smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1nc(C(=O)N2CCN(C)CC2)c2c1CN(c1ncc3c(c1C#N)CCC[NH2+]C3)CC2 ZINC001164705241 719931665 /nfs/dbraw/zinc/93/16/65/719931665.db2.gz XBPISWIEONEQKQ-UHFFFAOYSA-N 1 0 434.548 0.673 20 30 ICEDRO N#C[C@]12CN(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)C[C@H]1CS(=O)(=O)C2 ZINC001467724700 1069027832 /nfs/dbraw/zinc/02/78/32/1069027832.db2.gz LAHRGFDUNUXLNP-RBBKRZOGSA-N 1 0 445.589 0.774 20 30 ICEDRO CN1CC[N@H+](CCCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)[C@H](c2ccccc2)C1 ZINC001467724974 1069027318 /nfs/dbraw/zinc/02/73/18/1069027318.db2.gz NNNUNAPSQLWGSE-JAXLGGSGSA-N 1 0 445.589 0.945 20 30 ICEDRO CN1CC[N@H+](CCCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)[C@@H](c2ccccc2)C1 ZINC001467724977 1069027608 /nfs/dbraw/zinc/02/76/08/1069027608.db2.gz NNNUNAPSQLWGSE-TUNNFDKTSA-N 1 0 445.589 0.945 20 30 ICEDRO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H]([N@@H+]4CC[C@H](O)C4)C3)CC2)cc1 ZINC001467808379 1069032844 /nfs/dbraw/zinc/03/28/44/1069032844.db2.gz UQNUNBVDNIVEOA-MOPGFXCFSA-N 1 0 432.546 0.626 20 30 ICEDRO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@H]([N@@H+]4CC[C@H](O)C4)C3)CC2)cc1 ZINC001467808380 1069033010 /nfs/dbraw/zinc/03/30/10/1069033010.db2.gz UQNUNBVDNIVEOA-OALUTQOASA-N 1 0 432.546 0.626 20 30 ICEDRO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@H]([N@@H+]4CC[C@@H](O)C4)C3)CC2)cc1 ZINC001467808381 1069032672 /nfs/dbraw/zinc/03/26/72/1069032672.db2.gz UQNUNBVDNIVEOA-RBUKOAKNSA-N 1 0 432.546 0.626 20 30 ICEDRO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H]([N@@H+]4CC[C@@H](O)C4)C3)CC2)cc1 ZINC001467808382 1069032533 /nfs/dbraw/zinc/03/25/33/1069032533.db2.gz UQNUNBVDNIVEOA-RTBURBONSA-N 1 0 432.546 0.626 20 30 ICEDRO C[NH+]1CCN(Cc2ccc(CNC(=O)N3C[C@H]4CS(=O)(=O)C[C@@]4(C#N)C3)cc2)CC1 ZINC001467865609 1069040695 /nfs/dbraw/zinc/04/06/95/1069040695.db2.gz WGZQKNRJXSCJTE-PZJWPPBQSA-N 1 0 431.562 0.514 20 30 ICEDRO C[NH+]1CCN(C[C@H](NC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)c2ccccc2)CC1 ZINC001468575756 1069137447 /nfs/dbraw/zinc/13/74/47/1069137447.db2.gz BAKYFNZJIGQQIV-ZJOUEHCJSA-N 1 0 431.562 0.555 20 30 ICEDRO C[NH+]1CCN(C[C@@H](NC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)c2ccccc2)CC1 ZINC001468575758 1069137371 /nfs/dbraw/zinc/13/73/71/1069137371.db2.gz BAKYFNZJIGQQIV-ZVDOUQERSA-N 1 0 431.562 0.555 20 30 ICEDRO C[NH+](C)CCNC(=O)c1cccc(CNC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)c1 ZINC001468583692 1069139948 /nfs/dbraw/zinc/13/99/48/1069139948.db2.gz FIFZRISWKUAMGC-PXNSSMCTSA-N 1 0 433.534 0.058 20 30 ICEDRO COC(=O)C1(C#N)CCN(C(=O)NCCCC[NH+]2CCN(c3ncccn3)CC2)CC1 ZINC001468656627 1069148956 /nfs/dbraw/zinc/14/89/56/1069148956.db2.gz DMTCAGDKZAWLSS-UHFFFAOYSA-N 1 0 429.525 0.867 20 30 ICEDRO COCC[N@H+](C)CCN1C[C@@H](NC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)CC1=O ZINC001468669861 1069153229 /nfs/dbraw/zinc/15/32/29/1069153229.db2.gz LPZMXOKIHFDFCM-KRWDZBQOSA-N 1 0 425.493 0.235 20 30 ICEDRO COCC[N@H+](C)CCN1C[C@H](NC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)CC1=O ZINC001468669864 1069153137 /nfs/dbraw/zinc/15/31/37/1069153137.db2.gz LPZMXOKIHFDFCM-QGZVFWFLSA-N 1 0 425.493 0.235 20 30 ICEDRO C#CC[NH+]1CCC(NC(=O)NCc2ccccc2S(=O)(=O)N2CCN(C)CC2)CC1 ZINC001468753803 1069159806 /nfs/dbraw/zinc/15/98/06/1069159806.db2.gz DUBDLXNWSRXQDI-UHFFFAOYSA-N 1 0 433.578 0.520 20 30 ICEDRO C#CCN(C(=O)NC1CCN(S(=O)(=O)C2CCOCC2)CC1)C1CC[NH+](C)CC1 ZINC001468917909 1069181188 /nfs/dbraw/zinc/18/11/88/1069181188.db2.gz UVIAKLZRECGAJU-UHFFFAOYSA-N 1 0 426.583 0.699 20 30 ICEDRO C#CCNS(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CC[NH+](C)CC2)cc1 ZINC001469007018 1069192644 /nfs/dbraw/zinc/19/26/44/1069192644.db2.gz AVCDUNPRANKBTG-UHFFFAOYSA-N 1 0 434.562 0.125 20 30 ICEDRO CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CN(CC[NH+](C)C)C(=O)[C@@H]1C ZINC001469342862 1069218403 /nfs/dbraw/zinc/21/84/03/1069218403.db2.gz PFESFYXFVSAATN-RDJZCZTQSA-N 1 0 449.577 0.718 20 30 ICEDRO CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CN(CC[NH+](C)C)C(=O)[C@H]1C ZINC001469342866 1069218696 /nfs/dbraw/zinc/21/86/96/1069218696.db2.gz PFESFYXFVSAATN-WBVHZDCISA-N 1 0 449.577 0.718 20 30 ICEDRO N#C[C@]12CN(C(=O)NC[C@H]3C[N@H+](Cc4ccccc4)CCCO3)C[C@H]1CS(=O)(=O)C2 ZINC001469793095 1069251370 /nfs/dbraw/zinc/25/13/70/1069251370.db2.gz PKIIYQYKQDFLOI-IRFCIJBXSA-N 1 0 432.546 0.857 20 30 ICEDRO N#C[C@]12CN(C(=O)NC[C@@H]3C[N@H+](Cc4ccccc4)CCCO3)C[C@H]1CS(=O)(=O)C2 ZINC001469793096 1069251428 /nfs/dbraw/zinc/25/14/28/1069251428.db2.gz PKIIYQYKQDFLOI-QKNQBKEWSA-N 1 0 432.546 0.857 20 30 ICEDRO C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCCO2)CC1 ZINC001469793678 1069251614 /nfs/dbraw/zinc/25/16/14/1069251614.db2.gz UBPSECUXKUOKGU-FQEVSTJZSA-N 1 0 449.577 0.072 20 30 ICEDRO C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCCO2)CC1 ZINC001469793679 1069251517 /nfs/dbraw/zinc/25/15/17/1069251517.db2.gz UBPSECUXKUOKGU-HXUWFJFHSA-N 1 0 449.577 0.072 20 30 ICEDRO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O ZINC001470238617 1069297709 /nfs/dbraw/zinc/29/77/09/1069297709.db2.gz FVLDCOYEGMTTGM-IRXDYDNUSA-N 1 0 449.577 0.740 20 30 ICEDRO CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O ZINC001470238618 1069297517 /nfs/dbraw/zinc/29/75/17/1069297517.db2.gz FVLDCOYEGMTTGM-SJORKVTESA-N 1 0 449.577 0.740 20 30 ICEDRO N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCC([N@@H+]4CC[C@@H](O)C4)CC3)C2=O)cc1 ZINC001470284890 1069301764 /nfs/dbraw/zinc/30/17/64/1069301764.db2.gz FLMFFVZXMGPKBA-MOPGFXCFSA-N 1 0 425.489 0.821 20 30 ICEDRO N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCC([N@@H+]4CC[C@H](O)C4)CC3)C2=O)cc1 ZINC001470284892 1069302070 /nfs/dbraw/zinc/30/20/70/1069302070.db2.gz FLMFFVZXMGPKBA-OALUTQOASA-N 1 0 425.489 0.821 20 30 ICEDRO N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)N3CCC([N@@H+]4CC[C@H](O)C4)CC3)C2=O)cc1 ZINC001470284893 1069301875 /nfs/dbraw/zinc/30/18/75/1069301875.db2.gz FLMFFVZXMGPKBA-RBUKOAKNSA-N 1 0 425.489 0.821 20 30 ICEDRO N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)N3CCC([N@@H+]4CC[C@@H](O)C4)CC3)C2=O)cc1 ZINC001470284894 1069301804 /nfs/dbraw/zinc/30/18/04/1069301804.db2.gz FLMFFVZXMGPKBA-RTBURBONSA-N 1 0 425.489 0.821 20 30 ICEDRO C#CC[N@@H+](C)CCCNC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OC)cs2)CC1 ZINC001470353857 1069312152 /nfs/dbraw/zinc/31/21/52/1069312152.db2.gz QRPSBEVEYOTETB-UHFFFAOYSA-N 1 0 442.563 0.506 20 30 ICEDRO C#CCN(C(=O)NCc1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC001470518945 1069323187 /nfs/dbraw/zinc/32/31/87/1069323187.db2.gz TWIILHINBSVXSK-FQEVSTJZSA-N 1 0 446.573 0.716 20 30 ICEDRO C#CCN(C(=O)NCc1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC001470518950 1069323108 /nfs/dbraw/zinc/32/31/08/1069323108.db2.gz TWIILHINBSVXSK-HXUWFJFHSA-N 1 0 446.573 0.716 20 30 ICEDRO CN(C)S(=O)(=O)N1CCN(C(=O)NC2CC[NH+](Cc3cccc(C#N)c3)CC2)CC1 ZINC001470672694 1069338753 /nfs/dbraw/zinc/33/87/53/1069338753.db2.gz WACOLYPTKLLDCN-UHFFFAOYSA-N 1 0 434.566 0.656 20 30 ICEDRO C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](Cc2nccn2C)c2ccccc2)CC1 ZINC001470904460 1069367818 /nfs/dbraw/zinc/36/78/18/1069367818.db2.gz GNGBYHGLVXSCNJ-GOSISDBHSA-N 1 0 430.534 0.499 20 30 ICEDRO C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](Cc2nccn2C)c2ccccc2)CC1 ZINC001470904461 1069367689 /nfs/dbraw/zinc/36/76/89/1069367689.db2.gz GNGBYHGLVXSCNJ-SFHVURJKSA-N 1 0 430.534 0.499 20 30 ICEDRO CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCC#CC[NH+](C)C)CC2=O)cc1 ZINC001471034540 1069383492 /nfs/dbraw/zinc/38/34/92/1069383492.db2.gz FFCLAGPYJRIGFJ-KRWDZBQOSA-N 1 0 434.562 0.751 20 30 ICEDRO CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCC#CC[NH+](C)C)CC2=O)cc1 ZINC001471034544 1069383657 /nfs/dbraw/zinc/38/36/57/1069383657.db2.gz FFCLAGPYJRIGFJ-QGZVFWFLSA-N 1 0 434.562 0.751 20 30 ICEDRO Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCC#CC[NH+](C)C)CC2)c1 ZINC001471036043 1069383795 /nfs/dbraw/zinc/38/37/95/1069383795.db2.gz QSYWNHHMCNUEOD-UHFFFAOYSA-N 1 0 448.589 0.598 20 30 ICEDRO C#CC[NH+]1CCC(NC(=O)NCC[C@H]2CN(C(=O)OC(C)(C)C)CCS2(=O)=O)CC1 ZINC001471321044 1069416680 /nfs/dbraw/zinc/41/66/80/1069416680.db2.gz WAORCMKCVHQTJD-KRWDZBQOSA-N 1 0 442.582 0.807 20 30 ICEDRO C#CC[NH+]1CCC(NC(=O)NCC[C@@H]2CN(C(=O)OC(C)(C)C)CCS2(=O)=O)CC1 ZINC001471321045 1069416591 /nfs/dbraw/zinc/41/65/91/1069416591.db2.gz WAORCMKCVHQTJD-QGZVFWFLSA-N 1 0 442.582 0.807 20 30 ICEDRO C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2C[N@@H+](Cc3ccccc3)CCC2(F)F)CC1 ZINC001471451547 1069440685 /nfs/dbraw/zinc/44/06/85/1069440685.db2.gz WEDWORPMECKQJP-GOSISDBHSA-N 1 0 440.516 0.756 20 30 ICEDRO