smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(CCCNC(=O)CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000009919429 1070370614 /nfs/dbraw/zinc/37/06/14/1070370614.db2.gz FUYGNRPEFHHJOR-UHFFFAOYSA-N 0 1 483.573 0.161 20 10 JCCDMN NC(=O)C1CCN(CC(=O)NCCN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000021578845 1069807996 /nfs/dbraw/zinc/80/79/96/1069807996.db2.gz OMDDAJNDMQWMGR-LICLKQGHSA-N 0 1 476.580 0.930 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)CCn3cc(S(N)(=O)=O)cn3)CC2)cc1 ZINC000060336782 1067656325 /nfs/dbraw/zinc/65/63/25/1067656325.db2.gz LBUQUDYBKUZSOD-UHFFFAOYSA-N 0 1 450.565 0.258 20 10 JCCDMN NC(=O)C1CCN(CC(=O)NCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000208362876 1068062870 /nfs/dbraw/zinc/06/28/70/1068062870.db2.gz OMDDAJNDMQWMGR-YVLHZVERSA-N 0 1 476.580 0.930 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)CCNS(=O)(=O)c3cn(C)c(C)n3)CC2)cc1 ZINC000725878530 1070887539 /nfs/dbraw/zinc/88/75/39/1070887539.db2.gz GRAOVOLRFITTPL-UHFFFAOYSA-N 0 1 478.619 0.734 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)CNS(=O)(=O)c3cn(C)c(C)n3)CC2)cc1 ZINC000725879706 1070887588 /nfs/dbraw/zinc/88/75/88/1070887588.db2.gz YAMQACPJLHOHDK-UHFFFAOYSA-N 0 1 464.592 0.344 20 10 JCCDMN CNC(=O)CCN(C)CC(=O)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000727833019 1069692073 /nfs/dbraw/zinc/69/20/73/1069692073.db2.gz IKCCFFLCCDCEBJ-MHWRWJLKSA-N 0 1 464.569 0.801 20 10 JCCDMN CNC(=O)CCN(C)CC(=O)NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000727833020 1069692215 /nfs/dbraw/zinc/69/22/15/1069692215.db2.gz IKCCFFLCCDCEBJ-YBEGLDIGSA-N 0 1 464.569 0.801 20 10 JCCDMN Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(NS(C)(=O)=O)c(Cl)c3)cnc21 ZINC000728504086 1067824066 /nfs/dbraw/zinc/82/40/66/1067824066.db2.gz JMNBWGJTVKFJPW-UHFFFAOYSA-N 0 1 459.893 0.860 20 10 JCCDMN CCS(=O)(=O)Nc1ccc(NS(=O)(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C)cc1C ZINC000728505701 1067824684 /nfs/dbraw/zinc/82/46/84/1067824684.db2.gz 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CCS(=O)(=O)N1CCN(C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000748104463 1067710224 /nfs/dbraw/zinc/71/02/24/1067710224.db2.gz FUANMNYJRCBPHL-UHFFFAOYSA-N 0 1 453.609 0.884 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)NCCS(=O)(=O)N3CCOCC3)CC2)cc1 ZINC000748105861 1067711108 /nfs/dbraw/zinc/71/11/08/1067711108.db2.gz CSZGSLCLAHRQMC-UHFFFAOYSA-N 0 1 469.608 0.169 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)NCCN3CCN(S(C)(=O)=O)CC3)CC2)cc1 ZINC000749351354 1071069508 /nfs/dbraw/zinc/06/95/08/1071069508.db2.gz BEKIJOLRWORYNI-UHFFFAOYSA-N 0 1 482.651 0.084 20 10 JCCDMN COCCN1C(=O)C(=C(C)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C(=O)[N-]C1=S ZINC000814397931 1070266838 /nfs/dbraw/zinc/26/68/38/1070266838.db2.gz FRDSCTSJOZCCPX-JZJYNLBNSA-N 0 1 475.615 0.961 20 10 JCCDMN COCCN1C(=O)C(=C(C)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C(=O)[N-]C1=S ZINC000814397936 1070266610 /nfs/dbraw/zinc/26/66/10/1070266610.db2.gz FRDSCTSJOZCCPX-LVZFUZTISA-N 0 1 475.615 0.961 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000862964167 