smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCC[C@H]1CNC(=[NH2+])NCCCC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000104170100 1204611876 /nfs/dbraw/zinc/61/18/76/1204611876.db2.gz DLWJGSXVGYEELK-KSZLIROESA-N 2 3 337.556 2.133 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCCCC[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000104170100 1204611877 /nfs/dbraw/zinc/61/18/77/1204611877.db2.gz DLWJGSXVGYEELK-KSZLIROESA-N 2 3 337.556 2.133 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1cccc(C[N@H+](C)CC)c1 ZINC000264077355 464279521 /nfs/dbraw/zinc/27/95/21/464279521.db2.gz GGHTYYDEUTVJFH-GOSISDBHSA-N 2 3 331.508 2.027 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1cccc(C[N@@H+](C)CC)c1 ZINC000264077355 464279524 /nfs/dbraw/zinc/27/95/24/464279524.db2.gz GGHTYYDEUTVJFH-GOSISDBHSA-N 2 3 331.508 2.027 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@H](C(C)C)[NH+]1CCCCCC1 ZINC000303793933 1213906874 /nfs/dbraw/zinc/90/68/74/1213906874.db2.gz ZZICXVKEGDASLG-ZWKOTPCHSA-N 2 3 337.556 2.276 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@@H](C(C)C)[NH+]1CCCCCC1 ZINC000303793926 686908252 /nfs/dbraw/zinc/90/82/52/686908252.db2.gz ZZICXVKEGDASLG-MSOLQXFVSA-N 2 3 337.556 2.276 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@@H](CC(C)C)[NH+](CC)CC ZINC000303774777 1213903701 /nfs/dbraw/zinc/90/37/01/1213903701.db2.gz GCPPOGNRLCXBNT-DLBZAZTESA-N 2 3 325.545 2.132 20 30 EEEDHP C/C(NC1CCC(N2CCOCC2)CC1)=[NH+]/Cc1cccc(C[NH3+])c1 ZINC001256689489 1318834937 /nfs/dbraw/zinc/83/49/37/1318834937.db2.gz WRQREDSHMBFOGV-UHFFFAOYSA-N 2 3 344.503 2.297 20 30 EEEDHP C=CCCCCC[C@H](N)C(=O)N(CCC[NH+](C)C)CCC[NH+](C)C ZINC001160629997 1320217501 /nfs/dbraw/zinc/21/75/01/1320217501.db2.gz WNJDZPXZGGXMDT-SFHVURJKSA-N 2 3 340.556 2.182 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccccc1C[N@H+](C)C(C)C ZINC000264084359 464280998 /nfs/dbraw/zinc/28/09/98/464280998.db2.gz JGQHAYOLAJDVPE-LJQANCHMSA-N 2 3 345.535 2.415 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccccc1C[N@@H+](C)C(C)C ZINC000264084359 464281001 /nfs/dbraw/zinc/28/10/01/464281001.db2.gz JGQHAYOLAJDVPE-LJQANCHMSA-N 2 3 345.535 2.415 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCC(C)(C)[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000303899068 686937875 /nfs/dbraw/zinc/93/78/75/686937875.db2.gz VXNNPJZLSOOMEQ-BRWVUGGUSA-N 2 3 337.556 2.132 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccc(C[NH+](CC)CC)cc1 ZINC000264107409 464284307 /nfs/dbraw/zinc/28/43/07/464284307.db2.gz OCBUAVIXBYTZET-LJQANCHMSA-N 2 3 345.535 2.417 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@@H](CC(C)C)[NH+](CC)CC ZINC000303774779 1213904095 /nfs/dbraw/zinc/90/40/95/1213904095.db2.gz GCPPOGNRLCXBNT-IAGOWNOFSA-N 2 3 325.545 2.132 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccccc1C[NH+]1CCCC1 ZINC000170908961 463739400 /nfs/dbraw/zinc/73/94/00/463739400.db2.gz PYIPIVPXGICEFU-IBGZPJMESA-N 2 3 343.519 2.171 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@H](C(C)C)[NH+]1CCC(C)CC1 ZINC000303885722 1213920997 /nfs/dbraw/zinc/92/09/97/1213920997.db2.gz JYUWEPPZCAXORR-QZTJIDSGSA-N 2 3 337.556 2.132 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccc(C[NH+](CC)CC)cc1 ZINC000264107404 464283559 /nfs/dbraw/zinc/28/35/59/464283559.db2.gz OCBUAVIXBYTZET-IBGZPJMESA-N 2 3 345.535 2.417 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@H](C(C)C)[NH+]1CCC(C)CC1 ZINC000303885725 1213920831 /nfs/dbraw/zinc/92/08/31/1213920831.db2.gz JYUWEPPZCAXORR-ZWKOTPCHSA-N 2 3 337.556 2.132 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000264054100 464277603 /nfs/dbraw/zinc/27/76/03/464277603.db2.gz AAPURMWPPPVTAO-IBGZPJMESA-N 