C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2C[N@@H+](Cc3ccccc3)CCC2(F)F)CC1 ZINC001471451548 1069440734 /nfs/dbraw/zinc/44/07/34/1069440734.db2.gz WEDWORPMECKQJP-SFHVURJKSA-N 1 0 440.516 0.756 20 30 ICEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CCC[N@H+](CCN2CCOCC2)C1 ZINC001471538520 1069452444 /nfs/dbraw/zinc/45/24/44/1069452444.db2.gz OYDQTXHWOFGEQN-HKUYNNGSSA-N 1 0 449.577 0.138 20 30 ICEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[N@H+](CCN2CCOCC2)C1 ZINC001471538525 1069452681 /nfs/dbraw/zinc/45/26/81/1069452681.db2.gz OYDQTXHWOFGEQN-IEBWSBKVSA-N 1 0 449.577 0.138 20 30 ICEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CCC[N@H+](CCN2CCOCC2)C1 ZINC001471538530 1069452554 /nfs/dbraw/zinc/45/25/54/1069452554.db2.gz OYDQTXHWOFGEQN-MJGOQNOKSA-N 1 0 449.577 0.138 20 30 ICEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CCC[N@H+](CCN2CCOCC2)C1 ZINC001471538535 1069452599 /nfs/dbraw/zinc/45/25/99/1069452599.db2.gz OYDQTXHWOFGEQN-PKOBYXMFSA-N 1 0 449.577 0.138 20 30 ICEDRO C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCC[N@H+](CCN3CCOCC3)C2)cc1 ZINC001471539206 1069453792 /nfs/dbraw/zinc/45/37/92/1069453792.db2.gz WFDNLKLGRVBBTE-IBGZPJMESA-N 1 0 436.578 0.677 20 30 ICEDRO C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCC[N@H+](CCN3CCOCC3)C2)cc1 ZINC001471539207 1069453670 /nfs/dbraw/zinc/45/36/70/1069453670.db2.gz WFDNLKLGRVBBTE-LJQANCHMSA-N 1 0 436.578 0.677 20 30 ICEDRO CCOC(=O)CON=C(C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)c1cc[nH]n1 ZINC001471565632 1069456388 /nfs/dbraw/zinc/45/63/88/1069456388.db2.gz UFUAFUHNZWATLE-UHFFFAOYSA-N 1 0 428.493 0.762 20 30 ICEDRO Cc1ccc(C(=O)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)cc1S(=O)(=O)NCC#N ZINC001471567470 1069456342 /nfs/dbraw/zinc/45/63/42/1069456342.db2.gz COFFLMRAUAVDKL-UHFFFAOYSA-N 1 0 447.561 0.743 20 30 ICEDRO C[NH+](C)CC#CCNC(=O)N1CC[C@H](N2C(=O)O[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)C1 ZINC001471630146 1069463976 /nfs/dbraw/zinc/46/39/76/1069463976.db2.gz LJTGBNLBHFGYLE-BBWFWOEESA-N 1 0 435.525 0.775 20 30 ICEDRO C[NH+](C)CC#CCNC(=O)N1CC[C@@H](N2C(=O)O[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)C1 ZINC001471630147 1069464060 /nfs/dbraw/zinc/46/40/60/1069464060.db2.gz LJTGBNLBHFGYLE-ZACQAIPSSA-N 1 0 435.525 0.775 20 30 ICEDRO C[NH+](C)CC#CCNC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC001471630580 1069464111 /nfs/dbraw/zinc/46/41/11/1069464111.db2.gz WAIRKKBCGNDPMK-UHFFFAOYSA-N 1 0 436.534 0.429 20 30 ICEDRO C#CC[NH+]1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C(=O)OCC)o2)CC1 ZINC001471937551 1069509312 /nfs/dbraw/zinc/50/93/12/1069509312.db2.gz LSCIDHVETQCRET-INIZCTEOSA-N 1 0 437.518 0.823 20 30 ICEDRO C#CC[NH+]1CCC(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C(=O)OCC)o2)CC1 ZINC001471937552 1069509886 /nfs/dbraw/zinc/50/98/86/1069509886.db2.gz LSCIDHVETQCRET-MRXNPFEDSA-N 1 0 437.518 0.823 20 30 ICEDRO C#CC[NH+]1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC001471938058 1069509852 /nfs/dbraw/zinc/50/98/52/1069509852.db2.gz AHBNUMKIMOIGOL-AEFFLSMTSA-N 1 0 425.938 0.678 20 30 ICEDRO C#CC[NH+]1CCC(NC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC001471938067 1069509841 /nfs/dbraw/zinc/50/98/41/1069509841.db2.gz AHBNUMKIMOIGOL-WMZOPIPTSA-N 1 0 425.938 0.678 20 30 ICEDRO C#CCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C1CC[NH+](C)CC1 ZINC001472033725 1069520509 /nfs/dbraw/zinc/52/05/09/1069520509.db2.gz FWNPQQZJGTUORH-UHFFFAOYSA-N 1 0 432.590 0.857 20 30 ICEDRO 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20 30 ICEDRO C[C@@H]1C[NH+](CCCn2c(C(=O)N3CCCC3)nnc2N2CCO[C@@H](C#N)C2)C[C@@H](C)O1 ZINC001494519006 1070160314 /nfs/dbraw/zinc/16/03/14/1070160314.db2.gz MRWWKLVNSBOIDC-KURKYZTESA-N 1 0 431.541 0.742 20 30 ICEDRO C[C@@H]1C[NH+](CCCn2c(C(=O)N3CCCC3)nnc2N2CCO[C@H](C#N)C2)C[C@@H](C)O1 ZINC001494519009 1070160255 /nfs/dbraw/zinc/16/02/55/1070160255.db2.gz MRWWKLVNSBOIDC-KZNAEPCWSA-N 1 0 431.541 0.742 20 30 ICEDRO CCC(CC)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCCN1CC[NH+](CC)CC1 ZINC001497084294 1070230681 /nfs/dbraw/zinc/23/06/81/1070230681.db2.gz AGEFLGXCZIQBCE-IBGZPJMESA-N 1 0 446.600 0.953 20 30 ICEDRO CCC(CC)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCCN1CC[NH+](CC)CC1 ZINC001497084302 1070230355 /nfs/dbraw/zinc/23/03/55/1070230355.db2.gz AGEFLGXCZIQBCE-LJQANCHMSA-N 1 0 446.600 0.953 20 30 ICEDRO CCC(CC)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCC[NH+]1CCC(O)CC1 ZINC001497085540 1070231236 /nfs/dbraw/zinc/23/12/36/1070231236.db2.gz GBVTZZVVKTUCNZ-GOSISDBHSA-N 1 0 433.557 0.772 20 30 ICEDRO CCC(CC)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCC[NH+]1CCC(O)CC1 ZINC001497085546 1070231156 /nfs/dbraw/zinc/23/11/56/1070231156.db2.gz GBVTZZVVKTUCNZ-SFHVURJKSA-N 1 0 433.557 0.772 20 30 ICEDRO CC[C@H]1C(=O)NCCN1c1nnc(COc2ccc(C#N)cc2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001499329852 1070282719 /nfs/dbraw/zinc/28/27/19/1070282719.db2.gz TYIBRVZHLXUUJD-AVRDEDQJSA-N 1 0 439.520 0.510 20 30 ICEDRO CC[C@@H]1C(=O)NCCN1c1nnc(COc2ccc(C#N)cc2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001499329853 1070282819 /nfs/dbraw/zinc/28/28/19/1070282819.db2.gz TYIBRVZHLXUUJD-GCJKJVERSA-N 1 0 439.520 0.510 20 30 ICEDRO CC[C@H]1C(=O)NCCN1c1nnc(COc2ccc(C#N)cc2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001499329854 1070282836 /nfs/dbraw/zinc/28/28/36/1070282836.db2.gz TYIBRVZHLXUUJD-PGRDOPGGSA-N 1 0 439.520 0.510 20 30 ICEDRO CC[C@@H]1C(=O)NCCN1c1nnc(COc2ccc(C#N)cc2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001499329855 1070282677 /nfs/dbraw/zinc/28/26/77/1070282677.db2.gz TYIBRVZHLXUUJD-XMSQKQJNSA-N 1 0 439.520 0.510 20 30 ICEDRO CC[NH+](CC)CC(=O)N1CCN(c2nnc(C)n2CCNC(=O)C2N=CC=CC2=O)CC1 ZINC001501901043 1070370220 /nfs/dbraw/zinc/37/02/20/1070370220.db2.gz BLPIJQPWSDEOPX-FMQUCBEESA-N 1 0 444.540 0.103 20 30 ICEDRO CC[NH+](CC)CC(=O)N1CCN(c2nnc(C)n2CCNC(=O)C2N=CC=CC2=O)CC1 ZINC001501901044 1070370132 /nfs/dbraw/zinc/37/01/32/1070370132.db2.gz BLPIJQPWSDEOPX-VXPUYCOJSA-N 1 0 444.540 0.103 20 30 ICEDRO CC[N@@H+]1CCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@@H](C)C#N ZINC001502287848 1070405894 /nfs/dbraw/zinc/40/58/94/1070405894.db2.gz MAEWICZEFASXPG-BBWFWOEESA-N 1 0 439.586 0.691 20 30 ICEDRO CC[N@@H+]1CCC[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C#N ZINC001502287849 1070405684 /nfs/dbraw/zinc/40/56/84/1070405684.db2.gz MAEWICZEFASXPG-BRWVUGGUSA-N 1 0 439.586 0.691 20 30 ICEDRO CC[N@@H+]1CCC[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@@H](C)C#N ZINC001502287850 1070405706 /nfs/dbraw/zinc/40/57/06/1070405706.db2.gz MAEWICZEFASXPG-GVDBMIGSSA-N 1 0 439.586 0.691 20 30 ICEDRO CC[N@@H+]1CCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C#N ZINC001502287851 1070405843 /nfs/dbraw/zinc/40/58/43/1070405843.db2.gz MAEWICZEFASXPG-ZACQAIPSSA-N 1 0 439.586 0.691 20 30 ICEDRO CC[NH+]1CCN([C@H](C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)C[C@@H](C)C#N)CC1 ZINC001502310382 1070414321 /nfs/dbraw/zinc/41/43/21/1070414321.db2.gz YMYBPYCRXNEWBL-BBWFWOEESA-N 1 0 440.618 0.510 20 30 ICEDRO CC[NH+]1CCN([C@H](C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)C[C@H](C)C#N)CC1 ZINC001502310383 1070414075 /nfs/dbraw/zinc/41/40/75/1070414075.db2.gz YMYBPYCRXNEWBL-BRWVUGGUSA-N 1 0 440.618 0.510 20 30 ICEDRO CC[NH+]1CCN([C@H](C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)C[C@@H](C)C#N)CC1 ZINC001502310384 1070414108 /nfs/dbraw/zinc/41/41/08/1070414108.db2.gz YMYBPYCRXNEWBL-GVDBMIGSSA-N 1 0 440.618 0.510 20 30 ICEDRO CC[NH+]1CCN([C@H](C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)C[C@H](C)C#N)CC1 ZINC001502310385 1070414268 /nfs/dbraw/zinc/41/42/68/1070414268.db2.gz YMYBPYCRXNEWBL-ZACQAIPSSA-N 1 0 440.618 0.510 20 30 ICEDRO CCN1CC[NH+](C[C@@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001502337389 1070427076 /nfs/dbraw/zinc/42/70/76/1070427076.db2.gz HLKCFKCXYNDZMD-MSOLQXFVSA-N 1 0 432.573 0.419 20 30 ICEDRO CCN1CC[NH+](C[C@@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001502337390 1070427061 /nfs/dbraw/zinc/42/70/61/1070427061.db2.gz HLKCFKCXYNDZMD-QZTJIDSGSA-N 1 0 432.573 0.419 20 30 ICEDRO CCN1CC[NH+](C[C@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001502337391 1070426811 /nfs/dbraw/zinc/42/68/11/1070426811.db2.gz HLKCFKCXYNDZMD-ROUUACIJSA-N 1 0 432.573 0.419 20 30 ICEDRO CCN1CC[NH+](C[C@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001502337392 1070426581 /nfs/dbraw/zinc/42/65/81/1070426581.db2.gz HLKCFKCXYNDZMD-ZWKOTPCHSA-N 1 0 432.573 0.419 20 30 ICEDRO CCN1CC[NH+](C[C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001502344212 1070429500 /nfs/dbraw/zinc/42/95/00/1070429500.db2.gz ZJSDAENLDSDHAA-BZSNNMDCSA-N 