smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[NH2+]C[C@H]1C[N@@H+]1C[C@@H]2CCN(Cc3ccccc3)C[C@@H]2C1 ZINC000393389231 685451649 /nfs/dbraw/zinc/45/16/49/685451649.db2.gz ATBKWLDKTMYTJK-BTHPGYMESA-N 2 3 313.489 2.296 10 0 DEAEHP C[C@@H]1C[NH2+]C[C@H]1C[N@H+]1C[C@@H]2CCN(Cc3ccccc3)C[C@@H]2C1 ZINC000393389231 685451653 /nfs/dbraw/zinc/45/16/53/685451653.db2.gz ATBKWLDKTMYTJK-BTHPGYMESA-N 2 3 313.489 2.296 10 0 DEAEHP C[C@H]([NH2+]C[C@@H]1CCCN(Cc2ccccc2)C1)[C@H]1CC[NH2+]C1 ZINC000400452318 405063286 /nfs/dbraw/zinc/06/32/86/405063286.db2.gz RLDZUHXAJAAYJM-WDSOQIARSA-N 2 3 301.478 2.486 10 0 DEAEHP C[C@@H]1C[C@@H]([N@H+](C)CCCN(C)[C@@H]2CC[NH+](C)[C@H](C)C2)CCN1C ZINC000123142397 402112944 /nfs/dbraw/zinc/11/29/44/402112944.db2.gz HPPJETFXQSHNBX-MKXGPGLRSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@@H]([N@@H+](C)CCCN(C)[C@@H]2CC[NH+](C)[C@H](C)C2)CCN1C ZINC000123142397 402112947 /nfs/dbraw/zinc/11/29/47/402112947.db2.gz HPPJETFXQSHNBX-MKXGPGLRSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@@H]([NH+](C)CCCN(C)[C@@H]2CC[N@H+](C)[C@H](C)C2)CCN1C ZINC000123142397 402112951 /nfs/dbraw/zinc/11/29/51/402112951.db2.gz HPPJETFXQSHNBX-MKXGPGLRSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@@H]([NH+](C)CCCN(C)[C@@H]2CC[N@@H+](C)[C@H](C)C2)CCN1C ZINC000123142397 402112953 /nfs/dbraw/zinc/11/29/53/402112953.db2.gz HPPJETFXQSHNBX-MKXGPGLRSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H]([N@H+](C)CCCN(C)[C@H]2CC[NH+](C)[C@H](C)C2)CCN1C ZINC000123142397 402112956 /nfs/dbraw/zinc/11/29/56/402112956.db2.gz HPPJETFXQSHNBX-MKXGPGLRSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H]([N@@H+](C)CCCN(C)[C@H]2CC[NH+](C)[C@H](C)C2)CCN1C ZINC000123142397 402112959 /nfs/dbraw/zinc/11/29/59/402112959.db2.gz HPPJETFXQSHNBX-MKXGPGLRSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H]([NH+](C)CCCN(C)[C@H]2CC[N@H+](C)[C@H](C)C2)CCN1C ZINC000123142397 402112963 /nfs/dbraw/zinc/11/29/63/402112963.db2.gz HPPJETFXQSHNBX-MKXGPGLRSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H]([NH+](C)CCCN(C)[C@H]2CC[N@@H+](C)[C@H](C)C2)CCN1C ZINC000123142397 402112964 /nfs/dbraw/zinc/11/29/64/402112964.db2.gz HPPJETFXQSHNBX-MKXGPGLRSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@H]([NH2+]C[C@@H]1CCCN(Cc2ccccc2)C1)[C@@H]1CC[NH2+]C1 ZINC000400452320 405063523 /nfs/dbraw/zinc/06/35/23/405063523.db2.gz