smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(CN2CCC3(CC2)C[C@@H](c2ccccc2)C[N@@H+](C2CC2)C3)n1 ZINC000095358336 211222915 /nfs/dbraw/zinc/22/29/15/211222915.db2.gz HBFWAILPDSCTKU-JOCHJYFZSA-N 1 3 375.560 4.624 50 0 GJAAHO Cc1cccc(CN2CCC3(CC2)C[C@@H](c2ccccc2)C[N@H+](C2CC2)C3)n1 ZINC000095358336 211222919 /nfs/dbraw/zinc/22/29/19/211222919.db2.gz HBFWAILPDSCTKU-JOCHJYFZSA-N 1 3 375.560 4.624 50 0 GJAAHO Cc1ccc(CN(C[C@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)s1 ZINC000012477796 570821090 /nfs/dbraw/zinc/82/10/90/570821090.db2.gz ZPNCAVUIJDBOGL-OAQYLSRUSA-N 1 3 376.610 4.692 50 0 GJAAHO CN(Cc1cccc(OCC[C@H]2CCCC[NH2+]2)c1)Cc1cccc2cccnc21 ZINC000299758908 206187325 /nfs/dbraw/zinc/18/73/25/206187325.db2.gz LOVXUDZZCRLQMX-HSZRJFAPSA-N 1 3 389.543 4.778 50 0 GJAAHO Oc1cccc(CN2CCC3(CC2)C[C@@H](c2ccccc2)C[N@@H+](C2CC2)C3)c1 ZINC000095356409 571052404 /nfs/dbraw/zinc/05/24/04/571052404.db2.gz WPBHDBIFSWHHSX-JOCHJYFZSA-N 1 3 376.544 4.626 50 0 GJAAHO Oc1cccc(CN2CCC3(CC2)C[C@@H](c2ccccc2)C[N@H+](C2CC2)C3)c1 ZINC000095356409 571052407 /nfs/dbraw/zinc/05/24/07/571052407.db2.gz WPBHDBIFSWHHSX-JOCHJYFZSA-N 1 3 376.544 4.626 50 0 GJAAHO C[N@@H+](Cc1cccc2cccnc21)CC1CCN(CCc2ccccc2F)CC1 ZINC000014950893 570865826 /nfs/dbraw/zinc/86/58/26/570865826.db2.gz PXEKTHSAAQRWBC-UHFFFAOYSA-N 1 3 391.534 4.760 50 0 GJAAHO C[N@H+](Cc1cccc2cccnc21)CC1CCN(CCc2ccccc2F)CC1 ZINC000014950893 570865829 /nfs/dbraw/zinc/86/58/29/570865829.db2.gz PXEKTHSAAQRWBC-UHFFFAOYSA-N 1 3 391.534 4.760 50 0 GJAAHO CC(=O)c1cccc(CN(C[C@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)c1 ZINC000012049161 204368677 /nfs/dbraw/zinc/36/86/77/204368677.db2.gz ZJQFJWANBUBFEM-RUZDIDTESA-N 1 3 398.591 4.525 50 0 GJAAHO Cc1ccccc1-c1cccc(N2CCC([NH+]3CCC(N(C)C)CC3)CC2)c1 ZINC000063855769 136156550 /nfs/dbraw/zinc/15/65/50/136156550.db2.gz LVRGXEZTSROUAR-UHFFFAOYSA-N 1 3 377.576 4.657 50 0 GJAAHO O=C(CCN1CCCCCC1)c1ccc(C(=O)CC[NH+]2CCCCCC2)cc1 ZINC000004844095 570932613 /nfs/dbraw/zinc/93/26/13/570932613.db2.gz ZBAWPXJEJJOENA-UHFFFAOYSA-N 1 3 384.564 4.584 50 0 GJAAHO CCN1CCC([N@@H+]2CC[C@]3(C2)CCCN(Cc2ccc(C(C)C)cc2)C3)CC1 