1 0 430.557 0.232 20 30 ICEDRO CCN1CC[NH+](C[C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001502344215 1070429547 /nfs/dbraw/zinc/42/95/47/1070429547.db2.gz ZJSDAENLDSDHAA-KSZLIROESA-N 1 0 430.557 0.232 20 30 ICEDRO CCN1CC[NH+](C[C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001502344216 1070429688 /nfs/dbraw/zinc/42/96/88/1070429688.db2.gz ZJSDAENLDSDHAA-OKZBNKHCSA-N 1 0 430.557 0.232 20 30 ICEDRO CCN1CC[NH+](C[C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001502344217 1070429789 /nfs/dbraw/zinc/42/97/89/1070429789.db2.gz ZJSDAENLDSDHAA-RCCFBDPRSA-N 1 0 430.557 0.232 20 30 ICEDRO CCNC(=O)N1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001502443931 1070451877 /nfs/dbraw/zinc/45/18/77/1070451877.db2.gz BWEVYPJIZIMXPH-JOCHJYFZSA-N 1 0 438.536 0.735 20 30 ICEDRO CCNC(=O)N1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001502443932 1070451930 /nfs/dbraw/zinc/45/19/30/1070451930.db2.gz BWEVYPJIZIMXPH-QFIPXVFZSA-N 1 0 438.536 0.735 20 30 ICEDRO CCS(=O)(=O)CCN(C)c1nnc(-c2ccc(C#N)cc2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001503246949 1070567543 /nfs/dbraw/zinc/56/75/43/1070567543.db2.gz XDGBNGOCBNGVIV-HXUWFJFHSA-N 1 0 432.550 0.754 20 30 ICEDRO CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCCn1c(-c2ccc[nH]2)nnc1N1CCO[C@H](C#N)C1 ZINC001503361674 1070610464 /nfs/dbraw/zinc/61/04/64/1070610464.db2.gz XULPDSLHUGYACM-AEFFLSMTSA-N 1 0 426.525 0.945 20 30 ICEDRO CN(C)C(=O)[C@H]1CCC[N@@H+]1CCCn1c(-c2ccc[nH]2)nnc1N1CCO[C@@H](C#N)C1 ZINC001503361677 1070610353 /nfs/dbraw/zinc/61/03/53/1070610353.db2.gz XULPDSLHUGYACM-FUHWJXTLSA-N 1 0 426.525 0.945 20 30 ICEDRO CN(C)C(=O)[C@H]1CCC[N@@H+]1CCCn1c(-c2ccc[nH]2)nnc1N1CCO[C@H](C#N)C1 ZINC001503361679 1070610447 /nfs/dbraw/zinc/61/04/47/1070610447.db2.gz XULPDSLHUGYACM-SJLPKXTDSA-N 1 0 426.525 0.945 20 30 ICEDRO CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCCn1c(-c2ccc[nH]2)nnc1N1CCO[C@@H](C#N)C1 ZINC001503361681 1070611487 /nfs/dbraw/zinc/61/14/87/1070611487.db2.gz XULPDSLHUGYACM-WMZOPIPTSA-N 1 0 426.525 0.945 20 30 ICEDRO C[NH+](C)CCOc1ccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)cc1 ZINC001503401063 1070634643 /nfs/dbraw/zinc/63/46/43/1070634643.db2.gz VVLPSSNQMQMWFC-MOPGFXCFSA-N 1 0 439.520 0.947 20 30 ICEDRO C[NH+](C)CCOc1ccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)cc1 ZINC001503401064 1070634665 /nfs/dbraw/zinc/63/46/65/1070634665.db2.gz VVLPSSNQMQMWFC-OALUTQOASA-N 1 0 439.520 0.947 20 30 ICEDRO C[NH+](C)CCOc1ccc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)cc1 ZINC001503401065 1070634820 /nfs/dbraw/zinc/63/48/20/1070634820.db2.gz VVLPSSNQMQMWFC-RBUKOAKNSA-N 1 0 439.520 0.947 20 30 ICEDRO C[NH+](C)CCOc1ccc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)cc1 ZINC001503401066 1070634908 /nfs/dbraw/zinc/63/49/08/1070634908.db2.gz VVLPSSNQMQMWFC-RTBURBONSA-N 1 0 439.520 0.947 20 30 ICEDRO C[NH+](C)CCOCCn1c(COc2ccc(C#N)cc2)nnc1N1CCNC(=O)CC1 ZINC001503403649 1070635718 /nfs/dbraw/zinc/63/57/18/1070635718.db2.gz WLDYEPRDIYXUDG-UHFFFAOYSA-N 1 0 427.509 0.633 20 30 ICEDRO CN1C[C@H]2CN(c3nnc(-c4cccc(C#N)c4)n3CCOCC[NH+](C)C)CCN2C1=O ZINC001503404086 1070636428 /nfs/dbraw/zinc/63/64/28/1070636428.db2.gz YBPXEAHJPTWEHN-IBGZPJMESA-N 1 0 438.536 0.951 20 30 ICEDRO CN1C[C@@H]2CN(c3nnc(-c4cccc(C#N)c4)n3CCOCC[NH+](C)C)CCN2C1=O ZINC001503404089 1070636713 /nfs/dbraw/zinc/63/67/13/1070636713.db2.gz YBPXEAHJPTWEHN-LJQANCHMSA-N 1 0 438.536 0.951 20 30 ICEDRO C[NH+](C)CCOCCn1c(-c2n[nH]c(=O)c3ccccc32)nnc1N1CCO[C@@H](C#N)C1 ZINC001503405044 1070637557 /nfs/dbraw/zinc/63/75/57/1070637557.db2.gz RJYGNVXVWQUDOQ-HNNXBMFYSA-N 1 0 438.492 0.901 20 30 ICEDRO C[NH+](C)CCOCCn1c(-c2n[nH]c(=O)c3ccccc32)nnc1N1CCO[C@H](C#N)C1 ZINC001503405056 1070637626 /nfs/dbraw/zinc/63/76/26/1070637626.db2.gz RJYGNVXVWQUDOQ-OAHLLOKOSA-N 1 0 438.492 0.901 20 30 ICEDRO C[N@@H+]1CC[C@](O)(Cn2c(-c3ccc(C#N)cc3)nnc2N2CC[C@H](S(C)(=O)=O)C2)C1 ZINC001503680613 1070716877 /nfs/dbraw/zinc/71/68/77/1070716877.db2.gz XLTKTSRHMSBMCN-FXAWDEMLSA-N 1 0 430.534 0.507 20 30 ICEDRO C[N@@H+]1CC[C@@](O)(Cn2c(-c3ccc(C#N)cc3)nnc2N2CC[C@H](S(C)(=O)=O)C2)C1 ZINC001503680616 1070716985 /nfs/dbraw/zinc/71/69/85/1070716985.db2.gz XLTKTSRHMSBMCN-PXNSSMCTSA-N 1 0 430.534 0.507 20 30 ICEDRO C[N@@H+]1CC[C@@](O)(Cn2c(-c3ccc(C#N)cc3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)C1 ZINC001503680618 1070717170 /nfs/dbraw/zinc/71/71/70/1070717170.db2.gz XLTKTSRHMSBMCN-XLIONFOSSA-N 1 0 430.534 0.507 20 30 ICEDRO C[N@@H+]1CC[C@](O)(Cn2c(-c3ccc(C#N)cc3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)C1 ZINC001503680621 1070716912 /nfs/dbraw/zinc/71/69/12/1070716912.db2.gz XLTKTSRHMSBMCN-YLJYHZDGSA-N 1 0 430.534 0.507 20 30 ICEDRO CNC(=O)N1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCOCC[NH+](C)C)CC1 ZINC001503822902 1070801254 /nfs/dbraw/zinc/80/12/54/1070801254.db2.gz PMCDFVHTDUFBEH-UHFFFAOYSA-N 1 0 426.525 0.856 20 30 ICEDRO COc1cc(OC)cc(-c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@@]2(O)CC[N@H+](C)C2)c1 ZINC001504130339 1070877366 /nfs/dbraw/zinc/87/73/66/1070877366.db2.gz DRQHTKBURKGFKI-GHTZIAJQSA-N 1 0 428.493 0.758 20 30 ICEDRO COc1cc(OC)cc(-c2nnc(N3CCO[C@H](C#N)C3)n2C[C@]2(O)CC[N@H+](C)C2)c1 ZINC001504130343 1070877212 /nfs/dbraw/zinc/87/72/12/1070877212.db2.gz DRQHTKBURKGFKI-NQIIRXRSSA-N 1 0 428.493 0.758 20 30 ICEDRO COc1cc(OC)cc(-c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@]2(O)CC[N@H+](C)C2)c1 ZINC001504130345 1070876860 /nfs/dbraw/zinc/87/68/60/1070876860.db2.gz DRQHTKBURKGFKI-RXVVDRJESA-N 1 0 428.493 0.758 20 30 ICEDRO COc1cc(OC)cc(-c2nnc(N3CCO[C@H](C#N)C3)n2C[C@@]2(O)CC[N@H+](C)C2)c1 ZINC001504130347 1070877081 /nfs/dbraw/zinc/87/70/81/1070877081.db2.gz DRQHTKBURKGFKI-WIYYLYMNSA-N 1 0 428.493 0.758 20 30 ICEDRO COC1CC[NH+](C(C)(C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001504490960 1070904977 /nfs/dbraw/zinc/90/49/77/1070904977.db2.gz ADYVRGRPWMGNIQ-DLBZAZTESA-N 1 0 431.541 0.847 20 30 ICEDRO COC1CC[NH+](C(C)(C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001504490973 1070905014 /nfs/dbraw/zinc/90/50/14/1070905014.db2.gz ADYVRGRPWMGNIQ-IAGOWNOFSA-N 1 0 431.541 0.847 20 30 ICEDRO COC1CC[NH+](C(C)(C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001504490974 1070905046 /nfs/dbraw/zinc/90/50/46/1070905046.db2.gz ADYVRGRPWMGNIQ-IRXDYDNUSA-N 1 0 431.541 0.847 20 30 ICEDRO COC1CC[NH+](C(C)(C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001504490976 1070905623 /nfs/dbraw/zinc/90/56/23/1070905623.db2.gz ADYVRGRPWMGNIQ-SJORKVTESA-N 1 0 431.541 0.847 20 30 ICEDRO CNC(=O)CCCN(C)c1nnc(COc2ccc(C#N)cc2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001517568686 1070796869 /nfs/dbraw/zinc/79/68/69/1070796869.db2.gz WGOVZAAWHKNWTM-JOCHJYFZSA-N 1 0 441.536 0.758 20 30 ICEDRO CNC(=O)CCCN(C)c1nnc(COc2ccc(C#N)cc2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001517568688 1070797125 /nfs/dbraw/zinc/79/71/25/1070797125.db2.gz WGOVZAAWHKNWTM-QFIPXVFZSA-N 1 0 441.536 0.758 20 30 ICEDRO CNC(=O)N1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC[N@H+](C)CCOC)CC1 ZINC001517607472 1070819070 /nfs/dbraw/zinc/81/90/70/1070819070.db2.gz BQFXWTNKRRSDCU-UHFFFAOYSA-N 1 0 426.525 0.856 20 30 ICEDRO COc1ccc(-c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@@]2(O)CC[N@H+](C)C2)cc1OC ZINC001518166439 1070905770 /nfs/dbraw/zinc/90/57/70/1070905770.db2.gz IDFPTPCDBNTYRY-HRAATJIYSA-N 1 0 428.493 0.758 20 30 ICEDRO COc1ccc(-c2nnc(N3CCO[C@H](C#N)C3)n2C[C@]2(O)CC[N@H+](C)C2)cc1OC ZINC001518166453 1070905721 /nfs/dbraw/zinc/90/57/21/1070905721.db2.gz IDFPTPCDBNTYRY-IERDGZPVSA-N 1 0 428.493 0.758 20 30 ICEDRO COc1ccc(-c2nnc(N3CCO[C@H](C#N)C3)n2C[C@@]2(O)CC[N@H+](C)C2)cc1OC ZINC001518166455 1070905859 /nfs/dbraw/zinc/90/58/59/1070905859.db2.gz IDFPTPCDBNTYRY-IIBYNOLFSA-N 1 0 428.493 0.758 20 30 ICEDRO COc1ccc(-c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@]2(O)CC[N@H+](C)C2)cc1OC ZINC001518166457 1070905782 /nfs/dbraw/zinc/90/57/82/1070905782.db2.gz IDFPTPCDBNTYRY-KKSFZXQISA-N 1 0 428.493 0.758 20 30 ICEDRO COCC[N@H+](C)CCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 ZINC001519110434 1071005240 /nfs/dbraw/zinc/00/52/40/1071005240.db2.gz CSASIVMJFWRUFV-IBGZPJMESA-N 1 0 444.584 0.659 20 30 ICEDRO 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ZINC001539017299 1071557752 /nfs/dbraw/zinc/55/77/52/1071557752.db2.gz ZFBONTAYJIHQCA-IAGOWNOFSA-N 1 0 426.587 0.801 20 30 ICEDRO C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@@H+](CC)CCC ZINC001539017300 1071558209 /nfs/dbraw/zinc/55/82/09/1071558209.db2.gz ZFBONTAYJIHQCA-IRXDYDNUSA-N 1 0 426.587 0.801 20 30 ICEDRO C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@@H+](CC)CCC ZINC001539017301 1071558272 /nfs/dbraw/zinc/55/82/72/1071558272.db2.gz ZFBONTAYJIHQCA-SJORKVTESA-N 