smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)NC2=S)cc1 ZINC000408952635 556898305 /nfs/dbraw/zinc/89/83/05/556898305.db2.gz MAQHBZFJSTZACS-CJLVFECKSA-N 1 2 444.560 3.937 40 10 IHCBLO CN(C)c1ccc([C@@H](c2nnnn2C2CCCC2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020121806 557515377 /nfs/dbraw/zinc/51/53/77/557515377.db2.gz BKFNTAVUXJMPPG-DEOSSOPVSA-N 1 2 431.588 3.766 40 10 IHCBLO COc1ccc(N2CC[NH+]([C@@H](c3nnnn3C(C)C)c3ccc4ncccc4c3)CC2)cc1 ZINC000013150752 132345924 /nfs/dbraw/zinc/34/59/24/132345924.db2.gz ZRHISPODYFWSAG-XMMPIXPASA-N 1 2 443.555 3.722 40 10 IHCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000223579842 557488350 /nfs/dbraw/zinc/48/83/50/557488350.db2.gz MVLSYIAXLLEQAD-PKTZIBPZSA-N 1 2 435.597 3.520 40 10 IHCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000223579890 557488384 /nfs/dbraw/zinc/48/83/84/557488384.db2.gz MVLSYIAXLLEQAD-XZOQPEGZSA-N 1 2 435.597 3.520 40 10 IHCBLO COc1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3Cc3ccc(N(C)C)cc3)n2)cc1 ZINC000015675693 560094938 /nfs/dbraw/zinc/09/49/38/560094938.db2.gz PGGJGXFRHLHJEP-QFIPXVFZSA-N 1 2 430.512 3.834 40 10 biogenic,in-vitro IHCBLO Cc1cccc(N2CC[NH+]([C@@H](c3nnnn3C(C)C)c3ccc(N(C)C)cc3)CC2)c1C ZINC000035289894 524560032 /nfs/dbraw/zinc/56/00/32/524560032.db2.gz MMCHXKLKJQXUDG-XMMPIXPASA-N 1 2 433.604 3.848 40 10 IHCBLO Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408741740 556215320 /nfs/dbraw/zinc/21/53/20/556215320.db2.gz RUOFQZFLHRRYGB-PXLXIMEGSA-N 1 2 444.560 3.991 40 10 IHCBLO Cc1cc(C)cc(N2C(=O)/C(=C/c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)NC2=S)c1 ZINC000408949508 556897735 /nfs/dbraw/zinc/89/77/35/556897735.db2.gz BHTTZESFMDNKJD-PXLXIMEGSA-N 1 2 444.560 3.991 40 10 IHCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000223579929 557488377 /nfs/dbraw/zinc/48/83/77/557488377.db2.gz MVLSYIAXLLEQAD-GOTSBHOMSA-N 1 2 435.597 3.520 40 10 IHCBLO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]CCc1c[nH]c2ccccc12 ZINC000019644625 557504704 /nfs/dbraw/zinc/50/47/04/557504704.db2.gz OQEUTSOWJGBVNV-JLPGSUDCSA-N 1 2 446.507 3.549 40 10 IHCBLO CN(C)c1ccc([C@H](c2nnnn2C2CCCC2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020121804 557515430 /nfs/dbraw/zinc/51/54/30/557515430.db2.gz BKFNTAVUXJMPPG-XMMPIXPASA-N 1 2 431.588 3.766 40 10 IHCBLO CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N4CCCC4)c(F)c2)C3)CC1 ZINC000072347358 556918790 /nfs/dbraw/zinc/91/87/90/556918790.db2.gz OVCIYRUNFHGGPZ-UHFFFAOYSA-N 1 2 425.552 3.716 40 10 IHCBLO CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N4CCCC4)c(F)c2)C3)CC1 