smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCCn1c(=N)c(C(=O)NCC[NH+]2CCOCC2)cc2c1nc1ccccn1c2=O ZINC000002508785 569180948 /nfs/dbraw/zinc/18/09/48/569180948.db2.gz NRLWWVNFDWDZDV-UHFFFAOYSA-N 1 2 440.504 0.227 50 5 ICBALO COCCCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CC[NH+]2CCOCC2)c1=N ZINC000002696007 556121499 /nfs/dbraw/zinc/12/14/99/556121499.db2.gz QVHBMDWLZKECFC-UHFFFAOYSA-N 1 2 440.504 0.227 50 5 ICBALO CN1CCN([C@@H](CN2CC[NH+](C)CC2)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004776301 557101829 /nfs/dbraw/zinc/10/18/29/557101829.db2.gz MWCZENCTECDNFX-SFHVURJKSA-N 1 2 425.555 0.232 50 5 ICBALO CN1CCN([C@H](CN2CC[NH+](C)CC2)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004776302 557102018 /nfs/dbraw/zinc/10/20/18/557102018.db2.gz MWCZENCTECDNFX-GOSISDBHSA-N 1 2 425.555 0.232 50 5 ICBALO N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CC[NH+]1CCOCC1 ZINC000009184573 556250184 /nfs/dbraw/zinc/25/01/84/556250184.db2.gz ADPLJOMNXXMAJE-UHFFFAOYSA-N 1 2 448.483 0.984 50 5 ICBALO O=C1N(C[NH+]2CCC3(CC2)OCCO3)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2 ZINC000012377325 527038117 /nfs/dbraw/zinc/03/81/17/527038117.db2.gz RUUIJRACJMNZQY-UHFFFAOYSA-N 1 2 435.433 0.037 50 5 ICBALO N=c1c(C(=O)NCC[NH+]2CCOCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 ZINC000013625624 556537129 /nfs/dbraw/zinc/53/71/29/556537129.db2.gz XPJJMRQUKRSYCE-UHFFFAOYSA-N 1 2 448.483 0.832 50 5 ICBALO COCCn1c(=N)c(C(=O)NCC[NH+]2CCOCC2)cc2c1nc1ccc(C)cn1c2=O ZINC000016742005 556635827 /nfs/dbraw/zinc/63/58/27/556635827.db2.gz MXAIMWTUPAMCRT-UHFFFAOYSA-N 1 2 440.504 0.145 50 5 ICBALO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC(=O)N(C)C)CC2)c([N+](=O)[O-])c1 ZINC000020669461 520800563 /nfs/dbraw/zinc/80/05/63/520800563.db2.gz JOHMYFVHZCKJTI-UHFFFAOYSA-N 1 2 427.527 0.836 50 5 ICBALO CN(C)C(=O)[C@H]1CCCN1c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000024717596 557124848 /nfs/dbraw/zinc/12/48/48/557124848.db2.gz RCDDCWADFVOWAZ-MRXNPFEDSA-N 1 2 425.511 0.588 50 5 ICBALO CN(C)C(=O)[C@@H]1CCCN1c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000024717599 557124764 /nfs/dbraw/zinc/12/47/64/557124764.db2.gz RCDDCWADFVOWAZ-INIZCTEOSA-N 1 2 425.511 0.588 50 5 ICBALO O=C(NCC[NH+]1CCOCC1)c1[nH]nc2c1CN(C(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000034789650 568738281 /nfs/dbraw/zinc/73/82/81/568738281.db2.gz RLXMQOZIDHAKLI-UHFFFAOYSA-N 1 2 428.449 0.578 50 5 ICBALO O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCc2n[nH]c(C(=O)NCC[NH+]3CCOCC3)c2C1 ZINC000034797208 568738270 /nfs/dbraw/zinc/73/82/70/568738270.db2.gz UXLATBVKSKVEDS-UHFFFAOYSA-N 1 2 442.476 0.507 50 5 ICBALO COCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035870159 523915181 /nfs/dbraw/zinc/91/51/81/523915181.db2.gz ZVSGBDZUPHKNKP-UYAOXDASSA-N 1 2 445.520 0.643 50 5 ICBALO COCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035870159 523915179 /nfs/dbraw/zinc/91/51/79/523915179.db2.gz ZVSGBDZUPHKNKP-UYAOXDASSA-N 1 2 445.520 0.643 50 5 ICBALO COCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035870160 523920169 /nfs/dbraw/zinc/92/01/69/523920169.db2.gz ZVSGBDZUPHKNKP-AZUAARDMSA-N 1 2 445.520 0.643 50 5 ICBALO COCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@H]12 ZINC000035870160 523920163 /nfs/dbraw/zinc/92/01/63/523920163.db2.gz ZVSGBDZUPHKNKP-AZUAARDMSA-N 1 2 445.520 0.643 50 5 ICBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CC3)[C@H]2C1)N1CCOCC1 ZINC000035870418 526785423 /nfs/dbraw/zinc/78/54/23/526785423.db2.gz RSTIMGBPIFMQBM-AZUAARDMSA-N 1 2 443.504 0.395 50 5 ICBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CC3)[C@H]2C1)N1CCOCC1 