1 0 426.587 0.801 20 30 ICEDRO C#C[C@@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1Cc1nnn(C)n1 ZINC001539025719 1071558176 /nfs/dbraw/zinc/55/81/76/1071558176.db2.gz LVPBLZMQCIRAGP-GOSISDBHSA-N 1 0 434.552 0.673 20 30 ICEDRO C#C[C@H](C)N(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1Cc1nnn(C)n1 ZINC001539025720 1071558299 /nfs/dbraw/zinc/55/82/99/1071558299.db2.gz LVPBLZMQCIRAGP-SFHVURJKSA-N 1 0 434.552 0.673 20 30 ICEDRO C#Cc1cccc(NC(=O)CN(C)c2nnc(COCC)n2C[C@@]2(O)CC[N@H+](C)C2)c1 ZINC001539046142 1071559231 /nfs/dbraw/zinc/55/92/31/1071559231.db2.gz NWDFLSKSIWYZJP-JOCHJYFZSA-N 1 0 426.521 0.937 20 30 ICEDRO C#Cc1cccc(NC(=O)CN(C)c2nnc(COCC)n2C[C@]2(O)CC[N@H+](C)C2)c1 ZINC001539046145 1071559972 /nfs/dbraw/zinc/55/99/72/1071559972.db2.gz NWDFLSKSIWYZJP-QFIPXVFZSA-N 1 0 426.521 0.937 20 30 ICEDRO C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[NH+](C(C)C)CC1 ZINC001539072839 1071561196 /nfs/dbraw/zinc/56/11/96/1071561196.db2.gz XBAAVVLWNWZTDD-GOSISDBHSA-N 1 0 438.598 0.945 20 30 ICEDRO C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[NH+](C(C)C)CC1 ZINC001539072840 1071561277 /nfs/dbraw/zinc/56/12/77/1071561277.db2.gz XBAAVVLWNWZTDD-SFHVURJKSA-N 1 0 438.598 0.945 20 30 ICEDRO C#CCCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC001539085133 1071561332 /nfs/dbraw/zinc/56/13/32/1071561332.db2.gz GZGOIMHCELQLTE-UHFFFAOYSA-N 1 0 427.553 0.672 20 30 ICEDRO C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](N2CC[NH+](CC)CC2)C1 ZINC001539094178 1071561758 /nfs/dbraw/zinc/56/17/58/1071561758.db2.gz MKDFQORMPCBASI-MSOLQXFVSA-N 1 0 437.614 0.518 20 30 ICEDRO C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](N2CC[NH+](CC)CC2)C1 ZINC001539094179 1071562019 /nfs/dbraw/zinc/56/20/19/1071562019.db2.gz MKDFQORMPCBASI-QZTJIDSGSA-N 1 0 437.614 0.518 20 30 ICEDRO C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](N2CC[NH+](CC)CC2)C1 ZINC001539094180 1071562077 /nfs/dbraw/zinc/56/20/77/1071562077.db2.gz MKDFQORMPCBASI-ROUUACIJSA-N 1 0 437.614 0.518 20 30 ICEDRO C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](N2CC[NH+](CC)CC2)C1 ZINC001539094181 1071561932 /nfs/dbraw/zinc/56/19/32/1071561932.db2.gz MKDFQORMPCBASI-ZWKOTPCHSA-N 1 0 437.614 0.518 20 30 ICEDRO C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[NH+](CC(C)C)CC1 ZINC001539125356 1071563562 /nfs/dbraw/zinc/56/35/62/1071563562.db2.gz LCYQQLNYJOWDLM-GOSISDBHSA-N 1 0 438.598 0.802 20 30 ICEDRO C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[NH+](CC(C)C)CC1 ZINC001539125357 1071564165 /nfs/dbraw/zinc/56/41/65/1071564165.db2.gz LCYQQLNYJOWDLM-SFHVURJKSA-N 1 0 438.598 0.802 20 30 ICEDRO C#CCCCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)C[NH+](CC)CC)CC1 ZINC001539132172 1071564181 /nfs/dbraw/zinc/56/41/81/1071564181.db2.gz GCEDFNRZROWGEQ-UHFFFAOYSA-N 1 0 429.569 0.804 20 30 ICEDRO C#CCN(C)c1nnc(C(=O)Nc2ccccn2)n1CCC[N@H+]1CCC[C@H]1C(=O)N(C)C ZINC001539145249 1071564637 /nfs/dbraw/zinc/56/46/37/1071564637.db2.gz HLLNGJSELJUFEZ-KRWDZBQOSA-N 1 0 438.536 0.938 20 30 ICEDRO C#CCN(C)c1nnc(C(=O)Nc2ccccn2)n1CCC[N@H+]1CCC[C@@H]1C(=O)N(C)C ZINC001539145252 1071564823 /nfs/dbraw/zinc/56/48/23/1071564823.db2.gz HLLNGJSELJUFEZ-QGZVFWFLSA-N 1 0 438.536 0.938 20 30 ICEDRO C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1([NH+]2CCOCC2)CCCCC1 ZINC001539148816 1071565344 /nfs/dbraw/zinc/56/53/44/1071565344.db2.gz OAGWDGBMFCMKCL-KRWDZBQOSA-N 1 0 438.598 0.993 20 30 ICEDRO C#CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1([NH+]2CCOCC2)CCCCC1 ZINC001539148818 1071565472 /nfs/dbraw/zinc/56/54/72/1071565472.db2.gz OAGWDGBMFCMKCL-QGZVFWFLSA-N 1 0 438.598 0.993 20 30 ICEDRO C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCCC[C@H]1CC ZINC001539177673 1071567083 /nfs/dbraw/zinc/56/70/83/1071567083.db2.gz ATPKMIHIFUOLSL-MSOLQXFVSA-N 1 0 438.598 0.945 20 30 ICEDRO C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCCC[C@H]1CC ZINC001539177674 1071567062 /nfs/dbraw/zinc/56/70/62/1071567062.db2.gz ATPKMIHIFUOLSL-QZTJIDSGSA-N 1 0 438.598 0.945 20 30 ICEDRO C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCCC[C@@H]1CC ZINC001539177675 1071567201 /nfs/dbraw/zinc/56/72/01/1071567201.db2.gz ATPKMIHIFUOLSL-ROUUACIJSA-N 1 0 438.598 0.945 20 30 ICEDRO C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+]1CCCC[C@@H]1CC ZINC001539177676 1071567258 /nfs/dbraw/zinc/56/72/58/1071567258.db2.gz ATPKMIHIFUOLSL-ZWKOTPCHSA-N 1 0 438.598 0.945 20 30 ICEDRO C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](c1ccccc1)[NH+](C)C ZINC001539179632 1071567806 /nfs/dbraw/zinc/56/78/06/1071567806.db2.gz QPQFBXDFZVASPH-MOPGFXCFSA-N 1 0 446.577 0.983 20 30 ICEDRO C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](c1ccccc1)[NH+](C)C ZINC001539179634 1071567693 /nfs/dbraw/zinc/56/76/93/1071567693.db2.gz QPQFBXDFZVASPH-OALUTQOASA-N 1 0 446.577 0.983 20 30 ICEDRO C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](c1ccccc1)[NH+](C)C ZINC001539179636 1071567907 /nfs/dbraw/zinc/56/79/07/1071567907.db2.gz QPQFBXDFZVASPH-RBUKOAKNSA-N 1 0 446.577 0.983 20 30 ICEDRO C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](c1ccccc1)[NH+](C)C ZINC001539179638 1071567793 /nfs/dbraw/zinc/56/77/93/1071567793.db2.gz QPQFBXDFZVASPH-RTBURBONSA-N 1 0 446.577 0.983 20 30 ICEDRO C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(C[NH+](C)C)c1 ZINC001539179957 1071568304 /nfs/dbraw/zinc/56/83/04/1071568304.db2.gz UPQAMRZTJQXHNQ-IBGZPJMESA-N 1 0 446.577 0.790 20 30 ICEDRO C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(C[NH+](C)C)c1 ZINC001539179959 1071568346 /nfs/dbraw/zinc/56/83/46/1071568346.db2.gz UPQAMRZTJQXHNQ-LJQANCHMSA-N 1 0 446.577 0.790 20 30 ICEDRO C#CCN(c1nnc(C(=O)NC(C)C)n1CCC[NH+]1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC001539204033 1071570843 /nfs/dbraw/zinc/57/08/43/1071570843.db2.gz XZVLFXFQBPSDIL-KRWDZBQOSA-N 1 0 436.582 0.529 20 30 ICEDRO C#CCN(c1nnc(C(=O)NC(C)C)n1CCC[NH+]1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC001539204034 1071570795 /nfs/dbraw/zinc/57/07/95/1071570795.db2.gz XZVLFXFQBPSDIL-QGZVFWFLSA-N 1 0 436.582 0.529 20 30 ICEDRO C#CCN(c1nnc(-c2ccccc2C)n1C[C@]1(O)CC[N@@H+](C)C1)[C@H]1CCS(=O)(=O)C1 ZINC001539210965 1071571759 /nfs/dbraw/zinc/57/17/59/1071571759.db2.gz IJSLMJWGUYLMPS-AVRDEDQJSA-N 1 0 443.573 0.947 20 30 ICEDRO C#CCN(c1nnc(-c2ccccc2C)n1C[C@]1(O)CC[N@@H+](C)C1)[C@@H]1CCS(=O)(=O)C1 ZINC001539210986 1071572346 /nfs/dbraw/zinc/57/23/46/1071572346.db2.gz IJSLMJWGUYLMPS-GCJKJVERSA-N 1 0 443.573 0.947 20 30 ICEDRO C#CCN(c1nnc(-c2ccccc2C)n1C[C@@]1(O)CC[N@@H+](C)C1)[C@H]1CCS(=O)(=O)C1 ZINC001539210988 1071572376 /nfs/dbraw/zinc/57/23/76/1071572376.db2.gz IJSLMJWGUYLMPS-PGRDOPGGSA-N 1 0 443.573 0.947 20 30 ICEDRO C#CCN(c1nnc(-c2ccccc2C)n1C[C@@]1(O)CC[N@@H+](C)C1)[C@@H]1CCS(=O)(=O)C1 ZINC001539210990 1071572318 /nfs/dbraw/zinc/57/23/18/1071572318.db2.gz IJSLMJWGUYLMPS-XMSQKQJNSA-N 1 0 443.573 0.947 20 30 ICEDRO C#CCN(c1nnc(-c2ccccn2)n1C[C@]1(O)CC[N@@H+](C)C1)[C@H]1CCS(=O)(=O)C1 ZINC001539211934 1071572664 /nfs/dbraw/zinc/57/26/64/1071572664.db2.gz QECFTKLXLBAVDE-JXFKEZNVSA-N 1 0 430.534 0.033 20 30 ICEDRO C#CCN(c1nnc(-c2ccccn2)n1C[C@@]1(O)CC[N@@H+](C)C1)[C@H]1CCS(=O)(=O)C1 ZINC001539211936 1071572891 /nfs/dbraw/zinc/57/28/91/1071572891.db2.gz QECFTKLXLBAVDE-OXJNMPFZSA-N 1 0 430.534 0.033 20 30 ICEDRO C#CCN(c1nnc(-c2ccccn2)n1C[C@@]1(O)CC[N@@H+](C)C1)[C@@H]1CCS(=O)(=O)C1 ZINC001539211938 1071572843 /nfs/dbraw/zinc/57/28/43/1071572843.db2.gz QECFTKLXLBAVDE-OXQOHEQNSA-N 1 0 430.534 0.033 20 30 ICEDRO C#CCN(c1nnc(-c2ccccn2)n1C[C@]1(O)CC[N@@H+](C)C1)[C@@H]1CCS(=O)(=O)C1 ZINC001539211940 1071572794 /nfs/dbraw/zinc/57/27/94/1071572794.db2.gz QECFTKLXLBAVDE-UZLBHIALSA-N 1 0 430.534 0.033 20 30 ICEDRO C#CCN(c1nnc(-c2ccc[nH]2)n1CCC[NH+]1CCC(O)CC1)[C@H]1CCS(=O)(=O)C1 ZINC001539215426 1071573575 /nfs/dbraw/zinc/57/35/75/1071573575.db2.gz BQFYHRMGPJVOLS-KRWDZBQOSA-N 1 0 446.577 0.747 20 30 ICEDRO C#CCN(c1nnc(-c2ccc[nH]2)n1CCC[NH+]1CCC(O)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC001539215427 1071573444 /nfs/dbraw/zinc/57/34/44/1071573444.db2.gz BQFYHRMGPJVOLS-QGZVFWFLSA-N 1 0 446.577 0.747 20 30 ICEDRO C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@H](C)[N@H+](C)C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC001539215784 1071573591 /nfs/dbraw/zinc/57/35/91/1071573591.db2.gz JEJJICUXTIYXRO-CRAIPNDOSA-N 1 0 431.566 0.788 20 30 ICEDRO C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@H](C)[N@H+](C)C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC001539215785 1071573468 /nfs/dbraw/zinc/57/34/68/1071573468.db2.gz JEJJICUXTIYXRO-MAUKXSAKSA-N 1 0 431.566 0.788 20 30 ICEDRO C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@H](C)[N@H+](C)C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC001539215786 