ZINC000072347358 556918793 /nfs/dbraw/zinc/91/87/93/556918793.db2.gz OVCIYRUNFHGGPZ-UHFFFAOYSA-N 1 2 425.552 3.716 40 10 IHCBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1 ZINC000409018739 556920034 /nfs/dbraw/zinc/92/00/34/556920034.db2.gz TZUNNORTOIQIQO-XSFVSMFZSA-N 1 2 434.496 3.514 40 10 IHCBLO C[NH+](C)c1ccc(-n2cccc2/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000004106674 132269750 /nfs/dbraw/zinc/26/97/50/132269750.db2.gz CLKFOXJWKNDLGM-JXAWBTAJSA-N 1 2 434.496 3.514 40 10 IHCBLO COc1ccc(N2CC[NH+]([C@@H](CC(C)C)c3nnnn3Cc3cccs3)CC2)cc1 ZINC000057671610 556748530 /nfs/dbraw/zinc/74/85/30/556748530.db2.gz GDONDXBFZCUYRH-NRFANRHFSA-N 1 2 426.590 3.701 40 10 IHCBLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2ccc(N3CCOCC3)c(F)c2)nc2c1CCCN2C ZINC000019706093 556863823 /nfs/dbraw/zinc/86/38/23/556863823.db2.gz NZDRRIFKWBUZFH-HSZRJFAPSA-N 1 2 439.579 3.870 40 10 IHCBLO Cc1nc([C@H]2CCCC[N@H+]2Cc2ccc(N3CCOCC3)c(F)c2)nc2c1CCCN2C ZINC000019706093 556863826 /nfs/dbraw/zinc/86/38/26/556863826.db2.gz NZDRRIFKWBUZFH-HSZRJFAPSA-N 1 2 439.579 3.870 40 10 IHCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCO)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000223619405 557492748 /nfs/dbraw/zinc/49/27/48/557492748.db2.gz SEPVHWADLXFPTF-BJKOFHAPSA-N 1 2 449.624 3.910 40 10 IHCBLO COc1cc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)ccc1OCc1ccc(C)cc1 ZINC000013547696 556514133 /nfs/dbraw/zinc/51/41/33/556514133.db2.gz GLNAZRBTPNZOFN-JCMHNJIXSA-N 1 2 437.565 3.800 40 10 IHCBLO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)S2)CC1 ZINC000019842503 556929769 /nfs/dbraw/zinc/92/97/69/556929769.db2.gz BTLAEFIZUMRATP-JWGURIENSA-N 1 2 437.565 3.882 40 10 IHCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCO)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000223619316 557492753 /nfs/dbraw/zinc/49/27/53/557492753.db2.gz SEPVHWADLXFPTF-DNQXCXABSA-N 1 2 449.624 3.910 40 10 IHCBLO Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408739398 556210377 /nfs/dbraw/zinc/21/03/77/556210377.db2.gz BKRKNNRHXVJLDV-PXLXIMEGSA-N 1 2 428.492 3.827 40 10 IHCBLO COc1cccc(-n2c(C)cc(C[N@@H+]3CCc4c(=O)[nH]c(-c5ccccn5)nc4C3)c2C)c1 ZINC000012088784 556401790 /nfs/dbraw/zinc/40/17/90/556401790.db2.gz SKHMZVCMSJGZAA-UHFFFAOYSA-N 1 2 441.535 3.806 40 10 IHCBLO COc1cccc(-n2c(C)cc(C[N@H+]3CCc4c(=O)[nH]c(-c5ccccn5)nc4C3)c2C)c1 ZINC000012088784 556401793 /nfs/dbraw/zinc/40/17/93/556401793.db2.gz SKHMZVCMSJGZAA-UHFFFAOYSA-N 1 2 441.535 3.806 40 10 IHCBLO O=C(CCCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)NCCCn1cc[nH+]c1 