smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)C(=Cc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)C(=O)N(C)C1=O ZINC000004426531 557554557 /nfs/dbraw/zinc/55/45/57/557554557.db2.gz JVEKZMSWGZQYGH-UHFFFAOYSA-N 0 0 410.386 0.554 40 10 HCCBRN O=C1c2n[n+]([O-])n(CCCN3CCN(c4ccccn4)CC3)c2C(=O)c2ccccc21 ZINC000004744341 132287083 /nfs/dbraw/zinc/28/70/83/132287083.db2.gz CNLPWXRRBOOKRW-UHFFFAOYSA-N 0 0 418.457 0.899 40 10 HCCBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O ZINC000005208369 560538659 /nfs/dbraw/zinc/53/86/59/560538659.db2.gz IBZGBXXTIGCACK-CWKPULSASA-N 0 0 414.366 0.154 40 10 in-man HCCBRN NS(=O)(=O)c1ccc(NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000016428572 558790972 /nfs/dbraw/zinc/79/09/72/558790972.db2.gz DBLRBOXRIWDMIW-UHFFFAOYSA-N 0 0 401.495 0.295 40 10 HCCBRN Cc1ccnc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=O)[nH]c3=O)cc2)n1 ZINC000018098358 558831130 /nfs/dbraw/zinc/83/11/30/558831130.db2.gz WBCQMIOWOGTBRI-QURGRASLSA-N 0 0 402.396 0.960 40 10 HCCBRN Cc1cccc2c(O)c(C=C3C(=O)N[C@@H](NN)N(c4ccccc4)C3=O)c(=O)[nH]c12 ZINC000019168431 558847243 /nfs/dbraw/zinc/84/72/43/558847243.db2.gz FGPNHTBMVCYSKJ-VPFXQZGESA-N 0 0 405.414 0.835 40 10 HCCBRN Cc1cccc2c(O)c(C=C3C(=O)N[C@H](NN)N(c4ccccc4)C3=O)c(=O)[nH]c12 ZINC000019168434 558847222 /nfs/dbraw/zinc/84/72/22/558847222.db2.gz FGPNHTBMVCYSKJ-XISXUPMFSA-N 0 0 405.414 0.835 40 10 HCCBRN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)CC2)cc1 ZINC000020482201 558375539 /nfs/dbraw/zinc/37/55/39/558375539.db2.gz TZNSIQUBUKHSMP-MRXNPFEDSA-N 0 0 410.540 0.862 40 10 HCCBRN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)CC2)cc1 ZINC000020482203 524416704 /nfs/dbraw/zinc/41/67/04/524416704.db2.gz TZNSIQUBUKHSMP-INIZCTEOSA-N 0 0 410.540 0.862 40 10 HCCBRN Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000031425373 291181741 /nfs/dbraw/zinc/18/17/41/291181741.db2.gz DTTVUKLWJFJOHO-CQYCCUBQSA-N 0 0 416.382 0.388 40 10 biogenic,in-vitro HCCBRN Oc1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1CN1CCOCC1 ZINC000031924776 526332526 /nfs/dbraw/zinc/33/25/26/526332526.db2.gz XMPGJPGKKFHMHT-UHFFFAOYSA-N 0 0 407.511 0.594 40 10 HCCBRN NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc4c(c3)OCO4)CC2)cc1 ZINC000036646451 560882754 /nfs/dbraw/zinc/88/27/54/560882754.db2.gz ABXBLCGWMIJVGM-UHFFFAOYSA-N 0 0 418.475 0.823 40 10 HCCBRN Cn1nnc(NC(=S)NC(=O)C=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1 ZINC000057316654 568492603 /nfs/dbraw/zinc/49/26/03/568492603.db2.gz JDIYCDZADXGUGS-HWKANZROSA-N 0 0 418.439 0.481 40 10 HCCBRN NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=S)NC2=O)CC1 ZINC000059488596 568707751 /nfs/dbraw/zinc/70/77/51/568707751.db2.gz VMRWXXGZVUJYCV-UHFFFAOYSA-N 0 0 403.420 0.211 40 10 HCCBRN Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O ZINC000079669766 559017876 /nfs/dbraw/zinc/01/78/76/559017876.db2.gz AEQMIFRODRFTJF-XUVXKRRUSA-N 0 0 402.355 0.001 40 10 HCCBRN N=C1/C(=C/c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21 ZINC000102562937 560816456 /nfs/dbraw/zinc/81/64/56/560816456.db2.gz BNHUKQZSNOYGSJ-SUCZFMDKSA-N 0 0 415.431 0.966 40 10 HCCBRN COc1ccc(N2CCN(CC(=O)Nc3c(C)nn(C)c3C)[C@H](C(N)=O)C2)cc1 ZINC000257203026 568776844 /nfs/dbraw/zinc/77/68/44/568776844.db2.gz AOINISJFNAUZOS-KRWDZBQOSA-N 0 0 400.483 0.660 40 10 HCCBRN COc1ccc(N2CCN(CC(=O)Nc3c(C)nn(C)c3C)[C@@H](C(N)=O)C2)cc1 ZINC000257203027 568777012 /nfs/dbraw/zinc/77/70/12/568777012.db2.gz AOINISJFNAUZOS-QGZVFWFLSA-N 0 0 400.483 0.660 40 10 HCCBRN COc1ccc(N2CCN(CC(=O)NCc3ccccn3)[C@H](C(=O)N(C)C)C2)cc1 ZINC000257213444 568780054 /nfs/dbraw/zinc/78/00/54/568780054.db2.gz CHQQGVBUWUHFAF-FQEVSTJZSA-N 0 0 411.506 0.985 40 10 HCCBRN COc1ccc(N2CCN(CC(=O)NCc3ccccn3)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000257213445 568779958 /nfs/dbraw/zinc/77/99/58/568779958.db2.gz CHQQGVBUWUHFAF-HXUWFJFHSA-N 0 0 411.506 0.985 40 10 HCCBRN COc1ccc(N2CCN(CC(=O)Nc3cn(C)nc3C)[C@H](C(=O)N(C)C)C2)cc1 ZINC000257339758 568815988 /nfs/dbraw/zinc/81/59/88/568815988.db2.gz ZDBPHMGFZWIRMZ-IBGZPJMESA-N 0 0 414.510 0.955 40 10 HCCBRN COc1ccc(N2CCN(CC(=O)Nc3cn(C)nc3C)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000257339759 568816012 /nfs/dbraw/zinc/81/60/12/568816012.db2.gz ZDBPHMGFZWIRMZ-LJQANCHMSA-N 0 0 414.510 0.955 40 10 HCCBRN Cn1c2cc(Br)c(NC=C3C(=O)N(C)C(=O)N(C)C3=O)cc2n(C)c1=O ZINC000408527198 557289339 /nfs/dbraw/zinc/28/93/39/557289339.db2.gz CZOSWZVBALLYBO-UHFFFAOYSA-N 0 0 422.239 0.986 40 10 HCCBRN CN1C(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CCOCC2)C(=O)N(C)C1=O ZINC000408531292 557300877 /nfs/dbraw/zinc/30/08/77/557300877.db2.gz KGKZAMUBHHAIEA-UHFFFAOYSA-N 0 0 400.395 0.451 40 10 HCCBRN CC1=NN(c2ccc(Br)c(C)c2C)C(=O)C1=CNC(CO)(CO)CO ZINC000408532151 557311182 /nfs/dbraw/zinc/31/11/82/557311182.db2.gz MATNAOUPNLWORB-MLPAPPSSSA-N 0 0 412.284 0.978 40 10 HCCBRN COCCNC(=O)Cn1cc(C=C2C(=O)NC(=S)N(C)C2=O)c2ccccc21 ZINC000409143821 560684363 /nfs/dbraw/zinc/68/43/63/560684363.db2.gz IJPJEBALQSXVFT-ZROIWOOFSA-N 0 0 400.460 0.660 40 10 HCCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(N)=O ZINC000409226821 560698162 /nfs/dbraw/zinc/69/81/62/560698162.db2.gz XFAYFCTWYNKMFH-UHFFFAOYSA-N 0 0 414.237 0.236 40 10 HCCBRN CN1C(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)N(C)C1=S ZINC000409238686 560699534 /nfs/dbraw/zinc/69/95/34/560699534.db2.gz KUQAFTGFEDAIAM-UHFFFAOYSA-N 0 0 403.460 0.523 40 10 HCCBRN COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575424548 569026713 /nfs/dbraw/zinc/02/67/13/569026713.db2.gz BDHGRLCDUORFRL-DLBZAZTESA-N 0 0 412.489 0.631 40 10 HCCBRN COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575424549 569026728 /nfs/dbraw/zinc/02/67/28/569026728.db2.gz BDHGRLCDUORFRL-IAGOWNOFSA-N 0 0 412.489 0.631 40 10 HCCBRN COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575424550 569026733 /nfs/dbraw/zinc/02/67/33/569026733.db2.gz BDHGRLCDUORFRL-IRXDYDNUSA-N 0 0 412.489 0.631 40 10 HCCBRN COc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575424551 569026753 /nfs/dbraw/zinc/02/67/53/569026753.db2.gz BDHGRLCDUORFRL-SJORKVTESA-N 0 0 412.489 0.631 40 10 HCCBRN