2 3 343.519 2.171 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCCCC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000104170094 1204611422 /nfs/dbraw/zinc/61/14/22/1204611422.db2.gz DLWJGSXVGYEELK-FGTMMUONSA-N 2 3 337.556 2.133 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCCCC[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000104170094 1204611425 /nfs/dbraw/zinc/61/14/25/1204611425.db2.gz DLWJGSXVGYEELK-FGTMMUONSA-N 2 3 337.556 2.133 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@H](CC(C)C)[NH+](CC)CC ZINC000303774782 1213904109 /nfs/dbraw/zinc/90/41/09/1213904109.db2.gz GCPPOGNRLCXBNT-SJORKVTESA-N 2 3 325.545 2.132 20 30 EEEDHP CCC(CC)[C@@H](CNC(=[NH2+])NC[C@@H]1CCCN1CC)[NH+]1CCCC1 ZINC000303774054 1213904240 /nfs/dbraw/zinc/90/42/40/1213904240.db2.gz FTBKUIKFGWPCLN-ZWKOTPCHSA-N 2 3 337.556 2.276 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCC(C)(C)[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000303899071 1213922598 /nfs/dbraw/zinc/92/25/98/1213922598.db2.gz VXNNPJZLSOOMEQ-IXDOHACOSA-N 2 3 337.556 2.132 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCC(C)(C)[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000303899071 1213922605 /nfs/dbraw/zinc/92/26/05/1213922605.db2.gz VXNNPJZLSOOMEQ-IXDOHACOSA-N 2 3 337.556 2.132 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCC[C@H](C)[N@H+](C)Cc1ccccc1 ZINC000304468574 1216043786 /nfs/dbraw/zinc/04/37/86/1216043786.db2.gz CMIHAKRUHULGBV-HKUYNNGSSA-N 2 3 345.535 2.286 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCC[C@H](C)[N@@H+](C)Cc1ccccc1 ZINC000304468574 1216043793 /nfs/dbraw/zinc/04/37/93/1216043793.db2.gz CMIHAKRUHULGBV-HKUYNNGSSA-N 2 3 345.535 2.286 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@H](CC(C)C)[NH+](CC)CC ZINC000303774781 1213903872 /nfs/dbraw/zinc/90/38/72/1213903872.db2.gz GCPPOGNRLCXBNT-IRXDYDNUSA-N 2 3 325.545 2.132 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1cccc(C[NH+]2CCCC2)c1 ZINC000170911808 463741234 /nfs/dbraw/zinc/74/12/34/463741234.db2.gz VDQDPKDRDAFXDE-IBGZPJMESA-N 2 3 343.519 2.171 20 30 EEEDHP CCC(CC)[C@H](CNC(=[NH2+])NC[C@H]1CCCN1CC)[NH+]1CCCC1 ZINC000303774046 1213903481 /nfs/dbraw/zinc/90/34/81/1213903481.db2.gz FTBKUIKFGWPCLN-MSOLQXFVSA-N 2 3 337.556 2.276 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccccc1C[N@H+](C)C(C)C ZINC000264084357 464281021 /nfs/dbraw/zinc/28/10/21/464281021.db2.gz JGQHAYOLAJDVPE-IBGZPJMESA-N 2 3 345.535 2.415 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccccc1C[N@@H+](C)C(C)C ZINC000264084357 464281023 /nfs/dbraw/zinc/28/10/23/464281023.db2.gz JGQHAYOLAJDVPE-IBGZPJMESA-N 2 3 345.535 2.415 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@@H](C(C)C)[NH+]1CCC(C)CC1 ZINC000303885723 1213920626 /nfs/dbraw/zinc/92/06/26/1213920626.db2.gz JYUWEPPZCAXORR-ROUUACIJSA-N 2 3 337.556 2.132 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCC(C)(C)[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000303899065 686938260 /nfs/dbraw/zinc/93/82/60/686938260.db2.gz VXNNPJZLSOOMEQ-BBWFWOEESA-N 2 3 337.556 2.132 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCC(C)(C)[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000303899065 686938265 /nfs/dbraw/zinc/93/82/65/686938265.db2.gz VXNNPJZLSOOMEQ-BBWFWOEESA-N 2 3 337.556 2.132 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@@H](C(C)C)[NH+]1CCC(C)CC1 ZINC000303885720 1213920561 /nfs/dbraw/zinc/92/05/61/1213920561.db2.gz JYUWEPPZCAXORR-MSOLQXFVSA-N 2 3 337.556 2.132 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCC[C@H](C)[N@H+](C)Cc1ccccc1 ZINC000304468578 1216044018 /nfs/dbraw/zinc/04/40/18/1216044018.db2.gz CMIHAKRUHULGBV-PKOBYXMFSA-N 2 3 345.535 2.286 