ZINC000033544853 557410206 /nfs/dbraw/zinc/41/02/06/557410206.db2.gz QDKNYTZXLYEVMG-LGMDPLHJSA-N 1 2 449.001 3.724 40 10 IHCBLO CCN(CC)c1ccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1 ZINC000261362488 568733085 /nfs/dbraw/zinc/73/30/85/568733085.db2.gz DKDNXHFRMSFGSL-QFIPXVFZSA-O 1 2 436.561 3.618 40 10 IHCBLO O=C1/C(=C/c2ccc3cccc(Cl)c3n2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000054360928 568940797 /nfs/dbraw/zinc/94/07/97/568940797.db2.gz HBRWTQPMJNBQIE-LGMDPLHJSA-N 1 2 433.986 3.812 40 10 IHCBLO COc1ccc(N2CC[NH+]([C@@H](CC(C)C)c3nnnn3Cc3ccc(F)cc3)CC2)cc1 ZINC000013504734 132348332 /nfs/dbraw/zinc/34/83/32/132348332.db2.gz VKWPKXINVUUNHU-QHCPKHFHSA-N 1 2 438.551 3.779 40 10 IHCBLO COc1ccccc1-n1c(C)cc(C[N@@H+]2CCc3c(=O)[nH]c(-c4ccccn4)nc3C2)c1C ZINC000072336807 556909492 /nfs/dbraw/zinc/90/94/92/556909492.db2.gz LQOBEYVAEZWSLG-UHFFFAOYSA-N 1 2 441.535 3.806 40 10 IHCBLO COc1ccccc1-n1c(C)cc(C[N@H+]2CCc3c(=O)[nH]c(-c4ccccn4)nc3C2)c1C ZINC000072336807 556909494 /nfs/dbraw/zinc/90/94/94/556909494.db2.gz LQOBEYVAEZWSLG-UHFFFAOYSA-N 1 2 441.535 3.806 40 10 IHCBLO CNc1nc([C@H]2CCCC[N@@H+]2Cc2ccc(N3CCCC3)cc2)nc2c1CCN(C(C)=O)C2 ZINC000072376565 556955171 /nfs/dbraw/zinc/95/51/71/556955171.db2.gz LPUVZNKRTKFZRZ-XMMPIXPASA-N 1 2 448.615 3.750 40 10 IHCBLO CNc1nc([C@H]2CCCC[N@H+]2Cc2ccc(N3CCCC3)cc2)nc2c1CCN(C(C)=O)C2 ZINC000072376565 556955175 /nfs/dbraw/zinc/95/51/75/556955175.db2.gz LPUVZNKRTKFZRZ-XMMPIXPASA-N 1 2 448.615 3.750 40 10 IHCBLO COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000409100791 556955475 /nfs/dbraw/zinc/95/54/75/556955475.db2.gz WSFCLDGTBNNBHI-IYSPOMMRSA-N 1 2 427.526 3.758 40 10 IHCBLO Cc1nnc(Nc2cccc([C@H]3C[N@H+](Cc4ccc5c(c4)CCCN5C)CCO3)n2)s1 ZINC000257304240 568713176 /nfs/dbraw/zinc/71/31/76/568713176.db2.gz SKSIZPBCWDXTKC-OAQYLSRUSA-N 1 2 436.585 3.941 40 10 IHCBLO Cc1nnc(Nc2cccc([C@H]3C[N@@H+](Cc4ccc5c(c4)CCCN5C)CCO3)n2)s1 ZINC000257304240 568713177 /nfs/dbraw/zinc/71/31/77/568713177.db2.gz SKSIZPBCWDXTKC-OAQYLSRUSA-N 1 2 436.585 3.941 40 10 IHCBLO Cc1cccc(N2CC[NH+]([C@H](c3nnnn3C(C)C)c3ccc(N(C)C)cc3)CC2)c1C ZINC000035289892 524560360 /nfs/dbraw/zinc/56/03/60/524560360.db2.gz MMCHXKLKJQXUDG-DEOSSOPVSA-N 1 2 433.604 3.848 40 10 IHCBLO Cc1cccc(N2C(=O)/C(=C/c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)NC2=S)c1 ZINC000408953191 556897717 /nfs/dbraw/zinc/89/77/17/556897717.db2.gz OSUSWZUTSWWQQN-RCCKNPSSSA-N 1 2 430.533 3.683 40 10 IHCBLO COc1cc2c(cc1OC)[C@@H](c1ccc(N(C)CCO)cc1)[NH2+][C@@H](c1ccc(C)cn1)C2 ZINC000019216077 556711839 /nfs/dbraw/zinc/71/18/39/556711839.db2.gz