ZINC000015069780 570877012 /nfs/dbraw/zinc/87/70/12/570877012.db2.gz ARUBPFUTFQHAML-RUZDIDTESA-N 1 3 383.624 4.582 50 0 GJAAHO CCN1CCC([N@H+]2CC[C@]3(C2)CCCN(Cc2ccc(C(C)C)cc2)C3)CC1 ZINC000015069780 570877014 /nfs/dbraw/zinc/87/70/14/570877014.db2.gz ARUBPFUTFQHAML-RUZDIDTESA-N 1 3 383.624 4.582 50 0 GJAAHO C[N@@H+](Cc1c[nH]c2ccccc12)CC1CCN(CCc2cccc(F)c2)CC1 ZINC000015073476 210150646 /nfs/dbraw/zinc/15/06/46/210150646.db2.gz RJYYYSMAYFTGOS-UHFFFAOYSA-N 1 3 379.523 4.694 50 0 GJAAHO C[N@H+](Cc1c[nH]c2ccccc12)CC1CCN(CCc2cccc(F)c2)CC1 ZINC000015073476 210150650 /nfs/dbraw/zinc/15/06/50/210150650.db2.gz RJYYYSMAYFTGOS-UHFFFAOYSA-N 1 3 379.523 4.694 50 0 GJAAHO CN1CCC[C@@H]([N+]2=N[C@H](Cc3ccc(Cl)cc3)c3ccccc3C2=O)CC1 ZINC000035024250 570548735 /nfs/dbraw/zinc/54/87/35/570548735.db2.gz NOQDKYGQBYLUST-WIYYLYMNSA-N 1 3 382.915 4.727 50 0 GJAAHO CCN(Cc1ccc(COC)o1)CC1CC[NH+](CCc2ccccc2C)CC1 ZINC000012072396 570603935 /nfs/dbraw/zinc/60/39/35/570603935.db2.gz BJVYRGPZFSWPNR-UHFFFAOYSA-N 1 3 384.564 4.511 50 0 GJAAHO c1ccc(CC2CCN(Cc3cccc(OC[C@H]4CCC[NH2+]C4)c3)CC2)cc1 ZINC000299775862 206189240 /nfs/dbraw/zinc/18/92/40/206189240.db2.gz KQKCXDRIAYSHMK-DEOSSOPVSA-N 1 3 378.560 4.520 50 0 GJAAHO Oc1cccc(CN2CCC3(CC2)C[C@H](c2ccccc2)C[N@@H+](C2CC2)C3)c1 ZINC000095356410 211222522 /nfs/dbraw/zinc/22/25/22/211222522.db2.gz WPBHDBIFSWHHSX-QFIPXVFZSA-N 1 3 376.544 4.626 50 0 GJAAHO Oc1cccc(CN2CCC3(CC2)C[C@H](c2ccccc2)C[N@H+](C2CC2)C3)c1 ZINC000095356410 211222525 /nfs/dbraw/zinc/22/25/25/211222525.db2.gz WPBHDBIFSWHHSX-QFIPXVFZSA-N 1 3 376.544 4.626 50 0 GJAAHO Cc1cccc(CN2CCC3(CC2)C[C@H](c2ccccc2)C[N@@H+](C2CC2)C3)n1 ZINC000095358335 571053302 /nfs/dbraw/zinc/05/33/02/571053302.db2.gz HBFWAILPDSCTKU-QFIPXVFZSA-N 1 3 375.560 4.624 50 0 GJAAHO Cc1cccc(CN2CCC3(CC2)C[C@H](c2ccccc2)C[N@H+](C2CC2)C3)n1 ZINC000095358335 571053306 /nfs/dbraw/zinc/05/33/06/571053306.db2.gz HBFWAILPDSCTKU-QFIPXVFZSA-N 1 3 375.560 4.624 50 0 GJAAHO CN1CCC[C@H]([N+]2=N[C@H](Cc3ccc(Cl)cc3)c3ccccc3C2=O)CC1 ZINC000035024247 570548466 /nfs/dbraw/zinc/54/84/66/570548466.db2.gz