ZINC000035870418 526785418 /nfs/dbraw/zinc/78/54/18/526785418.db2.gz RSTIMGBPIFMQBM-AZUAARDMSA-N 1 2 443.504 0.395 50 5 ICBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CC3)[C@H]2C1)N1CCOCC1 ZINC000035870419 526786121 /nfs/dbraw/zinc/78/61/21/526786121.db2.gz RSTIMGBPIFMQBM-UYAOXDASSA-N 1 2 443.504 0.395 50 5 ICBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CC3)[C@H]2C1)N1CCOCC1 ZINC000035870419 526786116 /nfs/dbraw/zinc/78/61/16/526786116.db2.gz RSTIMGBPIFMQBM-UYAOXDASSA-N 1 2 443.504 0.395 50 5 ICBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CC3)[C@@H]2C1)N1CCOCC1 ZINC000035870420 526785407 /nfs/dbraw/zinc/78/54/07/526785407.db2.gz RSTIMGBPIFMQBM-ICSRJNTNSA-N 1 2 443.504 0.395 50 5 ICBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CC3)[C@@H]2C1)N1CCOCC1 ZINC000035870420 526785404 /nfs/dbraw/zinc/78/54/04/526785404.db2.gz RSTIMGBPIFMQBM-ICSRJNTNSA-N 1 2 443.504 0.395 50 5 ICBALO O=C(C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CC3)[C@@H]2C1)N1CCOCC1 ZINC000035870421 526785369 /nfs/dbraw/zinc/78/53/69/526785369.db2.gz RSTIMGBPIFMQBM-QUCCMNQESA-N 1 2 443.504 0.395 50 5 ICBALO O=C(C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CC3)[C@@H]2C1)N1CCOCC1 ZINC000035870421 526785367 /nfs/dbraw/zinc/78/53/67/526785367.db2.gz RSTIMGBPIFMQBM-QUCCMNQESA-N 1 2 443.504 0.395 50 5 ICBALO C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)CC2)CC1 ZINC000040098637 569487541 /nfs/dbraw/zinc/48/75/41/569487541.db2.gz CMXMXXMEJADUJD-UHFFFAOYSA-N 1 2 446.917 0.890 50 5 ICBALO C[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])C(=O)N1CCOCC1 ZINC000058138972 569448476 /nfs/dbraw/zinc/44/84/76/569448476.db2.gz CDSMKWQLRQUKPP-AWEZNQCLSA-N 1 2 441.510 0.190 50 5 ICBALO C[C@@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])C(=O)N1CCOCC1 ZINC000058138979 569448449 /nfs/dbraw/zinc/44/84/49/569448449.db2.gz CDSMKWQLRQUKPP-CQSZACIVSA-N 1 2 441.510 0.190 50 5 ICBALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286284 569466905 /nfs/dbraw/zinc/46/69/05/569466905.db2.gz IPMDJQSJIKKOSJ-QGZVFWFLSA-N 1 2 431.449 0.963 50 5 ICBALO CCOC(=O)C1=C(C[NH+]2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286286 569466866 /nfs/dbraw/zinc/46/68/66/569466866.db2.gz IPMDJQSJIKKOSJ-KRWDZBQOSA-N 1 2 431.449 0.963 50 5 ICBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N(CCO)CC[NH+]1CCOCC1 ZINC000072310963 556577044 /nfs/dbraw/zinc/57/70/44/556577044.db2.gz WGAFHMIWWYOHNR-UHFFFAOYSA-N 1 2 442.538 0.900 50 5 ICBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC3CCS(=O)(=O)CC3)c([N+](=O)[O-])c2)CC1 ZINC000079016283 569322090 /nfs/dbraw/zinc/32/20/90/569322090.db2.gz USQADARQAXSCJO-UHFFFAOYSA-N 1 2 432.524 0.520 50 5 ICBALO O=C1C(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C(=O)N1CCC[NH+]1CCOCC1 ZINC000089762102 569162411 /nfs/dbraw/zinc/16/24/11/569162411.db2.gz XAIBKUTWWCVMSK-UHFFFAOYSA-N 1 2 434.405 0.474 50 5 ICBALO COCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677221 568989492 /nfs/dbraw/zinc/98/94/92/568989492.db2.gz ZVSGBDZUPHKNKP-QUCCMNQESA-N 1 2 445.520 0.643 50 5 ICBALO COCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677221 568989491 /nfs/dbraw/zinc/98/94/91/568989491.db2.gz ZVSGBDZUPHKNKP-QUCCMNQESA-N 1 2 445.520 0.643 50 5 ICBALO COCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677222 568989748 /nfs/dbraw/zinc/98/97/48/568989748.db2.gz ZVSGBDZUPHKNKP-ICSRJNTNSA-N 1 2 445.520 0.643 50 5 ICBALO COCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677222 568989747 /nfs/dbraw/zinc/98/97/47/568989747.db2.gz ZVSGBDZUPHKNKP-ICSRJNTNSA-N 1 2 445.520 0.643 50 5 ICBALO