KYOUIGDYLHWNJN-ZEQKJWHPSA-N 1 2 433.552 3.812 40 10 IHCBLO Cc1ccc(C)c(N2C(=O)/C(=C/c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)NC2=S)c1 ZINC000409234460 557025667 /nfs/dbraw/zinc/02/56/67/557025667.db2.gz WWFSLEWVEDNHET-RCCKNPSSSA-N 1 2 444.560 3.991 40 10 IHCBLO COc1ccc(N2CCCCC2)cc1C(=O)N1CCOC[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000585261991 557198097 /nfs/dbraw/zinc/19/80/97/557198097.db2.gz MECYUAFWTNMDGY-NRFANRHFSA-N 1 2 448.567 3.665 40 10 IHCBLO CC[N@H+](CCCNC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccc(C)cc1 ZINC000225733877 557770257 /nfs/dbraw/zinc/77/02/57/557770257.db2.gz JBZSWUQOTRZTQU-UHFFFAOYSA-N 1 2 434.631 3.594 40 10 IHCBLO CC[N@@H+](CCCNC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccc(C)cc1 ZINC000225733877 557770259 /nfs/dbraw/zinc/77/02/59/557770259.db2.gz JBZSWUQOTRZTQU-UHFFFAOYSA-N 1 2 434.631 3.594 40 10 IHCBLO CC(NCCSCc1[nH]c[nH+]c1C)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000009059951 556243662 /nfs/dbraw/zinc/24/36/62/556243662.db2.gz YCPSMUJBHAMYGV-QGOAFFKASA-N 1 2 426.571 3.847 40 10 IHCBLO Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)C(=O)NC1=S ZINC000408953385 556898088 /nfs/dbraw/zinc/89/80/88/556898088.db2.gz PDUSDBNHGYOILH-HMMYKYKNSA-N 1 2 430.533 3.683 40 10 IHCBLO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000101664332 557294753 /nfs/dbraw/zinc/29/47/53/557294753.db2.gz BQFPVIRGCMWTSG-HKWRFOASSA-N 1 2 428.521 3.877 40 10 IHCBLO CC(NCCc1c[nH+]c[nH]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000101664332 557294756 /nfs/dbraw/zinc/29/47/56/557294756.db2.gz BQFPVIRGCMWTSG-HKWRFOASSA-N 1 2 428.521 3.877 40 10 IHCBLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc(N(C)C)cc1 ZINC000261366119 568733904 /nfs/dbraw/zinc/73/39/04/568733904.db2.gz XLRUNUJEUAUETL-QFIPXVFZSA-O 1 2 436.561 3.618 40 10 IHCBLO COc1cc2c(cc1OC)[C@@H](c1ccc(N(C)CCO)cc1)[NH2+][C@@H](c1cccnc1OC)C2 ZINC000019586144 556823186 /nfs/dbraw/zinc/82/31/86/556823186.db2.gz MHRLHFTWXONLIG-RCZVLFRGSA-N 1 2 449.551 3.512 40 10 IHCBLO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCCSCc1[nH]c[nH+]c1C ZINC000103918661 557140324 /nfs/dbraw/zinc/14/03/24/557140324.db2.gz KKBOILBLMRGGBO-HKWRFOASSA-N 1 2 442.545 3.926 40 10 IHCBLO Cc1cccc(N2C(=O)/C(=C/c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)NC2=S)c1C ZINC000015227546 557460718 /nfs/dbraw/zinc/46/07/18/557460718.db2.gz WEWWSJWVVAJEGN-RCCKNPSSSA-N 1 2 444.560 3.991 40 10 IHCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCO)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000223619457 557492800 /nfs/dbraw/zinc/49/28/00/557492800.db2.gz SEPVHWADLXFPTF-ZEQRLZLVSA-N 1 2 449.624 3.910 40 10 IHCBLO CCc1ccccc1N1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)C(=O)NC1=S ZINC000408949997 556897860 /nfs/dbraw/zinc/89/78/60/556897860.db2.gz CYSRIMXJNGNGPS-LTGZKZEYSA-N 1 2 444.560 3.937 40 10 IHCBLO O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)NC1=[NH+]CCS1 ZINC000002701087 569417497 /nfs/dbraw/zinc/41/74/97/569417497.db2.gz VAKMWNLQLWRJRO-ACCUITESSA-N 1 2 425.626 3.729 40 10 IHCBLO CN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000013503977 132347519 /nfs/dbraw/zinc/34/75/19/132347519.db2.gz VEHIUTCVAGQHID-QFIPXVFZSA-N 1 2 437.567 3.545 40 10 IHCBLO COc1ccc(N2CC[NH+]([C@H](CC(C)C)c3nnnn3Cc3cccs3)CC2)cc1 ZINC000057671614 556748471 /nfs/dbraw/zinc/74/84/71/556748471.db2.gz GDONDXBFZCUYRH-OAQYLSRUSA-N 1 2 426.590 3.701 40 10 IHCBLO COc1ccc(N2CC[NH+]([C@H](c3nnnn3C(C)C)c3ccc4ncccc4c3)CC2)cc1 ZINC000013150751 132345961 /nfs/dbraw/zinc/34/59/61/132345961.db2.gz ZRHISPODYFWSAG-DEOSSOPVSA-N 1 2 443.555 3.722 40 10 IHCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCO)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000223619362 557492773 /nfs/dbraw/zinc/49/27/73/557492773.db2.gz SEPVHWADLXFPTF-RPWUZVMVSA-N 1 2 449.624 3.910 40 10 IHCBLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000261366118 568733847 /nfs/dbraw/zinc/73/38/47/568733847.db2.gz XLRUNUJEUAUETL-JOCHJYFZSA-O 1 2 436.561 3.618 40 10 IHCBLO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]Cc1ccc(Cl)cc1 ZINC000017095637 557486501 /nfs/dbraw/zinc/48/65/01/557486501.db2.gz DEXBXVGMJLDYML-STZFKDTASA-N 1 2 427.888 3.678 40 10 IHCBLO CN(C)c1ccc([C@H](c2nnnn2C(C)(C)C)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000013503976 132347531 /nfs/dbraw/zinc/34/75/31/132347531.db2.gz VEHIUTCVAGQHID-JOCHJYFZSA-N 1 2 437.567 3.545 40 10 IHCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000223579792 557488410 /nfs/dbraw/zinc/48/84/10/557488410.db2.gz MVLSYIAXLLEQAD-DHIUTWEWSA-N 1 2 435.597 3.520 40 10 IHCBLO Cc1cc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000009259575 556267689 /nfs/dbraw/zinc/26/76/89/556267689.db2.gz ZUYRBGHWSOJHHD-JCMHNJIXSA-N 1 2 434.540 3.955 40 10 IHCBLO COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000409100795 556955524 /nfs/dbraw/zinc/95/55/24/556955524.db2.gz WSFCLDGTBNNBHI-UZUMKDMXSA-N 1 2 427.526 3.758 40 10 IHCBLO CN(C)c1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015675740 560094820 /nfs/dbraw/zinc/09/48/20/560094820.db2.gz GHFLMNHHNOCSLV-NRFANRHFSA-N 1 2 445.483 3.734 40 10 biogenic,in-vitro IHCBLO