1070154211 /nfs/dbraw/zinc/15/42/11/1070154211.db2.gz QLABWDICABLCRA-UHFFFAOYSA-N 0 1 466.542 0.583 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)c3cnc4c(c3)c(=O)[nH]c(=O)n4C)CC2)cc1 ZINC000880124855 1070299543 /nfs/dbraw/zinc/29/95/43/1070299543.db2.gz OWAIGVQDRQGLEX-UHFFFAOYSA-N 0 1 452.515 0.985 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)CC2)cc1 ZINC000914532716 1067848264 /nfs/dbraw/zinc/84/82/64/1067848264.db2.gz SQAJTDNXZARBML-UHFFFAOYSA-N 0 1 488.633 0.393 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)CNS(=O)(=O)c3cnn(C)c3)CC2)cc1 ZINC000915636878 1068032304 /nfs/dbraw/zinc/03/23/04/1068032304.db2.gz SBFQSUOWLLPFSG-UHFFFAOYSA-N 0 1 450.565 0.036 20 10 JCCDMN COc1ccc(N2CCN(C(=O)CN3CCC(C(=O)N4CCC(C(N)=O)CC4)CC3)CC2)cc1 ZINC000915693428 1068036490 /nfs/dbraw/zinc/03/64/90/1068036490.db2.gz NNRDXZJKUZZJJU-UHFFFAOYSA-N 0 1 471.602 0.780 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)Nc3cnc4c(c3)c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000915696254 1068036549 /nfs/dbraw/zinc/03/65/49/1068036549.db2.gz SBSAOYJWZXNLEW-UHFFFAOYSA-N 0 1 481.557 0.975 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)cc3)CC2)cc1 ZINC000915743247 1068042693 /nfs/dbraw/zinc/04/26/93/1068042693.db2.gz AVIXNIRRHVOBRR-UHFFFAOYSA-N 0 1 494.596 0.898 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)Nc3cccc(-n4cnnn4)c3)CC2)cc1 ZINC000915743354 1068042525 /nfs/dbraw/zinc/04/25/25/1068042525.db2.gz CLUGLAJUCBXDCS-UHFFFAOYSA-N 0 1 464.530 0.938 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)Nc3ccc(-n4cnnn4)cc3)CC2)cc1 ZINC000915744230 1068042434 /nfs/dbraw/zinc/04/24/34/1068042434.db2.gz YSHBERPYUCEBGA-UHFFFAOYSA-N 0 1 464.530 0.938 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)Nc3ccc(CC(N)=O)cc3)CC2)cc1 ZINC000915744773 1068041966 /nfs/dbraw/zinc/04/19/66/1068041966.db2.gz VLHVCNSVLSHEHA-UHFFFAOYSA-N 0 1 453.543 0.990 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)N3CCN(C(=O)C(=O)N4CCCC4)CC3)CC2)cc1 ZINC000916196310 1068086270 /nfs/dbraw/zinc/08/62/70/1068086270.db2.gz 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ZINC000918248827 1068375385 /nfs/dbraw/zinc/37/53/85/1068375385.db2.gz BISULXWUFQBHGD-HSZRJFAPSA-N 0 1 495.580 0.864 20 10 JCCDMN CNC(=O)[C@@H]1CN(C(=O)C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)c2ccccc2O1 ZINC000918248847 1068375344 /nfs/dbraw/zinc/37/53/44/1068375344.db2.gz BISULXWUFQBHGD-QHCPKHFHSA-N 0 1 495.580 0.864 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)Nc3ccc(-n4cncn4)nc3)CC2)cc1 ZINC000918249595 1068375470 /nfs/dbraw/zinc/37/54/70/1068375470.db2.gz IAIAUFBUZRJETR-UHFFFAOYSA-N 0 1 464.530 0.938 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)CC2)cc1 ZINC000918250768 1068375429 /nfs/dbraw/zinc/37/54/29/1068375429.db2.gz XHOKIWHVSLGMNH-UHFFFAOYSA-N 0 1 495.584 0.293 20 10 JCCDMN COc1ccc(N2CCN(CCCNC(=O)C(=O)Nc3ccc(-n4nccn4)nc3)CC2)cc1 ZINC000918251144 1068375323 /nfs/dbraw/zinc/37/53/23/1068375323.db2.gz ZSVQYOKFBXHVRI-UHFFFAOYSA-N 0 1 464.530 0.938 20 10 JCCDMN O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000918337837 1068407667 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