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCC[C@H](C)[N@@H+](C)Cc1ccccc1 ZINC000304468578 1216044024 /nfs/dbraw/zinc/04/40/24/1216044024.db2.gz CMIHAKRUHULGBV-PKOBYXMFSA-N 2 3 345.535 2.286 20 30 EEEDHP CCC(CC)[C@@H](CNC(=[NH2+])NC[C@H]1CCCN1CC)[NH+]1CCCC1 ZINC000303774050 1213904141 /nfs/dbraw/zinc/90/41/41/1213904141.db2.gz FTBKUIKFGWPCLN-QZTJIDSGSA-N 2 3 337.556 2.276 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCC(C)(C)[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000303899073 1213922962 /nfs/dbraw/zinc/92/29/62/1213922962.db2.gz VXNNPJZLSOOMEQ-YESZJQIVSA-N 2 3 337.556 2.132 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1cccc(C[NH+]2CCCC2)c1 ZINC000170911806 463741037 /nfs/dbraw/zinc/74/10/37/463741037.db2.gz VDQDPKDRDAFXDE-LJQANCHMSA-N 2 3 343.519 2.171 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1cccc(C[NH+](CC)CC)c1 ZINC000104164722 528192551 /nfs/dbraw/zinc/19/25/51/528192551.db2.gz BDJIYYZOCDCWTL-IBGZPJMESA-N 2 3 345.535 2.417 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCCCC[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000303875516 1213917729 /nfs/dbraw/zinc/91/77/29/1213917729.db2.gz DLWJGSXVGYEELK-OKZBNKHCSA-N 2 3 337.556 2.133 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccccc1C[NH+](CC)CC ZINC000104158035 528196876 /nfs/dbraw/zinc/19/68/76/528196876.db2.gz NRWOFPXKDCIEPQ-IBGZPJMESA-N 2 3 345.535 2.417 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccccc1C[NH+]1CCCC1 ZINC000170908958 463739929 /nfs/dbraw/zinc/73/99/29/463739929.db2.gz PYIPIVPXGICEFU-LJQANCHMSA-N 2 3 343.519 2.171 20 30 EEEDHP CN(C)CCC[NH+]1CCC2(CC[N@H+](Cc3cc(C#N)n(C)c3)C2)CC1 ZINC001278049808 1305789991 /nfs/dbraw/zinc/78/99/91/1305789991.db2.gz RTSILRZUCLRSFS-UHFFFAOYSA-N 2 3 343.519 2.136 20 30 EEEDHP CN(C)CCC[NH+]1CCC2(CC[N@@H+](Cc3cc(C#N)n(C)c3)C2)CC1 ZINC001278049808 1305789997 /nfs/dbraw/zinc/78/99/97/1305789997.db2.gz RTSILRZUCLRSFS-UHFFFAOYSA-N 2 3 343.519 2.136 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@H](C(C)C)[NH+]1CCCCCC1 ZINC000303793931 1213906849 /nfs/dbraw/zinc/90/68/49/1213906849.db2.gz ZZICXVKEGDASLG-QZTJIDSGSA-N 2 3 337.556 2.276 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCCCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000303875514 1213916951 /nfs/dbraw/zinc/91/69/51/1213916951.db2.gz DLWJGSXVGYEELK-KZNAEPCWSA-N 2 3 337.556 2.133 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000264054104 464277502 /nfs/dbraw/zinc/27/75/02/464277502.db2.gz AAPURMWPPPVTAO-LJQANCHMSA-N 2 3 343.519 2.171 20 30 EEEDHP CCC(CC)[C@H](CNC(=[NH2+])NC[C@@H]1CCCN1CC)[NH+]1CCCC1 ZINC000303774052 1213903975 /nfs/dbraw/zinc/90/39/75/1213903975.db2.gz FTBKUIKFGWPCLN-ROUUACIJSA-N 2 3 337.556 2.276 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@@H](C(C)C)[NH+]1CCCCCC1 ZINC000303793932 1213906197 /nfs/dbraw/zinc/90/61/97/1213906197.db2.gz ZZICXVKEGDASLG-ROUUACIJSA-N 2 3 337.556 2.276 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1cccc(C[NH+](CC)CC)c1 ZINC000104164714 528192521 /nfs/dbraw/zinc/19/25/21/528192521.db2.gz BDJIYYZOCDCWTL-LJQANCHMSA-N 2 3 345.535 2.417 20 30 EEEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccccc1C[NH+](CC)CC ZINC000104158032 528197924 /nfs/dbraw/zinc/19/79/24/528197924.db2.gz NRWOFPXKDCIEPQ-LJQANCHMSA-N 2 3 345.535 2.417 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1cccc(C[N@H+](C)CC)c1 ZINC000264077360 464279862 /nfs/dbraw/zinc/27/98/62/464279862.db2.gz GGHTYYDEUTVJFH-SFHVURJKSA-N 2 3 331.508 2.027 20 30 EEEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1cccc(C[N@@H+](C)CC)c1 ZINC000264077360 464279867 /nfs/dbraw/zinc/27/98/67/464279867.db2.gz GGHTYYDEUTVJFH-SFHVURJKSA-N 2 3 331.508 2.027 20 30 EEEDHP