Cc1nnc(Nc2cccc([C@@H]3C[N@H+](Cc4ccc5c(c4)CCCN5C)CCO3)n2)s1 ZINC000257304239 568713298 /nfs/dbraw/zinc/71/32/98/568713298.db2.gz SKSIZPBCWDXTKC-NRFANRHFSA-N 1 2 436.585 3.941 40 10 IHCBLO Cc1nnc(Nc2cccc([C@@H]3C[N@@H+](Cc4ccc5c(c4)CCCN5C)CCO3)n2)s1 ZINC000257304239 568713300 /nfs/dbraw/zinc/71/33/00/568713300.db2.gz SKSIZPBCWDXTKC-NRFANRHFSA-N 1 2 436.585 3.941 40 10 IHCBLO CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(C)n(-c3cc[nH+]cc3)c2C)C1=O ZINC000409229439 557015823 /nfs/dbraw/zinc/01/58/23/557015823.db2.gz OZHBKKJHHBWISD-XMHGGMMESA-N 1 2 430.464 3.554 40 10 IHCBLO CC1=NN(c2ccc(I)cc2)C(=O)C1=C[NH2+]Nc1ccc(C)cc1 ZINC000013634888 557383916 /nfs/dbraw/zinc/38/39/16/557383916.db2.gz WFOSEBHDSMFRNV-BOPFTXTBSA-N 1 2 432.265 3.823 40 10 IHCBLO COc1ccc(N2CC[NH+]([C@H](CC(C)C)c3nnnn3Cc3ccc(F)cc3)CC2)cc1 ZINC000013504735 132348388 /nfs/dbraw/zinc/34/83/88/132348388.db2.gz VKWPKXINVUUNHU-HSZRJFAPSA-N 1 2 438.551 3.779 40 10 IHCBLO Cc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)NC2=S)c(C)c1 ZINC000408955494 556899349 /nfs/dbraw/zinc/89/93/49/556899349.db2.gz XLHJYVABFBNVMF-RCCKNPSSSA-N 1 2 444.560 3.991 40 10 IHCBLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2ccc(N3CCOCC3)c(F)c2)nc2c1CCCN2C ZINC000019706092 556864031 /nfs/dbraw/zinc/86/40/31/556864031.db2.gz NZDRRIFKWBUZFH-QHCPKHFHSA-N 1 2 439.579 3.870 40 10 IHCBLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2ccc(N3CCOCC3)c(F)c2)nc2c1CCCN2C ZINC000019706092 556864037 /nfs/dbraw/zinc/86/40/37/556864037.db2.gz NZDRRIFKWBUZFH-QHCPKHFHSA-N 1 2 439.579 3.870 40 10 IHCBLO CNc1nc([C@@H]2CCCC[N@@H+]2Cc2ccc(N3CCCC3)cc2)nc2c1CCN(C(C)=O)C2 ZINC000072376564 556955030 /nfs/dbraw/zinc/95/50/30/556955030.db2.gz LPUVZNKRTKFZRZ-DEOSSOPVSA-N 1 2 448.615 3.750 40 10 IHCBLO CNc1nc([C@@H]2CCCC[N@H+]2Cc2ccc(N3CCCC3)cc2)nc2c1CCN(C(C)=O)C2 ZINC000072376564 556955032 /nfs/dbraw/zinc/95/50/32/556955032.db2.gz LPUVZNKRTKFZRZ-DEOSSOPVSA-N 1 2 448.615 3.750 40 10 IHCBLO COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NC3=[NH+]CCS3)C2=O)cc1 ZINC000008819886 556219776 /nfs/dbraw/zinc/21/97/76/556219776.db2.gz INXWSKZSRGOPBE-SSZFMOIBSA-N 1 2 449.623 3.676 40 10 IHCBLO COc1ccc([N@H+](C)CCCNC(=O)c2ccc(C)cc2I)cc1 ZINC000225031530 557680669 /nfs/dbraw/zinc/68/06/69/557680669.db2.gz GPOSKHCFUPIXFI-UHFFFAOYSA-N 1 2 438.309 3.865 40 10 IHCBLO COc1ccc([N@@H+](C)CCCNC(=O)c2ccc(C)cc2I)cc1 ZINC000225031530 557680672 /nfs/dbraw/zinc/68/06/72/557680672.db2.gz GPOSKHCFUPIXFI-UHFFFAOYSA-N 1 2 438.309 3.865 40 10 IHCBLO CC[N@H+](CCCNC(=O)c1cccc(I)c1)c1ccc(OC)cc1 ZINC000224968103 557672442 /nfs/dbraw/zinc/67/24/42/557672442.db2.gz