NOQDKYGQBYLUST-GHTZIAJQSA-N 1 3 382.915 4.727 50 0 GJAAHO c1ccc(C[NH+]2CCC(N3CCN(Cc4cccc5ccccc54)CC3)CC2)cc1 ZINC000019889548 210304837 /nfs/dbraw/zinc/30/48/37/210304837.db2.gz JXSXUQZVIBCIDH-UHFFFAOYSA-N 1 3 399.582 4.622 50 0 GJAAHO Cc1ccc(CN(C[C@@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)s1 ZINC000012477792 570821001 /nfs/dbraw/zinc/82/10/01/570821001.db2.gz ZPNCAVUIJDBOGL-NRFANRHFSA-N 1 3 376.610 4.692 50 0 GJAAHO CC(=O)c1cccc(CN(C[C@@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)c1 ZINC000012049156 221144338 /nfs/dbraw/zinc/14/43/38/221144338.db2.gz ZJQFJWANBUBFEM-VWLOTQADSA-N 1 3 398.591 4.525 50 0 GJAAHO C[NH+](C)Cc1ccc([C@H]2CCCN2Cc2cnc(-c3cccs3)nc2)cc1 ZINC000215134698 570286076 /nfs/dbraw/zinc/28/60/76/570286076.db2.gz MRQWPEJVKALUFH-HXUWFJFHSA-N 1 3 378.545 4.604 50 0 GJAAHO C[NH+](C)C1(Cn2cc(O)c(-c3nc(-c4ccccc4)cs3)c2N)CCCCC1 ZINC000102752134 570862302 /nfs/dbraw/zinc/86/23/02/570862302.db2.gz IXVFQQXSEXZZKS-UHFFFAOYSA-N 1 3 396.560 4.637 50 0 GJAAHO C[C@H](NCC(=O)Nc1ccc(C[NH+]2CCCC2)cc1)c1cccc2ccccc21 ZINC000057406583 222032442 /nfs/dbraw/zinc/03/24/42/222032442.db2.gz XVXWCHUJWFTGFC-IBGZPJMESA-N 1 3 387.527 4.725 50 0 GJAAHO CCOC(CCN[C@@H](CCC[NH+]1CCC(C)CC1)c1ccc(F)cc1)OCC ZINC000239539187 570684021 /nfs/dbraw/zinc/68/40/21/570684021.db2.gz AVSJRISQEGYJLY-QFIPXVFZSA-N 1 3 394.575 4.758 50 0 GJAAHO CN1CCC[C@H]([N+]2=N[C@@H](Cc3ccc(Cl)cc3)c3ccccc3C2=O)CC1 ZINC000021984900 570961777 /nfs/dbraw/zinc/96/17/77/570961777.db2.gz NOQDKYGQBYLUST-RXVVDRJESA-N 1 3 382.915 4.727 50 0 GJAAHO COCC[NH+]1CCC(CN(Cc2ccncc2)Cc2ccc(C(C)C)cc2)CC1 ZINC000012196186 207286532 /nfs/dbraw/zinc/28/65/32/207286532.db2.gz FLGYPJTZWIXCJM-UHFFFAOYSA-N 1 3 395.591 4.566 50 0 GJAAHO CCN1CCC([N@@H+]2CC[C@@]3(C2)CCCN(Cc2ccc(C(C)C)cc2)C3)CC1 ZINC000015069782 221329554 /nfs/dbraw/zinc/32/95/54/221329554.db2.gz ARUBPFUTFQHAML-VWLOTQADSA-N 1 3 383.624 4.582 50 0 GJAAHO CCN1CCC([N@H+]2CC[C@@]3(C2)CCCN(Cc2ccc(C(C)C)cc2)C3)CC1 ZINC000015069782 221329557 /nfs/dbraw/zinc/32/95/57/221329557.db2.gz ARUBPFUTFQHAML-VWLOTQADSA-N 1 3 383.624 4.582 50 0 GJAAHO