1071573380 /nfs/dbraw/zinc/57/33/80/1071573380.db2.gz JEJJICUXTIYXRO-QAPCUYQASA-N 1 0 431.566 0.788 20 30 ICEDRO C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@H](C)[N@H+](C)C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC001539215787 1071573508 /nfs/dbraw/zinc/57/35/08/1071573508.db2.gz JEJJICUXTIYXRO-YJBOKZPZSA-N 1 0 431.566 0.788 20 30 ICEDRO C#CCN(c1nnc(CC)n1CCCC[NH+]1CCN(CC)CC1)[C@H]1CCS(=O)(=O)C1 ZINC001539219251 1071574909 /nfs/dbraw/zinc/57/49/09/1071574909.db2.gz HOZZRZXFPWKFQF-IBGZPJMESA-N 1 0 436.626 0.885 20 30 ICEDRO C#CCN(c1nnc(CC)n1CCCC[NH+]1CCN(CC)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC001539219252 1071574959 /nfs/dbraw/zinc/57/49/59/1071574959.db2.gz HOZZRZXFPWKFQF-LJQANCHMSA-N 1 0 436.626 0.885 20 30 ICEDRO C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC[N@@H+](CC)C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC001539221455 1071575515 /nfs/dbraw/zinc/57/55/15/1071575515.db2.gz OMPCZYSWBMONCA-DLBZAZTESA-N 1 0 434.566 0.340 20 30 ICEDRO C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC[N@@H+](CC)C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC001539221458 1071575569 /nfs/dbraw/zinc/57/55/69/1071575569.db2.gz OMPCZYSWBMONCA-IAGOWNOFSA-N 1 0 434.566 0.340 20 30 ICEDRO C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC[N@@H+](CC)C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC001539221460 1071575536 /nfs/dbraw/zinc/57/55/36/1071575536.db2.gz OMPCZYSWBMONCA-IRXDYDNUSA-N 1 0 434.566 0.340 20 30 ICEDRO C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC[N@@H+](CC)C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC001539221462 1071575381 /nfs/dbraw/zinc/57/53/81/1071575381.db2.gz OMPCZYSWBMONCA-SJORKVTESA-N 1 0 434.566 0.340 20 30 ICEDRO C#CCN(c1nnc(CN2CCCC2=O)n1C[C@@H](C1CC1)[NH+](C)C)[C@@H]1CCS(=O)(=O)C1 ZINC001539229418 1071577598 /nfs/dbraw/zinc/57/75/98/1071577598.db2.gz CKQSZOOWJUSRHZ-MSOLQXFVSA-N 1 0 448.593 0.367 20 30 ICEDRO C#CCN(c1nnc(CN2CCCC2=O)n1C[C@H](C1CC1)[NH+](C)C)[C@@H]1CCS(=O)(=O)C1 ZINC001539229419 1071577425 /nfs/dbraw/zinc/57/74/25/1071577425.db2.gz CKQSZOOWJUSRHZ-QZTJIDSGSA-N 1 0 448.593 0.367 20 30 ICEDRO C#CCN(c1nnc(CN2CCCC2=O)n1C[C@@H](C1CC1)[NH+](C)C)[C@H]1CCS(=O)(=O)C1 ZINC001539229420 1071577621 /nfs/dbraw/zinc/57/76/21/1071577621.db2.gz CKQSZOOWJUSRHZ-ROUUACIJSA-N 1 0 448.593 0.367 20 30 ICEDRO C#CCN(c1nnc(CN2CCCC2=O)n1C[C@H](C1CC1)[NH+](C)C)[C@H]1CCS(=O)(=O)C1 ZINC001539229421 1071577451 /nfs/dbraw/zinc/57/74/51/1071577451.db2.gz CKQSZOOWJUSRHZ-ZWKOTPCHSA-N 1 0 448.593 0.367 20 30 ICEDRO C#CCN(c1nnc(COCC)n1C[C@@]1([NH+](C)C)CCSC1)[C@@H]1CCS(=O)(=O)C1 ZINC001539231519 1071578503 /nfs/dbraw/zinc/57/85/03/1071578503.db2.gz SWIDSPDPGOAKEX-APWZRJJASA-N 1 0 441.623 0.879 20 30 ICEDRO C#CCN(c1nnc(COCC)n1C[C@@]1([NH+](C)C)CCSC1)[C@H]1CCS(=O)(=O)C1 ZINC001539231522 1071578394 /nfs/dbraw/zinc/57/83/94/1071578394.db2.gz SWIDSPDPGOAKEX-LPHOPBHVSA-N 1 0 441.623 0.879 20 30 ICEDRO C#CCN(c1nnc(COCC)n1C[C@]1([NH+](C)C)CCSC1)[C@H]1CCS(=O)(=O)C1 ZINC001539231525 1071578442 /nfs/dbraw/zinc/57/84/42/1071578442.db2.gz SWIDSPDPGOAKEX-QFBILLFUSA-N 1 0 441.623 0.879 20 30 ICEDRO C#CCN(c1nnc(COCC)n1C[C@]1([NH+](C)C)CCSC1)[C@@H]1CCS(=O)(=O)C1 ZINC001539231528 1071578376 /nfs/dbraw/zinc/57/83/76/1071578376.db2.gz SWIDSPDPGOAKEX-VQIMIIECSA-N 1 0 441.623 0.879 20 30 ICEDRO C#CCN(CC#C)c1nnc(C(=O)N2CCCC2)n1CCC[N@H+]1CCC[C@H]1C(=O)N(C)C ZINC001539231867 1071578582 /nfs/dbraw/zinc/57/85/82/1071578582.db2.gz XYFFIIZMBZLXRA-IBGZPJMESA-N 1 0 439.564 0.530 20 30 ICEDRO C#CCN(CC#C)c1nnc(C(=O)N2CCCC2)n1CCC[N@H+]1CCC[C@@H]1C(=O)N(C)C ZINC001539231868 1071578530 /nfs/dbraw/zinc/57/85/30/1071578530.db2.gz XYFFIIZMBZLXRA-LJQANCHMSA-N 1 0 439.564 0.530 20 30 ICEDRO C#CCN(CC#C)c1nnc(-c2nn(C)c(=O)c3ccccc32)n1CCOCC[NH+](C)C ZINC001539257783 1071579611 /nfs/dbraw/zinc/57/96/11/1071579611.db2.gz NWDKVZNHHBVITP-UHFFFAOYSA-N 1 0 433.516 0.843 20 30 ICEDRO C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCCN1CC[NH+](CC)CC1 ZINC001539265475 1071580295 /nfs/dbraw/zinc/58/02/95/1071580295.db2.gz GKINXBOAXVYOBL-FQEVSTJZSA-N 1 0 446.621 0.671 20 30 ICEDRO C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCCN1CC[NH+](CC)CC1 ZINC001539265476 1071580276 /nfs/dbraw/zinc/58/02/76/1071580276.db2.gz GKINXBOAXVYOBL-HXUWFJFHSA-N 1 0 446.621 0.671 20 30 ICEDRO C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC[N@H+]1CC ZINC001539267151 1071581240 /nfs/dbraw/zinc/58/12/40/1071581240.db2.gz WWJVTALMXCSTKM-MSOLQXFVSA-N 1 0 434.566 0.168 20 30 ICEDRO C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC[N@H+]1CC ZINC001539267153 1071581069 /nfs/dbraw/zinc/58/10/69/1071581069.db2.gz WWJVTALMXCSTKM-QZTJIDSGSA-N 1 0 434.566 0.168 20 30 ICEDRO C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCC[N@H+]1CC ZINC001539267155 1071581131 /nfs/dbraw/zinc/58/11/31/1071581131.db2.gz WWJVTALMXCSTKM-ROUUACIJSA-N 1 0 434.566 0.168 20 30 ICEDRO C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCC[N@H+]1CC ZINC001539267159 1071581085 /nfs/dbraw/zinc/58/10/85/1071581085.db2.gz WWJVTALMXCSTKM-ZWKOTPCHSA-N 1 0 434.566 0.168 20 30 ICEDRO C#CCN(CC#C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1Cc1cnnn1C ZINC001539273540 1071581184 /nfs/dbraw/zinc/58/11/84/1071581184.db2.gz WRTVSANFBGOITA-UHFFFAOYSA-N 1 0 443.559 0.892 20 30 ICEDRO C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](C)N1CC[NH+](CC)CC1 ZINC001539295781 1071582191 /nfs/dbraw/zinc/58/21/91/1071582191.db2.gz GAVVLHGIFPHMIV-MOPGFXCFSA-N 1 0 449.625 0.377 20 30 ICEDRO C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](C)N1CC[NH+](CC)CC1 ZINC001539295782 1071582255 /nfs/dbraw/zinc/58/22/55/1071582255.db2.gz GAVVLHGIFPHMIV-OALUTQOASA-N 1 0 449.625 0.377 20 30 ICEDRO C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H](C)N1CC[NH+](CC)CC1 ZINC001539295783 1071582343 /nfs/dbraw/zinc/58/23/43/1071582343.db2.gz GAVVLHGIFPHMIV-RBUKOAKNSA-N 1 0 449.625 0.377 20 30 ICEDRO C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H](C)N1CC[NH+](CC)CC1 ZINC001539295784 1071582322 /nfs/dbraw/zinc/58/23/22/1071582322.db2.gz GAVVLHGIFPHMIV-RTBURBONSA-N 1 0 449.625 0.377 20 30 ICEDRO C#CCN(CCOC)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001539400028 1071587131 /nfs/dbraw/zinc/58/71/31/1071587131.db2.gz YACFPICJAVMXDA-NRFANRHFSA-N 1 0 447.561 0.501 20 30 ICEDRO C#CCN(CCOC)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001539400029 1071587049 /nfs/dbraw/zinc/58/70/49/1071587049.db2.gz YACFPICJAVMXDA-OAQYLSRUSA-N 1 0 447.561 0.501 20 30 ICEDRO C#CCN(CCOC)c1nnc(CNC(=O)c2cccs2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001539420094 1071588399 /nfs/dbraw/zinc/58/83/99/1071588399.db2.gz BBBMEUUJSAZKKP-FQEVSTJZSA-N 1 0 432.550 0.422 20 30 ICEDRO C#CCN(CCOC)c1nnc(CNC(=O)c2cccs2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001539420095 1071588936 /nfs/dbraw/zinc/58/89/36/1071588936.db2.gz BBBMEUUJSAZKKP-HXUWFJFHSA-N 1 0 432.550 0.422 20 30 ICEDRO C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2([NH+](C)C)CCSC2)CC1 ZINC001539427884 1071589567 /nfs/dbraw/zinc/58/95/67/1071589567.db2.gz JSDGWQPKKKUIDS-NRFANRHFSA-N 1 0 431.610 0.707 20 30 ICEDRO C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@]2([NH+](C)C)CCSC2)CC1 ZINC001539427887 1071589676 /nfs/dbraw/zinc/58/96/76/1071589676.db2.gz JSDGWQPKKKUIDS-OAQYLSRUSA-N 1 0 431.610 0.707 20 30 ICEDRO C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H](C)N2CC[NH+](CC)CC2)CC1 ZINC001539427974 1071589533 /nfs/dbraw/zinc/58/95/33/1071589533.db2.gz KZMAEQSSXIRBHD-FQEVSTJZSA-N 1 0 442.612 0.295 20 30 ICEDRO C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H](C)N2CC[NH+](CC)CC2)CC1 ZINC001539427975 1071589346 /nfs/dbraw/zinc/58/93/46/1071589346.db2.gz KZMAEQSSXIRBHD-HXUWFJFHSA-N 1 0 442.612 0.295 20 30 ICEDRO C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCN2CC[N@@H+](C)C(C)(C)C2)CC1 ZINC001539428765 1071589394 /nfs/dbraw/zinc/58/93/94/1071589394.db2.gz WMCMEKHWYDSFTN-UHFFFAOYSA-N 1 0 442.612 0.295 20 30 ICEDRO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[N@@H+]2CCC[C@@H](C)C2)CC1 ZINC001539429722 1071590396 /nfs/dbraw/zinc/59/03/96/1071590396.db2.gz CCMLJVXJAPHELO-MSOLQXFVSA-N 1 0 437.614 0.375 20 30 ICEDRO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[N@@H+]2CCC[C@@H](C)C2)CC1 ZINC001539429732 1071590274 /nfs/dbraw/zinc/59/02/74/1071590274.db2.gz CCMLJVXJAPHELO-QZTJIDSGSA-N 1 0 437.614 0.375 20 30 ICEDRO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[N@@H+]2CCC[C@H](C)C2)CC1 ZINC001539429734 1071589985 /nfs/dbraw/zinc/58/99/85/1071589985.db2.gz CCMLJVXJAPHELO-ROUUACIJSA-N 1 0 437.614 0.375 20 30 ICEDRO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[N@@H+]2CCC[C@H](C)C2)CC1 ZINC001539429735 1071590163 /nfs/dbraw/zinc/59/01/63/1071590163.db2.gz CCMLJVXJAPHELO-ZWKOTPCHSA-N 1 0 437.614 0.375 20 30 ICEDRO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[N@H+](C)C2CCCC2)CC1 ZINC001539432294 1071592252 /nfs/dbraw/zinc/59/22/52/1071592252.db2.gz ZRVHNDMDDCIGPC-KRWDZBQOSA-N 1 0 437.614 0.518 20 30 ICEDRO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[N@H+](C)C2CCCC2)CC1 ZINC001539432296 1071592081 /nfs/dbraw/zinc/59/20/81/1071592081.db2.gz ZRVHNDMDDCIGPC-QGZVFWFLSA-N 1 0 437.614 0.518 20 30 ICEDRO C#CCN1CCN(c2nnc(-c3ccc(OC)c(OC)c3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001539436464 1071591986 /nfs/dbraw/zinc/59/19/86/1071591986.db2.gz TUVVPLCPIRJYPT-HSZRJFAPSA-N 1 0 440.548 0.784 20 30 ICEDRO C#CCN1CCN(c2nnc(-c3ccc(OC)c(OC)c3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001539436465 1071592186 /nfs/dbraw/zinc/59/21/86/1071592186.db2.gz TUVVPLCPIRJYPT-QHCPKHFHSA-N 1 0 440.548 0.784 20 30 ICEDRO C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2CCN2CC[N@H+](C)C(C)(C)C2)CC1 ZINC001539443950 1071592544 /nfs/dbraw/zinc/59/25/44/1071592544.db2.gz BZJJUEGYFNSERT-UHFFFAOYSA-N 1 0 425.585 0.460 20 30 ICEDRO C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2C[C@H](C)N2CC[NH+](CC)CC2)CC1 ZINC001539444714 1071592605 /nfs/dbraw/zinc/59/26/05/1071592605.db2.gz SZDQBWCXIMOJOX-IBGZPJMESA-N 1 0 425.585 0.460 20 30 ICEDRO C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@H](C)N2CC[NH+](CC)CC2)CC1 ZINC001539444717 1071592748 /nfs/dbraw/zinc/59/27/48/1071592748.db2.gz SZDQBWCXIMOJOX-LJQANCHMSA-N 1 0 425.585 0.460 20 30 ICEDRO C#CCN1CCN(c2nnc(-c3cnccn3)n2C[C@@H](C)C[NH+]2CCN(CC)CC2)CC1 ZINC001539445939 1071592771 /nfs/dbraw/zinc/59/27/71/1071592771.db2.gz LCCGELJUAOWHOW-FQEVSTJZSA-N 1 0 437.596 0.764 20 30 ICEDRO C#CCN1CCN(c2nnc(-c3cnccn3)n2C[C@H](C)C[NH+]2CCN(CC)CC2)CC1 ZINC001539445940 1071592656 /nfs/dbraw/zinc/59/26/56/1071592656.db2.gz LCCGELJUAOWHOW-HXUWFJFHSA-N 1 0 437.596 0.764 20 30 ICEDRO C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(C)(C)[NH+]2CCC(OC)CC2)CC1 ZINC001539446139 1071593376 /nfs/dbraw/zinc/59/33/76/1071593376.db2.gz RUJAQSYATHTGBJ-IBGZPJMESA-N 1 0 443.596 0.874 20 30 ICEDRO C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC(C)(C)[NH+]2CCC(OC)CC2)CC1 ZINC001539446140 1071593416 /nfs/dbraw/zinc/59/34/16/1071593416.db2.gz RUJAQSYATHTGBJ-LJQANCHMSA-N 1 0 443.596 0.874 20 30 ICEDRO C#CCN1CCN(c2nnc(Cc3c(F)cccc3F)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539452169 1071593148 /nfs/dbraw/zinc/59/31/48/1071593148.db2.gz MVLFCGCDMQGLLD-JOCHJYFZSA-N 1 0 430.503 0.969 20 30 ICEDRO C#CCN1CCN(c2nnc(Cc3c(F)cccc3F)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539452170 1071593196 /nfs/dbraw/zinc/59/31/96/1071593196.db2.gz MVLFCGCDMQGLLD-QFIPXVFZSA-N 1 0 430.503 0.969 20 30 ICEDRO C#CCN1CCN(c2nnc(COc3ccccc3F)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539462807 1071594931 /nfs/dbraw/zinc/59/49/31/1071594931.db2.gz ZRHVCAYMNKGQFC-JOCHJYFZSA-N 1 0 428.512 0.818 20 30 ICEDRO C#CCN1CCN(c2nnc(COc3ccccc3F)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539462808 1071595196 /nfs/dbraw/zinc/59/51/96/1071595196.db2.gz ZRHVCAYMNKGQFC-QFIPXVFZSA-N 1 0 428.512 0.818 20 30 ICEDRO C#CCN1CCN(c2nnc([C@H]3CCCO3)n2CCC[N@H+]2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001539462935 1071595013 /nfs/dbraw/zinc/59/50/13/1071595013.db2.gz QDVMRKZULUJOJS-VQTJNVASSA-N 1 0 443.596 0.828 20 30 ICEDRO C#CCN1CCN(c2nnc([C@H]3CCCO3)n2CCC[N@H+]2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001539462936 1071595112 /nfs/dbraw/zinc/59/51/12/1071595112.db2.gz QDVMRKZULUJOJS-WOJBJXKFSA-N 1 0 443.596 0.828 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CCC[NH+]2CCCC2)CC1 ZINC001539466598 1071595644 /nfs/dbraw/zinc/59/56/44/1071595644.db2.gz DCDZWKWFXBJGEL-UHFFFAOYSA-N 1 0 429.569 0.868 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H]2CC[N@@H+](CC)C2)CC1 ZINC001539467213 1071596157 /nfs/dbraw/zinc/59/61/57/1071596157.db2.gz OWTFSXXGACFCMT-KRWDZBQOSA-N 1 0 429.569 0.724 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@H]2CC[N@@H+](CC)C2)CC1 ZINC001539467214 1071596213 /nfs/dbraw/zinc/59/62/13/1071596213.db2.gz OWTFSXXGACFCMT-QGZVFWFLSA-N 1 0 429.569 0.724 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@H](C)OCCOC)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001539469158 1071596045 /nfs/dbraw/zinc/59/60/45/1071596045.db2.gz OGFYPGPIVOHZSN-HTAPYJJXSA-N 1 0 448.568 0.035 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@H](C)OCCOC)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001539469160 1071596074 /nfs/dbraw/zinc/59/60/74/1071596074.db2.gz OGFYPGPIVOHZSN-JTSKRJEESA-N 1 0 448.568 0.035 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@@H](C)OCCOC)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001539469162 1071596269 /nfs/dbraw/zinc/59/62/69/1071596269.db2.gz OGFYPGPIVOHZSN-VGOFRKELSA-N 1 0 448.568 0.035 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@@H](C)OCCOC)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001539469164 1071596645 /nfs/dbraw/zinc/59/66/45/1071596645.db2.gz OGFYPGPIVOHZSN-VGSWGCGISA-N 1 0 448.568 0.035 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539470454 1071596770 /nfs/dbraw/zinc/59/67/70/1071596770.db2.gz QIYXTZGZPFBZRY-DEOSSOPVSA-N 1 0 447.543 0.849 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539470455 1071596683 /nfs/dbraw/zinc/59/66/83/1071596683.db2.gz QIYXTZGZPFBZRY-XMMPIXPASA-N 1 0 447.543 0.849 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(-c3ccc(C)o3)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539470751 1071596656 /nfs/dbraw/zinc/59/66/56/1071596656.db2.gz XZPUEMWWGCDGTM-JOCHJYFZSA-N 1 0 426.521 0.879 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(-c3ccc(C)o3)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539470752 1071596599 /nfs/dbraw/zinc/59/65/99/1071596599.db2.gz XZPUEMWWGCDGTM-QFIPXVFZSA-N 1 0 426.521 0.879 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539473818 1071596628 /nfs/dbraw/zinc/59/66/28/1071596628.db2.gz CIEMVCFRDMFFJC-DEOSSOPVSA-N 1 0 447.543 0.849 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539473819 1071596710 /nfs/dbraw/zinc/59/67/10/1071596710.db2.gz CIEMVCFRDMFFJC-XMMPIXPASA-N 1 0 447.543 0.849 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(-c3cccn3C)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001539475610 1071597224 /nfs/dbraw/zinc/59/72/24/1071597224.db2.gz JTTACIIVMXZFBR-JOCHJYFZSA-N 1 0 425.537 0.316 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(-c3cccn3C)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001539475611 1071597083 /nfs/dbraw/zinc/59/70/83/1071597083.db2.gz JTTACIIVMXZFBR-QFIPXVFZSA-N 1 0 425.537 0.316 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H](C)[NH+](CC)CC)CC1 ZINC001539476637 1071597100 /nfs/dbraw/zinc/59/71/00/1071597100.db2.gz CNVZOMMGAYGGIP-AEFFLSMTSA-N 1 0 429.569 0.925 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H](C)[NH+](CC)CC)CC1 ZINC001539476648 1071597130 /nfs/dbraw/zinc/59/71/30/1071597130.db2.gz CNVZOMMGAYGGIP-FUHWJXTLSA-N 1 0 429.569 0.925 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H](C)[NH+](CC)CC)CC1 ZINC001539476650 1071597032 /nfs/dbraw/zinc/59/70/32/1071597032.db2.gz CNVZOMMGAYGGIP-SJLPKXTDSA-N 1 0 429.569 0.925 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H](C)[NH+](CC)CC)CC1 ZINC001539476653 1071597072 /nfs/dbraw/zinc/59/70/72/1071597072.db2.gz CNVZOMMGAYGGIP-WMZOPIPTSA-N 1 0 429.569 0.925 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC[NH+]2CCC(C)CC2)CC1 ZINC001539477650 1071597477 /nfs/dbraw/zinc/59/74/77/1071597477.db2.gz UKWWVZAJYOICIX-IBGZPJMESA-N 1 0 441.580 0.927 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC[NH+]2CCC(C)CC2)CC1 ZINC001539477651 1071597566 /nfs/dbraw/zinc/59/75/66/1071597566.db2.gz UKWWVZAJYOICIX-LJQANCHMSA-N 1 0 441.580 0.927 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCC[N@H+]2CC)CC1 ZINC001539477676 1071597435 /nfs/dbraw/zinc/59/74/35/1071597435.db2.gz VMBFFLWVIMRZCK-MSOLQXFVSA-N 1 0 427.553 0.679 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCC[N@H+]2CC)CC1 ZINC001539477677 1071597589 /nfs/dbraw/zinc/59/75/89/1071597589.db2.gz VMBFFLWVIMRZCK-QZTJIDSGSA-N 1 0 427.553 0.679 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCC[N@H+]2CC)CC1 ZINC001539477678 1071598100 /nfs/dbraw/zinc/59/81/00/1071598100.db2.gz VMBFFLWVIMRZCK-ROUUACIJSA-N 1 0 427.553 0.679 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCC[N@H+]2CC)CC1 ZINC001539477679 1071597888 /nfs/dbraw/zinc/59/78/88/1071597888.db2.gz VMBFFLWVIMRZCK-ZWKOTPCHSA-N 1 0 427.553 0.679 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCC[NH+]2CCCC2)CC1 ZINC001539477718 1071598182 /nfs/dbraw/zinc/59/81/82/1071598182.db2.gz