RLDZUHXAJAAYJM-YTQUADARSA-N 2 3 301.478 2.486 10 0 DEAEHP C[C@@H]1C[C@H](N(C)CCC[N@@H+](C)[C@@H]2CCN(C)[C@@H](C)C2)CC[NH+]1C ZINC000123142151 402112674 /nfs/dbraw/zinc/11/26/74/402112674.db2.gz HPPJETFXQSHNBX-FCGDIQPGSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H](N(C)CCC[N@H+](C)[C@@H]2CCN(C)[C@@H](C)C2)CC[NH+]1C ZINC000123142151 402112677 /nfs/dbraw/zinc/11/26/77/402112677.db2.gz HPPJETFXQSHNBX-FCGDIQPGSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H](N(C)CCC[NH+](C)[C@@H]2CCN(C)[C@@H](C)C2)CC[N@@H+]1C ZINC000123142151 402112680 /nfs/dbraw/zinc/11/26/80/402112680.db2.gz HPPJETFXQSHNBX-FCGDIQPGSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H](N(C)CCC[NH+](C)[C@@H]2CCN(C)[C@@H](C)C2)CC[N@H+]1C ZINC000123142151 402112683 /nfs/dbraw/zinc/11/26/83/402112683.db2.gz HPPJETFXQSHNBX-FCGDIQPGSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H]([N@H+](C)CCCN(C)[C@@H]2CC[NH+](C)[C@@H](C)C2)CCN1C ZINC000123142151 402112685 /nfs/dbraw/zinc/11/26/85/402112685.db2.gz HPPJETFXQSHNBX-FCGDIQPGSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H]([N@@H+](C)CCCN(C)[C@@H]2CC[NH+](C)[C@@H](C)C2)CCN1C ZINC000123142151 402112688 /nfs/dbraw/zinc/11/26/88/402112688.db2.gz HPPJETFXQSHNBX-FCGDIQPGSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H]([NH+](C)CCCN(C)[C@@H]2CC[N@H+](C)[C@@H](C)C2)CCN1C ZINC000123142151 402112691 /nfs/dbraw/zinc/11/26/91/402112691.db2.gz HPPJETFXQSHNBX-FCGDIQPGSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H]([NH+](C)CCCN(C)[C@@H]2CC[N@@H+](C)[C@@H](C)C2)CCN1C ZINC000123142151 402112692 /nfs/dbraw/zinc/11/26/92/402112692.db2.gz HPPJETFXQSHNBX-FCGDIQPGSA-N 2 3 324.557 2.206 10 0 DEAEHP COC[C@H](CCC[NH3+])[NH2+]C[C@H]1CN(Cc2ccccc2)C[C@H]1C ZINC000635003143 406395236 /nfs/dbraw/zinc/39/52/36/406395236.db2.gz GPSUJFPVFLFZPV-NEWSRXKRSA-N 2 3 319.493 2.098 10 0 DEAEHP C[C@H](CCCC[NH3+])[NH2+]CC1(O)CCN(Cc2ccccc2)CC1 ZINC000397675006 269107009 /nfs/dbraw/zinc/10/70/09/269107009.db2.gz JHUZFNUHVXXHEQ-QGZVFWFLSA-N 2 3 319.493 2.121 10 0 DEAEHP C[C@@H]([NH2+][C@@H](C)[C@@H]1CC[NH2+]C1)[C@H]1CCN(Cc2ccccc2)C1 ZINC000400474682 283157706 /nfs/dbraw/zinc/15/77/06/283157706.db2.gz ZHSWEZWMJXQQBZ-ISARSNTHSA-N 2 3 301.478 2.485 10 0 DEAEHP C[C@@H](CCCC[NH3+])[NH2+]CC1(O)CCN(Cc2ccccc2)CC1 ZINC000397675005 269106921 /nfs/dbraw/zinc/10/69/21/269106921.db2.gz JHUZFNUHVXXHEQ-KRWDZBQOSA-N 