CN(Cc1cccc(OCC[C@@H]2CCCC[NH2+]2)c1)Cc1cccc2cccnc21 ZINC000299758910 209081700 /nfs/dbraw/zinc/08/17/00/209081700.db2.gz LOVXUDZZCRLQMX-QHCPKHFHSA-N 1 3 389.543 4.778 50 0 GJAAHO COc1ccc(CC[N@@H+](Cc2ccc(Cl)s2)CC2CCN(C)CC2)cc1 ZINC000011878584 221134608 /nfs/dbraw/zinc/13/46/08/221134608.db2.gz DYVGOUBKLCJRMF-UHFFFAOYSA-N 1 3 392.996 4.797 50 0 GJAAHO COc1ccc(CC[N@H+](Cc2ccc(Cl)s2)CC2CCN(C)CC2)cc1 ZINC000011878584 221134611 /nfs/dbraw/zinc/13/46/11/221134611.db2.gz DYVGOUBKLCJRMF-UHFFFAOYSA-N 1 3 392.996 4.797 50 0 GJAAHO Cc1noc(C)c1CCN[C@@H](CCC[NH+]1CCC(C)CC1)c1ccc(F)cc1 ZINC000225509579 570581901 /nfs/dbraw/zinc/58/19/01/570581901.db2.gz SOJZYXJPXMEQKU-QHCPKHFHSA-N 1 3 387.543 4.816 50 0 GJAAHO CCN(Cc1cccc(C(C)=O)c1)CC1CC[NH+](CCc2ccccc2C)CC1 ZINC000014950159 207033420 /nfs/dbraw/zinc/03/34/20/207033420.db2.gz SQEAKGKDDIXOTH-UHFFFAOYSA-N 1 3 392.587 4.974 50 0 GJAAHO Cc1noc(C)c1CN1CCC2(CC1)C[C@H](c1ccccc1)C[N@@H+](C1CC1)C2 ZINC000095382396 208171388 /nfs/dbraw/zinc/17/13/88/208171388.db2.gz ZQOJJFWUCJHGIB-NRFANRHFSA-N 1 3 379.548 4.526 50 0 GJAAHO Cc1noc(C)c1CN1CCC2(CC1)C[C@H](c1ccccc1)C[N@H+](C1CC1)C2 ZINC000095382396 208171394 /nfs/dbraw/zinc/17/13/94/208171394.db2.gz ZQOJJFWUCJHGIB-NRFANRHFSA-N 1 3 379.548 4.526 50 0 GJAAHO Cc1cccc(N2CCC(N3CC[C@]4(C3)CCC[N@H+](CC3CCC3)C4)CC2)c1 ZINC000011821709 206225263 /nfs/dbraw/zinc/22/52/63/206225263.db2.gz ZYAXHGNGGZDGHD-RUZDIDTESA-N 1 3 381.608 4.552 50 0 GJAAHO Cc1cccc(N2CCC(N3CC[C@]4(C3)CCC[N@@H+](CC3CCC3)C4)CC2)c1 ZINC000011821709 206225268 /nfs/dbraw/zinc/22/52/68/206225268.db2.gz ZYAXHGNGGZDGHD-RUZDIDTESA-N 1 3 381.608 4.552 50 0 GJAAHO Cc1cccc(N2CCC([N@@H+]3CC[C@]4(C3)CCCN(CC3CCC3)C4)CC2)c1 ZINC000011821709 206225270 /nfs/dbraw/zinc/22/52/70/206225270.db2.gz ZYAXHGNGGZDGHD-RUZDIDTESA-N 1 3 381.608 4.552 50 0 GJAAHO Cc1cccc(N2CCC([N@H+]3CC[C@]4(C3)CCCN(CC3CCC3)C4)CC2)c1 ZINC000011821709 206225274 /nfs/dbraw/zinc/22/52/74/206225274.db2.gz ZYAXHGNGGZDGHD-RUZDIDTESA-N 1 3 381.608 4.552 50 0 GJAAHO Cc1ccc(CN2CCC(C[N@@H+](C)Cc3ccccc3OC(F)F)CC2)o1 ZINC000011844389 221131749 /nfs/dbraw/zinc/13/17/49/221131749.db2.gz LQVLBIUHQBNZIV-UHFFFAOYSA-N 