WQKMQUYUYIZHJP-GOSISDBHSA-N 1 0 427.553 0.681 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC[NH+]2CCCC2)CC1 ZINC001539477719 1071597993 /nfs/dbraw/zinc/59/79/93/1071597993.db2.gz WQKMQUYUYIZHJP-SFHVURJKSA-N 1 0 427.553 0.681 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539481230 1071598004 /nfs/dbraw/zinc/59/80/04/1071598004.db2.gz IYSHIEGCTRFZMR-AVRDEDQJSA-N 1 0 430.553 0.205 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCCOC3)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539481231 1071598144 /nfs/dbraw/zinc/59/81/44/1071598144.db2.gz IYSHIEGCTRFZMR-GCJKJVERSA-N 1 0 430.553 0.205 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539481232 1071598056 /nfs/dbraw/zinc/59/80/56/1071598056.db2.gz IYSHIEGCTRFZMR-PGRDOPGGSA-N 1 0 430.553 0.205 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCCOC3)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539481233 1071597920 /nfs/dbraw/zinc/59/79/20/1071597920.db2.gz IYSHIEGCTRFZMR-XMSQKQJNSA-N 1 0 430.553 0.205 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(Cc3ccncc3)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539484373 1071599027 /nfs/dbraw/zinc/59/90/27/1071599027.db2.gz MVGDRSKMGRPIIN-HSZRJFAPSA-N 1 0 437.548 0.296 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(Cc3ccncc3)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001539484374 1071599006 /nfs/dbraw/zinc/59/90/06/1071599006.db2.gz MVGDRSKMGRPIIN-QHCPKHFHSA-N 1 0 437.548 0.296 20 30 ICEDRO C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[N@@H+]2CCCC[C@H]2C1 ZINC001539496895 1071599984 /nfs/dbraw/zinc/59/99/84/1071599984.db2.gz JBFJXAKLPWKLBH-CVEARBPZSA-N 1 0 426.612 0.929 20 30 ICEDRO C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[N@@H+]2CCCC[C@H]2C1 ZINC001539496905 1071599928 /nfs/dbraw/zinc/59/99/28/1071599928.db2.gz JBFJXAKLPWKLBH-HOTGVXAUSA-N 1 0 426.612 0.929 20 30 ICEDRO C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC001539496907 1071600100 /nfs/dbraw/zinc/60/01/00/1071600100.db2.gz JBFJXAKLPWKLBH-HZPDHXFCSA-N 1 0 426.612 0.929 20 30 ICEDRO C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC001539496909 1071600083 /nfs/dbraw/zinc/60/00/83/1071600083.db2.gz JBFJXAKLPWKLBH-JKSUJKDBSA-N 1 0 426.612 0.929 20 30 ICEDRO C#CCSCCn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC001539517633 1071601671 /nfs/dbraw/zinc/60/16/71/1071601671.db2.gz QFOYSLNKTBMKAJ-MSOLQXFVSA-N 1 0 432.594 0.891 20 30 ICEDRO C#CCSCCn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC001539517634 1071601578 /nfs/dbraw/zinc/60/15/78/1071601578.db2.gz QFOYSLNKTBMKAJ-QZTJIDSGSA-N 1 0 432.594 0.891 20 30 ICEDRO C#CCSCCn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC001539517637 1071601731 /nfs/dbraw/zinc/60/17/31/1071601731.db2.gz QFOYSLNKTBMKAJ-ROUUACIJSA-N 1 0 432.594 0.891 20 30 ICEDRO C#CCSCCn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC001539517639 1071601624 /nfs/dbraw/zinc/60/16/24/1071601624.db2.gz QFOYSLNKTBMKAJ-ZWKOTPCHSA-N 1 0 432.594 0.891 20 30 ICEDRO C=C(C)COCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC001539723179 1071611788 /nfs/dbraw/zinc/61/17/88/1071611788.db2.gz ZYACKZWUEGITIC-UHFFFAOYSA-N 1 0 447.584 0.753 20 30 ICEDRO C=CCN(C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001540054477 1071624571 /nfs/dbraw/zinc/62/45/71/1071624571.db2.gz QEPIVWYLOFYSKK-FQEVSTJZSA-N 1 0 434.566 0.884 20 30 ICEDRO C=CCN(C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001540054482 1071624428 /nfs/dbraw/zinc/62/44/28/1071624428.db2.gz QEPIVWYLOFYSKK-HXUWFJFHSA-N 1 0 434.566 0.884 20 30 ICEDRO C=CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1([NH+](C)C)CCOCC1 ZINC001540201404 1071629546 /nfs/dbraw/zinc/62/95/46/1071629546.db2.gz SOOFQZHSWFYQHE-KRWDZBQOSA-N 1 0 441.598 0.930 20 30 ICEDRO C=CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1([NH+](C)C)CCOCC1 ZINC001540201405 1071629437 /nfs/dbraw/zinc/62/94/37/1071629437.db2.gz SOOFQZHSWFYQHE-QGZVFWFLSA-N 1 0 441.598 0.930 20 30 ICEDRO C=C(CC[NH+](C)C)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1 ZINC001540297525 1071632588 /nfs/dbraw/zinc/63/25/88/1071632588.db2.gz YMLYADIPEWMITO-UHFFFAOYSA-N 1 0 426.495 0.944 20 30 ICEDRO CC(C)[NH+]1CCN(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 ZINC001540647608 1071662260 /nfs/dbraw/zinc/66/22/60/1071662260.db2.gz CCZREWDGNUQKKR-UHFFFAOYSA-N 1 0 433.578 0.807 20 30 ICEDRO C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC001540869014 1071690954 /nfs/dbraw/zinc/69/09/54/1071690954.db2.gz ZHWLUFUIHMDIOL-FQEVSTJZSA-N 1 0 448.531 0.893 20 30 ICEDRO C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC001540869015 1071691056 /nfs/dbraw/zinc/69/10/56/1071691056.db2.gz ZHWLUFUIHMDIOL-HXUWFJFHSA-N 1 0 448.531 0.893 20 30 ICEDRO C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC001540869222 1071691549 /nfs/dbraw/zinc/69/15/49/1071691549.db2.gz FTSOHNRDJYGVDG-IAGOWNOFSA-N 1 0 431.541 0.080 20 30 ICEDRO C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC001540869223 1071691453 /nfs/dbraw/zinc/69/14/53/1071691453.db2.gz FTSOHNRDJYGVDG-SJORKVTESA-N 1 0 431.541 0.080 20 30 ICEDRO C=CCNC(=O)Cn1c(Cc2cccnc2)nnc1N1CC[C@H](N2CC[NH+](CC)CC2)C1 ZINC001540872869 1071694480 /nfs/dbraw/zinc/69/44/80/1071694480.db2.gz CYZGNTFKLUFNPB-FQEVSTJZSA-N 1 0 438.580 0.782 20 30 ICEDRO C=CCNC(=O)Cn1c(Cc2cccnc2)nnc1N1CC[C@@H](N2CC[NH+](CC)CC2)C1 ZINC001540872870 1071694463 /nfs/dbraw/zinc/69/44/63/1071694463.db2.gz CYZGNTFKLUFNPB-HXUWFJFHSA-N 1 0 438.580 0.782 20 30 ICEDRO C=CCNC(=O)Cn1c(Cc2ccccn2)nnc1N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC001540873347 1071694899 /nfs/dbraw/zinc/69/48/99/1071694899.db2.gz VYKFJZALQYIFAL-GOSISDBHSA-N 1 0 425.537 0.725 20 30 ICEDRO C=CCNC(=O)Cn1c(Cc2ccccn2)nnc1N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC001540873348 1071694867 /nfs/dbraw/zinc/69/48/67/1071694867.db2.gz VYKFJZALQYIFAL-SFHVURJKSA-N 1 0 425.537 0.725 20 30 ICEDRO C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CC[N@@H+](CCOC)[C@H](C)C1 ZINC001540874491 1071695472 /nfs/dbraw/zinc/69/54/72/1071695472.db2.gz IHLMKMHTQHLDBP-GOSISDBHSA-N 1 0 430.557 0.599 20 30 ICEDRO C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CC[N@@H+](CCOC)[C@@H](C)C1 ZINC001540874492 1071695437 /nfs/dbraw/zinc/69/54/37/1071695437.db2.gz IHLMKMHTQHLDBP-SFHVURJKSA-N 1 0 430.557 0.599 20 30 ICEDRO C=CCNC(=O)Cn1c([C@H]2CCCO2)nnc1N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC001540877247 1071697261 /nfs/dbraw/zinc/69/72/61/1071697261.db2.gz OVKOLDLOOYEICI-QGZVFWFLSA-N 1 0 431.541 0.176 20 30 ICEDRO C=CCS(=O)(=O)CCn1c(C(C)C)nnc1N1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC001540897780 1071699639 /nfs/dbraw/zinc/69/96/39/1071699639.db2.gz SEHPGMLCKWMOPF-KRWDZBQOSA-N 1 0 438.598 0.745 20 30 ICEDRO C=CCS(=O)(=O)CCn1c(C(C)C)nnc1N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1 ZINC001540897781 1071699596 /nfs/dbraw/zinc/69/95/96/1071699596.db2.gz SEHPGMLCKWMOPF-QGZVFWFLSA-N 1 0 438.598 0.745 20 30 ICEDRO C=CCS(=O)(=O)CCn1c(C2CC2)nnc1N1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC001540901960 1071701089 /nfs/dbraw/zinc/70/10/89/1071701089.db2.gz WARFNYKAMXMGMA-KRWDZBQOSA-N 1 0 436.582 0.499 20 30 ICEDRO C=CCS(=O)(=O)CCn1c(C2CC2)nnc1N1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC001540901961 1071701197 /nfs/dbraw/zinc/70/11/97/1071701197.db2.gz WARFNYKAMXMGMA-QGZVFWFLSA-N 1 0 436.582 0.499 20 30 ICEDRO CC(=O)N1CCN(c2nnc(COc3ccc(C#N)cc3)n2CCOCC[NH+](C)C)CC1 ZINC001540997756 1071721537 /nfs/dbraw/zinc/72/15/37/1071721537.db2.gz IFHYFPDIXUZADM-UHFFFAOYSA-N 1 0 441.536 0.975 20 30 ICEDRO C[C@H](C#N)CN(C)c1nnc([C@H]2CCC(=O)N2)n1CCC[N@@H+]1CCC[C@@H]1C(=O)N(C)C ZINC001541113546 1071754346 /nfs/dbraw/zinc/75/43/46/1071754346.db2.gz XXWMPTIJNDIHLN-BRWVUGGUSA-N 1 0 430.557 0.768 20 30 ICEDRO C[C@H](C#N)CN(C)c1nnc([C@@H]2CCC(=O)N2)n1CCC[N@@H+]1CCC[C@H]1C(=O)N(C)C ZINC001541113549 1071754506 /nfs/dbraw/zinc/75/45/06/1071754506.db2.gz XXWMPTIJNDIHLN-IKGGRYGDSA-N 1 0 430.557 0.768 20 30 ICEDRO 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CC[N@@H+]1CCN(c2nnc(C(=O)NC(C)C)n2CCNC(=O)C2N=CC=CC2=O)C[C@H]1C ZINC001547708254 1072334486 /nfs/dbraw/zinc/33/44/86/1072334486.db2.gz LUDRYISOBZVQBJ-QFPXGYFVSA-N 1 0 444.540 0.473 20 30 ICEDRO CC[N@@H+]1CCN(c2nnc(C(=O)NC(C)C)n2CCNC(=O)C2N=CC=CC2=O)C[C@@H]1C ZINC001547708255 1072334256 /nfs/dbraw/zinc/33/42/56/1072334256.db2.gz LUDRYISOBZVQBJ-UHHPSXQGSA-N 1 0 444.540 0.473 20 30 ICEDRO CC[N@@H+]1CCN(c2nnc([C@@H]3CCOC3)n2CCNC(=O)C2N=CC=CC2=O)C[C@H]1C ZINC001547715194 1072335037 /nfs/dbraw/zinc/33/50/37/1072335037.db2.gz GPIUKPKKEDDDCJ-SJTPKYKMSA-N 1 0 429.525 0.839 20 30 ICEDRO CC[N@@H+]1CCN(c2nnc([C@@H]3CCOC3)n2CCNC(=O)C2N=CC=CC2=O)C[C@@H]1C ZINC001547715195 1072335327 /nfs/dbraw/zinc/33/53/27/1072335327.db2.gz