2 3 319.493 2.121 10 0 DEAEHP C[C@H]([NH2+]C[C@H]1CCN(Cc2ccccc2)C1)[C@H]1CCC[NH2+]C1 ZINC000570918411 406454968 /nfs/dbraw/zinc/45/49/68/406454968.db2.gz IBRIRFVNDXTUMY-UHOSZYNNSA-N 2 3 301.478 2.486 10 0 DEAEHP C[C@@H]([NH2+][C@@H](C)[C@@H]1CC[NH2+]C1)[C@@H]1CCN(Cc2ccccc2)C1 ZINC000400474685 283157673 /nfs/dbraw/zinc/15/76/73/283157673.db2.gz ZHSWEZWMJXQQBZ-QFHJOOASSA-N 2 3 301.478 2.485 10 0 DEAEHP COC[C@H](CCC[NH3+])[NH2+]C[C@@H]1CN(Cc2ccccc2)C[C@H]1C ZINC000635003146 406395759 /nfs/dbraw/zinc/39/57/59/406395759.db2.gz GPSUJFPVFLFZPV-QRQLOZEOSA-N 2 3 319.493 2.098 10 0 DEAEHP COC[C@H](CCC[NH3+])[NH2+]C[C@@H]1CN(Cc2ccccc2)C[C@@H]1C ZINC000635003148 406395443 /nfs/dbraw/zinc/39/54/43/406395443.db2.gz GPSUJFPVFLFZPV-UHOSZYNNSA-N 2 3 319.493 2.098 10 0 DEAEHP C[C@@H]([NH2+][C@@H](C)[C@H]1CC[NH2+]C1)[C@H]1CCN(Cc2ccccc2)C1 ZINC000400474683 283157471 /nfs/dbraw/zinc/15/74/71/283157471.db2.gz ZHSWEZWMJXQQBZ-NBMJBFSESA-N 2 3 301.478 2.485 10 0 DEAEHP C[C@@H]([NH2+][C@@H](C)[C@H]1CC[NH2+]C1)[C@@H]1CCN(Cc2ccccc2)C1 ZINC000400474684 283157756 /nfs/dbraw/zinc/15/77/56/283157756.db2.gz ZHSWEZWMJXQQBZ-OGWHTMIXSA-N 2 3 301.478 2.485 10 0 DEAEHP C[C@H]([NH2+]C[C@H]1CCCN(Cc2ccccc2)C1)[C@H]1CC[NH2+]C1 ZINC000400452317 405063558 /nfs/dbraw/zinc/06/35/58/405063558.db2.gz RLDZUHXAJAAYJM-UHOSZYNNSA-N 2 3 301.478 2.486 10 0 DEAEHP C[NH+](C)C1CCN(CCCCCN2CCC([NH+](C)C)CC2)CC1 ZINC000178706295 402528540 /nfs/dbraw/zinc/52/85/40/402528540.db2.gz CZYWVNVKFAHRAL-UHFFFAOYSA-N 2 3 324.557 2.209 10 0 DEAEHP CC(NC1CC[N@H+](Cc2ccccc2)CC1C)C1CC[NH2+]C1 ZINC000400474203 283157550 /nfs/dbraw/zinc/15/75/50/283157550.db2.gz ZCROUABMQZYINY-RWQQGDIJSA-N 2 3 301.478 2.485 10 0 DEAEHP CC(NC1CC[N@@H+](Cc2ccccc2)CC1C)C1CC[NH2+]C1 ZINC000400474203 283157554 /nfs/dbraw/zinc/15/75/54/283157554.db2.gz ZCROUABMQZYINY-RWQQGDIJSA-N 2 3 301.478 2.485 10 0 DEAEHP CC([NH2+]C1CCN(Cc2ccccc2)CC1C)C1CC[NH2+]C1 ZINC000400474203 283157558 /nfs/dbraw/zinc/15/75/58/283157558.db2.gz ZCROUABMQZYINY-RWQQGDIJSA-N 2 3 301.478 2.485 10 0 DEAEHP C[C@H]([NH2+]C[C@H]1CCN(Cc2ccccc2)C1)[C@@H]1CCC[NH2+]C1 ZINC000570918410 406455396 /nfs/dbraw/zinc/45/53/96/406455396.db2.gz IBRIRFVNDXTUMY-QXAKKESOSA-N 2 3 301.478 2.486 10 0 DEAEHP C[C@H]([NH2+]C[C@H]1CCCN(Cc2ccccc2)C1)[C@@H]1CC[NH2+]C1 ZINC000400452315 405063480 /nfs/dbraw/zinc/06/34/80/405063480.db2.gz