1 3 378.463 4.533 50 0 GJAAHO Cc1ccc(CN2CCC(C[N@H+](C)Cc3ccccc3OC(F)F)CC2)o1 ZINC000011844389 221131750 /nfs/dbraw/zinc/13/17/50/221131750.db2.gz LQVLBIUHQBNZIV-UHFFFAOYSA-N 1 3 378.463 4.533 50 0 GJAAHO CCOC(CCN[C@H](CCC[NH+]1CCC(C)CC1)c1ccc(F)cc1)OCC ZINC000239539186 570684046 /nfs/dbraw/zinc/68/40/46/570684046.db2.gz AVSJRISQEGYJLY-JOCHJYFZSA-N 1 3 394.575 4.758 50 0 GJAAHO CCCn1ncc(CN(CC)CC2CC[NH+](CCc3ccccc3C)CC2)c1C ZINC000012590980 570687136 /nfs/dbraw/zinc/68/71/36/570687136.db2.gz CRKZXFJXYDUYBW-UHFFFAOYSA-N 1 3 396.623 4.687 50 0 GJAAHO Cc1cccc(N2CCC(N3CC[C@@]4(C3)CCC[N@H+](CC3CCC3)C4)CC2)c1 ZINC000011821710 206226710 /nfs/dbraw/zinc/22/67/10/206226710.db2.gz ZYAXHGNGGZDGHD-VWLOTQADSA-N 1 3 381.608 4.552 50 0 GJAAHO Cc1cccc(N2CCC(N3CC[C@@]4(C3)CCC[N@@H+](CC3CCC3)C4)CC2)c1 ZINC000011821710 206226714 /nfs/dbraw/zinc/22/67/14/206226714.db2.gz ZYAXHGNGGZDGHD-VWLOTQADSA-N 1 3 381.608 4.552 50 0 GJAAHO Cc1cccc(N2CCC([N@@H+]3CC[C@@]4(C3)CCCN(CC3CCC3)C4)CC2)c1 ZINC000011821710 206226719 /nfs/dbraw/zinc/22/67/19/206226719.db2.gz ZYAXHGNGGZDGHD-VWLOTQADSA-N 1 3 381.608 4.552 50 0 GJAAHO Cc1cccc(N2CCC([N@H+]3CC[C@@]4(C3)CCCN(CC3CCC3)C4)CC2)c1 ZINC000011821710 206226720 /nfs/dbraw/zinc/22/67/20/206226720.db2.gz ZYAXHGNGGZDGHD-VWLOTQADSA-N 1 3 381.608 4.552 50 0 GJAAHO C[NH+](C)Cc1ccc([C@@H]2CCCN2Cc2cnc(-c3cccs3)nc2)cc1 ZINC000215134654 570286026 /nfs/dbraw/zinc/28/60/26/570286026.db2.gz MRQWPEJVKALUFH-FQEVSTJZSA-N 1 3 378.545 4.604 50 0 GJAAHO Cc1cc(CN(C)C[C@@H]2CCC[N@H+](CCc3ccccc3F)C2)cc(C)c1O ZINC000015063358 221327775 /nfs/dbraw/zinc/32/77/75/221327775.db2.gz PTWMSQHPLDQMKR-FQEVSTJZSA-N 1 3 384.539 4.535 50 0 GJAAHO Cc1cc(CN(C)C[C@@H]2CCC[N@@H+](CCc3ccccc3F)C2)cc(C)c1O ZINC000015063358 221327777 /nfs/dbraw/zinc/32/77/77/221327777.db2.gz PTWMSQHPLDQMKR-FQEVSTJZSA-N 1 3 384.539 4.535 50 0 GJAAHO Cc1noc(C)c1CCN[C@H](CCC[NH+]1CCC(C)CC1)c1ccc(F)cc1 ZINC000225509608 570581965 /nfs/dbraw/zinc/58/19/65/570581965.db2.gz SOJZYXJPXMEQKU-HSZRJFAPSA-N 1 3 387.543 4.816 50 0 GJAAHO Cc1noc(C)c1CN1CCC2(CC1)C[C@@H](c1ccccc1)C[N@@H+](C1CC1)C2 ZINC000095382397 571068781 /nfs/dbraw/zinc/06/87/81/571068781.db2.gz ZQOJJFWUCJHGIB-OAQYLSRUSA-N 1 3 379.548 4.526 50 0 GJAAHO Cc1noc(C)c1CN1CCC2(CC1)C[C@@H](c1ccccc1)C[N@H+](C1CC1)C2 ZINC000095382397 571068783 /nfs/dbraw/zinc/06/87/83/571068783.db2.gz ZQOJJFWUCJHGIB-OAQYLSRUSA-N 1 3 379.548 4.526 50 0 GJAAHO Cc1ccc(CN2CCC(C[N@@H+](C)Cc3ccc(OC(F)F)cc3)CC2)o1 ZINC000015075752 207047006 /nfs/dbraw/zinc/04/70/06/207047006.db2.gz YMKDUEVJNPLIOR-UHFFFAOYSA-N 1 3 378.463 4.533 50 0 GJAAHO Cc1ccc(CN2CCC(C[N@H+](C)Cc3ccc(OC(F)F)cc3)CC2)o1 ZINC000015075752 207047010 /nfs/dbraw/zinc/04/70/10/207047010.db2.gz YMKDUEVJNPLIOR-UHFFFAOYSA-N 1 3 378.463 4.533 50 0 GJAAHO c1ccc(CC2CCN(Cc3cccc(OC[C@@H]4CCC[NH2+]C4)c3)CC2)cc1 ZINC000299775867 209086136 /nfs/dbraw/zinc/08/61/36/209086136.db2.gz KQKCXDRIAYSHMK-XMMPIXPASA-N 1 3 378.560 4.520 50 0 GJAAHO Cc1noc(C)c1CN(C)CCCCCCCC[N@H+](C)Cc1c(C)noc1C ZINC000072309102 570530301 /nfs/dbraw/zinc/53/03/01/570530301.db2.gz HIQDXMIGEWUOGY-UHFFFAOYSA-N 1 3 390.572 4.801 50 0 GJAAHO Cc1noc(C)c1CN(C)CCCCCCCC[N@@H+](C)Cc1c(C)noc1C ZINC000072309102 570530303 /nfs/dbraw/zinc/53/03/03/570530303.db2.gz HIQDXMIGEWUOGY-UHFFFAOYSA-N 1 3 390.572 4.801 50 0 GJAAHO COc1ccc(CN(Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)cc1 ZINC000012436305 570662167 /nfs/dbraw/zinc/66/21/67/570662167.db2.gz FOXOTKRAXYEVQS-UHFFFAOYSA-N 1 3 393.575 4.747 50 0 GJAAHO CC1(C)CC(n2cc(O)c(-c3nc(-c4ccccc4)cs3)c2N)CC(C)(C)[NH2+]1 ZINC000102722202 570858593 /nfs/dbraw/zinc/85/85/93/570858593.db2.gz BRGKYHMLYXWVDQ-UHFFFAOYSA-N 1 3 396.560 4.681 50 0 GJAAHO CN1CCC[C@@H]([N+]2=N[C@@H](Cc3ccc(Cl)cc3)c3ccccc3C2=O)CC1 ZINC000021984899 570961475 /nfs/dbraw/zinc/96/14/75/570961475.db2.gz NOQDKYGQBYLUST-NQIIRXRSSA-N 1 3 382.915 4.727 50 0 GJAAHO CN(Cc1cccc2ncccc12)C[C@H]1CCC[N@H+](CCc2ccc(F)cc2)C1 ZINC000012711343 221220022 /nfs/dbraw/zinc/22/00/22/221220022.db2.gz NPSCQLAKVPVVNN-OAQYLSRUSA-N 1 3 391.534 4.760 50 0 GJAAHO CN(Cc1cccc2ncccc12)C[C@H]1CCC[N@@H+](CCc2ccc(F)cc2)C1 ZINC000012711343 221220024 /nfs/dbraw/zinc/22/00/24/221220024.db2.gz NPSCQLAKVPVVNN-OAQYLSRUSA-N 1 3 391.534 4.760 50 0 GJAAHO