KXFYMEMKXSMCRB-UHFFFAOYSA-N 1 2 438.309 3.946 40 10 IHCBLO CC[N@@H+](CCCNC(=O)c1cccc(I)c1)c1ccc(OC)cc1 ZINC000224968103 557672444 /nfs/dbraw/zinc/67/24/44/557672444.db2.gz KXFYMEMKXSMCRB-UHFFFAOYSA-N 1 2 438.309 3.946 40 10 IHCBLO CCN1CCc2cc(C[N@@H+]3CCO[C@H](c4cc(CCOc5ccccc5)n(C)n4)C3)ccc21 ZINC000257249189 568688142 /nfs/dbraw/zinc/68/81/42/568688142.db2.gz JHEZERMEZXNXBL-MHZLTWQESA-N 1 2 446.595 3.998 40 10 IHCBLO CCN1CCc2cc(C[N@H+]3CCO[C@H](c4cc(CCOc5ccccc5)n(C)n4)C3)ccc21 ZINC000257249189 568688143 /nfs/dbraw/zinc/68/81/43/568688143.db2.gz JHEZERMEZXNXBL-MHZLTWQESA-N 1 2 446.595 3.998 40 10 IHCBLO COc1ccc(-n2c(C)cc(C[N@@H+]3CCc4c(=O)[nH]c(-c5ccccn5)nc4C3)c2C)cc1 ZINC000072336806 556909406 /nfs/dbraw/zinc/90/94/06/556909406.db2.gz YUZMYFQLQSTXDU-UHFFFAOYSA-N 1 2 441.535 3.806 40 10 IHCBLO COc1ccc(-n2c(C)cc(C[N@H+]3CCc4c(=O)[nH]c(-c5ccccn5)nc4C3)c2C)cc1 ZINC000072336806 556909408 /nfs/dbraw/zinc/90/94/08/556909408.db2.gz YUZMYFQLQSTXDU-UHFFFAOYSA-N 1 2 441.535 3.806 40 10 IHCBLO CCN1CCc2cc(C[N@@H+]3CCO[C@@H](c4cc(CCOc5ccccc5)n(C)n4)C3)ccc21 ZINC000257249188 568688138 /nfs/dbraw/zinc/68/81/38/568688138.db2.gz JHEZERMEZXNXBL-HHHXNRCGSA-N 1 2 446.595 3.998 40 10 IHCBLO CCN1CCc2cc(C[N@H+]3CCO[C@@H](c4cc(CCOc5ccccc5)n(C)n4)C3)ccc21 ZINC000257249188 568688139 /nfs/dbraw/zinc/68/81/39/568688139.db2.gz JHEZERMEZXNXBL-HHHXNRCGSA-N 1 2 446.595 3.998 40 10 IHCBLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(Cl)cc3)c2CN1Cc1ccc(N(C)C)cc1 ZINC000012490124 523807502 /nfs/dbraw/zinc/80/75/02/523807502.db2.gz SNTLKTABKXCSED-QFIPXVFZSA-N 1 2 438.959 3.751 40 10 biogenic,in-vitro IHCBLO CCOc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1OC ZINC000009188900 556252080 /nfs/dbraw/zinc/25/20/80/556252080.db2.gz XXQCNTMLBBCOFS-JWGURIENSA-N 1 2 437.565 3.882 40 10 IHCBLO CCN(CC)c1ccc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1 ZINC000261362487 568733024 /nfs/dbraw/zinc/73/30/24/568733024.db2.gz DKDNXHFRMSFGSL-JOCHJYFZSA-O 1 2 436.561 3.618 40 10 IHCBLO Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NC3=[NH+]CCS3)C2=O)cc1 ZINC000008819801 556219820 /nfs/dbraw/zinc/21/98/20/556219820.db2.gz NNEBVVCOGYDPLQ-SSZFMOIBSA-N 1 2 433.624 3.976 40 10 IHCBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408901341 556882554 /nfs/dbraw/zinc/88/25/54/556882554.db2.gz XIGGJTOQFSYWEP-XSFVSMFZSA-N 1 2 434.883 3.863 40 10 IHCBLO COc1ccc(N2CCCCC2)cc1C(=O)N1CCOC[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000585261992 557198069 /nfs/dbraw/zinc/19/80/69/557198069.db2.gz MECYUAFWTNMDGY-OAQYLSRUSA-N 1 2 448.567 3.665 40 10 IHCBLO