RLDZUHXAJAAYJM-QXAKKESOSA-N 2 3 301.478 2.486 10 0 DEAEHP COC[C@H](CCC[NH3+])[NH2+]C[C@H]1CN(Cc2ccccc2)C[C@@H]1C ZINC000635003150 406395575 /nfs/dbraw/zinc/39/55/75/406395575.db2.gz GPSUJFPVFLFZPV-WDSOQIARSA-N 2 3 319.493 2.098 10 0 DEAEHP C[C@H]([NH2+]C[C@@H]1CCN(Cc2ccccc2)C1)[C@@H]1CCC[NH2+]C1 ZINC000570918413 406455307 /nfs/dbraw/zinc/45/53/07/406455307.db2.gz IBRIRFVNDXTUMY-YTQUADARSA-N 2 3 301.478 2.486 10 0 DEAEHP C[C@@H]1C[C@H](N(C)CCC[N@@H+](C)[C@H]2CCN(C)[C@@H](C)C2)CC[NH+]1C ZINC000123142618 402112540 /nfs/dbraw/zinc/11/25/40/402112540.db2.gz HPPJETFXQSHNBX-QGFMHUBQSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H](N(C)CCC[N@H+](C)[C@H]2CCN(C)[C@@H](C)C2)CC[NH+]1C ZINC000123142618 402112541 /nfs/dbraw/zinc/11/25/41/402112541.db2.gz HPPJETFXQSHNBX-QGFMHUBQSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H](N(C)CCC[NH+](C)[C@H]2CCN(C)[C@@H](C)C2)CC[N@@H+]1C ZINC000123142618 402112544 /nfs/dbraw/zinc/11/25/44/402112544.db2.gz HPPJETFXQSHNBX-QGFMHUBQSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H](N(C)CCC[NH+](C)[C@H]2CCN(C)[C@@H](C)C2)CC[N@H+]1C ZINC000123142618 402112547 /nfs/dbraw/zinc/11/25/47/402112547.db2.gz HPPJETFXQSHNBX-QGFMHUBQSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H]([N@H+](C)CCCN(C)[C@H]2CC[NH+](C)[C@@H](C)C2)CCN1C ZINC000123142618 402112549 /nfs/dbraw/zinc/11/25/49/402112549.db2.gz HPPJETFXQSHNBX-QGFMHUBQSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H]([N@@H+](C)CCCN(C)[C@H]2CC[NH+](C)[C@@H](C)C2)CCN1C ZINC000123142618 402112552 /nfs/dbraw/zinc/11/25/52/402112552.db2.gz HPPJETFXQSHNBX-QGFMHUBQSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H]([NH+](C)CCCN(C)[C@H]2CC[N@H+](C)[C@@H](C)C2)CCN1C ZINC000123142618 402112555 /nfs/dbraw/zinc/11/25/55/402112555.db2.gz HPPJETFXQSHNBX-QGFMHUBQSA-N 2 3 324.557 2.206 10 0 DEAEHP C[C@@H]1C[C@H]([NH+](C)CCCN(C)[C@H]2CC[N@@H+](C)[C@@H](C)C2)CCN1C ZINC000123142618 402112558 /nfs/dbraw/zinc/11/25/58/402112558.db2.gz HPPJETFXQSHNBX-QGFMHUBQSA-N 2 3 324.557 2.206 10 0 DEAEHP CN(C)CCC[NH2+]CCCCCCCC[NH2+]CCCN(C)C ZINC000028769270 401853513 /nfs/dbraw/zinc/85/35/13/401853513.db2.gz MWFBQAYGRZNMLJ-UHFFFAOYSA-N 2 3 314.562 2.410 10 0 DEAEHP C[C@H]([NH2+]C[C@@H]1CCN(Cc2ccccc2)C1)[C@H]1CCC[NH2+]C1 ZINC000570918412 406454702 /nfs/dbraw/zinc/45/47/02/406454702.db2.gz IBRIRFVNDXTUMY-WDSOQIARSA-N 2 3 301.478 2.486 10 0 DEAEHP