C)c1CCC(=O)N1CCCC1 ZINC000257270425 568697713 /nfs/dbraw/zinc/69/77/13/568697713.db2.gz MUDYRNKPEGFXRY-HSZRJFAPSA-N 1 1 447.583 3.944 40 10 IHCBMO Cc1ccccc1Cc1cccc([C@@H]2C[N@H+](Cc3ccc(N(C)CCO)cc3)CCO2)n1 ZINC000257294490 568708780 /nfs/dbraw/zinc/70/87/80/568708780.db2.gz QUKGGBQJEVKTKX-MHZLTWQESA-N 1 1 431.580 3.983 40 10 IHCBMO Cc1ccccc1Cc1cccc([C@@H]2C[N@@H+](Cc3ccc(N(C)CCO)cc3)CCO2)n1 ZINC000257294490 568708783 /nfs/dbraw/zinc/70/87/83/568708783.db2.gz QUKGGBQJEVKTKX-MHZLTWQESA-N 1 1 431.580 3.983 40 10 IHCBMO COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@@H+](Cc4ccc(Cl)cc4)C3)CC2)cc1 ZINC000028220944 556446284 /nfs/dbraw/zinc/44/62/84/556446284.db2.gz FXKAXPMKBMEQHU-HXUWFJFHSA-N 1 1 427.976 3.909 40 10 IHCBMO COc1cc2c(cc1OC)[C@H](c1ccc(N(C)CCO)cc1)[NH2+][C@H](c1ncccc1C)C2 ZINC000019237834 556722864 /nfs/dbraw/zinc/72/28/64/556722864.db2.gz ZFTXBYFUQKFSJQ-NVQXNPDNSA-N 1 1 433.552 3.812 40 10 IHCBMO COc1cc(C[N@H+]2C[C@@H](c3ccccn3)[C@]3(C2)CCCCC(=O)N3)ccc1N1CCCC1 ZINC000019549992 556794979 /nfs/dbraw/zinc/79/49/79/556794979.db2.gz QBFMZIXUILJHMI-HFZDXXHNSA-N 1 1 434.584 3.719 40 10 IHCBMO Cc1nc2cc([C@@H]3CCC[N@H+]3Cc3ccccc3O)nn2c(C)c1CCC(=O)N1CCCC1 ZINC000257270426 568697670 /nfs/dbraw/zinc/69/76/70/568697670.db2.gz MUDYRNKPEGFXRY-QHCPKHFHSA-N 1 1 447.583 3.944 40 10 IHCBMO COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@@H+](Cc4ccccc4Cl)C3)CC2)cc1 ZINC000038851120 556624705 /nfs/dbraw/zinc/62/47/05/556624705.db2.gz QYOGIMZRKKAWKV-FQEVSTJZSA-N 1 1 427.976 3.909 40 10 IHCBMO CNc1nc([C@H]2CCCC[N@@H+]2Cc2ccc3c(c2)CCCN3C)nc2c1CCN(C(C)=O)C2 ZINC000072376567 556955074 /nfs/dbraw/zinc/95/50/74/556955074.db2.gz DCSYYPUIAIZPOE-XMMPIXPASA-N 1 1 448.615 3.533 40 10 IHCBMO CNc1nc([C@H]2CCCC[N@H+]2Cc2ccc3c(c2)CCCN3C)nc2c1CCN(C(C)=O)C2 ZINC000072376567 556955076 /nfs/dbraw/zinc/95/50/76/556955076.db2.gz DCSYYPUIAIZPOE-XMMPIXPASA-N 1 1 448.615 3.533 40 10 IHCBMO CN(C)c1ccc([C@@H](c2nnnn2C2CCCC2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022928625 557271969 /nfs/dbraw/zinc/27/19/69/557271969.db2.gz SREUMNPXEXMSSB-VWLOTQADSA-N 1 1 445.615 3.761 40 10 IHCBMO CN1CCN(c2ccc(CNC(=O)[C@H]3CCC[N@H+](Cc4ccccc4Cl)C3)cc2)CC1 ZINC000222597940 557358814 /nfs/dbraw/zinc/35/88/14/557358814.db2.gz DQDOTKJCRFNYSP-QFIPXVFZSA-N 1 1 441.019 3.620 40 10 IHCBMO CN1CCN(c2ccc(CNC(=O)[C@H]3CCC[N@@H+](Cc4ccccc4Cl)C3)cc2)CC1 ZINC000222597940 557358819 /nfs/dbraw/zinc/35/88/19/557358819.db2.gz DQDOTKJCRFNYSP-QFIPXVFZSA-N 1 1 441.019 3.620 40 10 IHCBMO CCN(CC)CCOc1cccc2c1C(=O)c1cccc(OCC[NH+](CC)CC)c1C2=O ZINC000004783304 562943559 /nfs/dbraw/zinc/94/35/59/562943559.db2.gz ZCLYIIJGHJKZQS-UHFFFAOYSA-N 1 1 438.568 3.903 40 10 IHCBMO COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@@H+](Cc4ccccc4Cl)C3)CC2)cc1 ZINC000038851117 556624729 /nfs/dbraw/zinc/62/47/29/556624729.db2.gz QYOGIMZRKKAWKV-HXUWFJFHSA-N 1 1 427.976 3.909 40 10 IHCBMO CCN(CC)c1ccc(C[N@@H+]2CCc3c(nc(N4CCC[C@H](C)C4)[nH]c3=O)C2)c(OC)c1 ZINC000072347343 556918778 /nfs/dbraw/zinc/91/87/78/556918778.db2.gz XPKMSUOVMOLGHA-SFHVURJKSA-N 1 1 439.604 3.832 40 10 IHCBMO CCN(CC)c1ccc(C[N@H+]2CCc3c(nc(N4CCC[C@H](C)C4)[nH]c3=O)C2)c(OC)c1 ZINC000072347343 556918780 /nfs/dbraw/zinc/91/87/80/556918780.db2.gz XPKMSUOVMOLGHA-SFHVURJKSA-N 1 1 439.604 3.832 40 10 IHCBMO CNc1nc([C@H]2CCC[N@@H+]2Cc2ccc(N3CCCC3)c(C)c2)nc2c1CCN(C(C)=O)C2 ZINC000019707458 556867131 /nfs/dbraw/zinc/86/71/31/556867131.db2.gz NYFSKGILRJIVNC-XMMPIXPASA-N 1 1 448.615 3.669 40 10 IHCBMO CNc1nc([C@H]2CCC[N@H+]2Cc2ccc(N3CCCC3)c(C)c2)nc2c1CCN(C(C)=O)C2 ZINC000019707458 556867133 /nfs/dbraw/zinc/86/71/33/556867133.db2.gz NYFSKGILRJIVNC-XMMPIXPASA-N 1 1 448.615 3.669 40 10 IHCBMO CN1CCCc2cc(C[N@@H+]3CCO[C@@H](c4cccc(-c5cccc(C(N)=O)c5)n4)C3)ccc21 ZINC000257309455 568715190 /nfs/dbraw/zinc/71/51/90/568715190.db2.gz UBAAGVDAABAORA-AREMUKBSSA-N 1 1 442.563 3.803 40 10 IHCBMO CN1CCCc2cc(C[N@H+]3CCO[C@@H](c4cccc(-c5cccc(C(N)=O)c5)n4)C3)ccc21 ZINC000257309455 568715192 /nfs/dbraw/zinc/71/51/92/568715192.db2.gz UBAAGVDAABAORA-AREMUKBSSA-N 1 1 442.563 3.803 40 10 IHCBMO COc1ccc(-n2c(C)cc(C[N@H+](CCN3CCOCC3)Cc3cccnc3)c2C)cc1 ZINC000019567534 556807521 /nfs/dbraw/zinc/80/75/21/556807521.db2.gz VNNXHZPKZNDDDS-UHFFFAOYSA-N 1 1 434.584 3.832 40 10 IHCBMO COc1ccc(-n2c(C)cc(C[N@@H+](CCN3CCOCC3)Cc3cccnc3)c2C)cc1 ZINC000019567534 556807523 /nfs/dbraw/zinc/80/75/23/556807523.db2.gz VNNXHZPKZNDDDS-UHFFFAOYSA-N 1 1 434.584 3.832 40 10 IHCBMO O=c1cc([C@@H]2CCC[N@H+](Cc3ccc(N4CCCC4)c(F)c3)C2)nc(-c2cccnc2)[nH]1 ZINC000072393124 556964330 /nfs/dbraw/zinc/96/43/30/556964330.db2.gz QGQSBHNRDWZORF-HXUWFJFHSA-N 1 1 433.531 3.951 40 10 IHCBMO Cc1cc(=O)n2c(n1)NC(N1CCC(Cc3ccccc3)CC1)=[NH+][C@H]2c1ccccc1O ZINC000104280033 557324019 /nfs/dbraw/zinc/32/40/19/557324019.db2.gz UBSLMWUFRAWLHW-HSZRJFAPSA-N 1 1 429.524 3.540 40 10 IHCBMO