GPIUKPKKEDDDCJ-SKOAFDGASA-N 1 0 429.525 0.839 20 30 ICEDRO CC[N@@H+]1CCN(c2nnc([C@@H]3CCOC3)n2CCNC(=O)C2N=CC=CC2=O)C[C@@H]1C ZINC001547715196 1072335201 /nfs/dbraw/zinc/33/52/01/1072335201.db2.gz GPIUKPKKEDDDCJ-XSAFGROZSA-N 1 0 429.525 0.839 20 30 ICEDRO CC[N@@H+]1CCN(c2nnc([C@@H]3CCOC3)n2CCNC(=O)C2N=CC=CC2=O)C[C@H]1C ZINC001547715197 1072334877 /nfs/dbraw/zinc/33/48/77/1072334877.db2.gz GPIUKPKKEDDDCJ-YUMLTWSLSA-N 1 0 429.525 0.839 20 30 ICEDRO CC[N@@H+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)C2N=CC=CC2=O)C[C@@H]1C ZINC001547715520 1072334919 /nfs/dbraw/zinc/33/49/19/1072334919.db2.gz LACAMMXMAFLRKF-KUOYXJDGSA-N 1 0 442.524 0.286 20 30 ICEDRO CC[N@@H+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)C2N=CC=CC2=O)C[C@H]1C ZINC001547715521 1072335187 /nfs/dbraw/zinc/33/51/87/1072335187.db2.gz LACAMMXMAFLRKF-MMYRVIJDSA-N 1 0 442.524 0.286 20 30 ICEDRO CC[N@@H+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)C2N=CC=CC2=O)C[C@H]1C ZINC001547715522 1072335244 /nfs/dbraw/zinc/33/52/44/1072335244.db2.gz LACAMMXMAFLRKF-NYAYQYMKSA-N 1 0 442.524 0.286 20 30 ICEDRO CC[N@@H+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)C2N=CC=CC2=O)C[C@@H]1C ZINC001547715523 1072335113 /nfs/dbraw/zinc/33/51/13/1072335113.db2.gz LACAMMXMAFLRKF-TUPYQCFKSA-N 1 0 442.524 0.286 20 30 ICEDRO CCN1CC[NH+](C[C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CC[C@@](F)(C#N)C2)CC1 ZINC001547730528 1072339454 /nfs/dbraw/zinc/33/94/54/1072339454.db2.gz NGHHLEFMTDVSEY-CSODHUTKSA-N 1 0 432.548 0.945 20 30 ICEDRO CCN1CC[NH+](C[C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CC[C@](F)(C#N)C2)CC1 ZINC001547730533 1072340153 /nfs/dbraw/zinc/34/01/53/1072340153.db2.gz NGHHLEFMTDVSEY-FIKGOQFSSA-N 1 0 432.548 0.945 20 30 ICEDRO CCN1CC[NH+](C[C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CC[C@](F)(C#N)C2)CC1 ZINC001547730536 1072340316 /nfs/dbraw/zinc/34/03/16/1072340316.db2.gz NGHHLEFMTDVSEY-FVJLSDCUSA-N 1 0 432.548 0.945 20 30 ICEDRO CCN1CC[NH+](C[C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CC[C@@](F)(C#N)C2)CC1 ZINC001547730539 1072340187 /nfs/dbraw/zinc/34/01/87/1072340187.db2.gz NGHHLEFMTDVSEY-XGHQBKJUSA-N 1 0 432.548 0.945 20 30 ICEDRO CCN1CC[NH+](CCCCn2c(-c3cnccn3)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001547731663 1072341067 /nfs/dbraw/zinc/34/10/67/1072341067.db2.gz UOGPMLAIYBDRIV-GOSISDBHSA-N 1 0 425.541 0.882 20 30 ICEDRO CCN1CC[NH+](CCCCn2c(-c3cnccn3)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001547731664 1072341090 /nfs/dbraw/zinc/34/10/90/1072341090.db2.gz UOGPMLAIYBDRIV-SFHVURJKSA-N 1 0 425.541 0.882 20 30 ICEDRO CCO[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCCN2CC[NH+](CC)CC2)CCOC1 ZINC001547919897 1072390746 /nfs/dbraw/zinc/39/07/46/1072390746.db2.gz RQQDFJMRXCIRSS-DENIHFKCSA-N 1 0 447.584 0.687 20 30 ICEDRO CCO[C@@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCCN2CC[NH+](CC)CC2)CCOC1 ZINC001547919898 1072390710 /nfs/dbraw/zinc/39/07/10/1072390710.db2.gz RQQDFJMRXCIRSS-KNQAVFIVSA-N 1 0 447.584 0.687 20 30 ICEDRO CCO[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCCN2CC[NH+](CC)CC2)CCOC1 ZINC001547919899 1072391157 /nfs/dbraw/zinc/39/11/57/1072391157.db2.gz RQQDFJMRXCIRSS-SIKLNZKXSA-N 1 0 447.584 0.687 20 30 ICEDRO CCO[C@@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCCN2CC[NH+](CC)CC2)CCOC1 ZINC001547919900 1072391103 /nfs/dbraw/zinc/39/11/03/1072391103.db2.gz RQQDFJMRXCIRSS-UGKGYDQZSA-N 1 0 447.584 0.687 20 30 ICEDRO CN(C)CC[NH+]1CCC(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001552867325 1072504978 /nfs/dbraw/zinc/50/49/78/1072504978.db2.gz MKUQYAQMMWASPN-MSOLQXFVSA-N 1 0 430.557 0.232 20 30 ICEDRO CN(C)CC[NH+]1CCC(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001552867332 1072505007 /nfs/dbraw/zinc/50/50/07/1072505007.db2.gz MKUQYAQMMWASPN-QZTJIDSGSA-N 1 0 430.557 0.232 20 30 ICEDRO CN(C)CC[NH+]1CCC(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001552867334 1072505183 /nfs/dbraw/zinc/50/51/83/1072505183.db2.gz MKUQYAQMMWASPN-ROUUACIJSA-N 1 0 430.557 0.232 20 30 ICEDRO CN(C)CC[NH+]1CCC(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001552867335 1072505069 /nfs/dbraw/zinc/50/50/69/1072505069.db2.gz MKUQYAQMMWASPN-ZWKOTPCHSA-N 1 0 430.557 0.232 20 30 ICEDRO C[NH+](C)CCOc1cccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)c1 ZINC001552870842 1072505459 /nfs/dbraw/zinc/50/54/59/1072505459.db2.gz KZFFSTDDLLASQW-MOPGFXCFSA-N 1 0 439.520 0.947 20 30 ICEDRO C[NH+](C)CCOc1cccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)c1 ZINC001552870845 1072505540 /nfs/dbraw/zinc/50/55/40/1072505540.db2.gz KZFFSTDDLLASQW-OALUTQOASA-N 1 0 439.520 0.947 20 30 ICEDRO C[NH+](C)CCOc1cccc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)c1 ZINC001552870847 1072505641 /nfs/dbraw/zinc/50/56/41/1072505641.db2.gz KZFFSTDDLLASQW-RBUKOAKNSA-N 1 0 439.520 0.947 20 30 ICEDRO C[NH+](C)CCOc1cccc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)c1 ZINC001552870849 1072505620 /nfs/dbraw/zinc/50/56/20/1072505620.db2.gz KZFFSTDDLLASQW-RTBURBONSA-N 1 0 439.520 0.947 20 30 ICEDRO C[NH+](C)CCOCCn1c(-c2cccc(C#N)c2)nnc1N1CCN(S(C)(=O)=O)CC1 ZINC001552872174 1072505518 /nfs/dbraw/zinc/50/55/18/1072505518.db2.gz UWNMLGLONLRDSH-UHFFFAOYSA-N 1 0 447.565 0.477 20 30 ICEDRO C[NH+](C)CCOCCn1c(CN2CCCC2=O)nnc1N1CCN(C2CC2)[C@H](C#N)C1 ZINC001552876673 1072506431 /nfs/dbraw/zinc/50/64/31/1072506431.db2.gz IYIBBOFYPKNHRE-GOSISDBHSA-N 1 0 430.557 0.155 20 30 ICEDRO C[NH+](C)CCOCCn1c(CN2CCCC2=O)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 ZINC001552876676 1072506527 /nfs/dbraw/zinc/50/65/27/1072506527.db2.gz IYIBBOFYPKNHRE-SFHVURJKSA-N 1 0 430.557 0.155 20 30 ICEDRO C[NH+](C)CCOCCn1c([C@H]2CCOC2)nnc1N1CCN(c2ccc(C#N)cn2)CC1 ZINC001552877656 1072507052 /nfs/dbraw/zinc/50/70/52/1072507052.db2.gz WACGIBDQOSSHGE-IBGZPJMESA-N 1 0 440.552 0.953 20 30 ICEDRO C[NH+](C)CCOCCn1c([C@@H]2CCOC2)nnc1N1CCN(c2ccc(C#N)cn2)CC1 ZINC001552877657 1072506924 /nfs/dbraw/zinc/50/69/24/1072506924.db2.gz WACGIBDQOSSHGE-LJQANCHMSA-N 1 0 440.552 0.953 20 30 ICEDRO CN(CCNS(C)(=O)=O)c1nnc(-c2ccc(C#N)cc2)n1CC[NH+]1CCSCC1 ZINC001554303313 1072539732 /nfs/dbraw/zinc/53/97/32/1072539732.db2.gz GJCIBYPWVZTCNH-UHFFFAOYSA-N 1 0 449.606 0.851 20 30 ICEDRO CN(CC(=O)N1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001554356455 1072560430 /nfs/dbraw/zinc/56/04/30/1072560430.db2.gz MLLLETCEBGABJC-JOCHJYFZSA-N 1 0 439.520 0.178 20 30 ICEDRO CN(CC(=O)N1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001554356456 1072560555 /nfs/dbraw/zinc/56/05/55/1072560555.db2.gz MLLLETCEBGABJC-QFIPXVFZSA-N 1 0 439.520 0.178 20 30 ICEDRO C[N@@H+]1CC[C@@](O)(Cn2c(COc3ccc(C#N)cc3)nnc2N2CCNC(=O)CC2)C1 ZINC001554358829 1072564122 /nfs/dbraw/zinc/56/41/22/1072564122.db2.gz USEIBVCZOCUHDX-NRFANRHFSA-N 1 0 425.493 0.122 20 30 ICEDRO C[N@@H+]1CC[C@](O)(Cn2c(COc3ccc(C#N)cc3)nnc2N2CCNC(=O)CC2)C1 ZINC001554358830 1072564169 /nfs/dbraw/zinc/56/41/69/1072564169.db2.gz USEIBVCZOCUHDX-OAQYLSRUSA-N 1 0 425.493 0.122 20 30 ICEDRO C[N@@H+]1CC[C@](O)(Cn2c(COc3ccc(C#N)cc3)nnc2N2CCC[C@H](C(N)=O)C2)C1 ZINC001554358831 1072564334 /nfs/dbraw/zinc/56/43/34/1072564334.db2.gz USENEVILKCGITH-HTAPYJJXSA-N 1 0 439.520 0.497 20 30 ICEDRO C[N@@H+]1CC[C@@](O)(Cn2c(COc3ccc(C#N)cc3)nnc2N2CCC[C@H](C(N)=O)C2)C1 ZINC001554358832 1072564203 /nfs/dbraw/zinc/56/42/03/1072564203.db2.gz USENEVILKCGITH-JTSKRJEESA-N 1 0 439.520 0.497 20 30 ICEDRO C[N@@H+]1CCN(CCn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C#N)C2)CC1(C)C ZINC001554364254 1072568267 /nfs/dbraw/zinc/56/82/67/1072568267.db2.gz IAHOPHVVYMJDEQ-KRWDZBQOSA-N 1 0 430.557 0.155 20 30 ICEDRO C[N@@H+]1CCN(CCn2c(CN3CCCC3=O)nnc2N2CCO[C@H](C#N)C2)CC1(C)C ZINC001554364255 1072568611 /nfs/dbraw/zinc/56/86/11/1072568611.db2.gz IAHOPHVVYMJDEQ-QGZVFWFLSA-N 1 0 430.557 0.155 20 30 ICEDRO CNC(=O)[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2CC[N@H+](C)CCCOC)CCO1 ZINC001554444079 1072610503 /nfs/dbraw/zinc/61/05/03/1072610503.db2.gz MKKAXTSCGUOEGP-IBGZPJMESA-N 1 0 441.536 0.736 20 30 ICEDRO CNC(=O)[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2CC[N@H+](C)CCCOC)CCO1 ZINC001554444080 1072610554 /nfs/dbraw/zinc/61/05/54/1072610554.db2.gz MKKAXTSCGUOEGP-LJQANCHMSA-N 1 0 441.536 0.736 20 30 ICEDRO CNC(=O)[C@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H](C)[NH+](C)C)CCO1 ZINC001554452457 1072626050 /nfs/dbraw/zinc/62/60/50/1072626050.db2.gz XRZLITSMKMMXSH-CRAIPNDOSA-N 1 0 427.509 0.630 20 30 ICEDRO CNC(=O)[C@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2C[C@H](C)[NH+](C)C)CCO1 ZINC001554452458 1072626016 /nfs/dbraw/zinc/62/60/16/1072626016.db2.gz XRZLITSMKMMXSH-MAUKXSAKSA-N 1 0 427.509 0.630 20 30 ICEDRO CNC(=O)[C@@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H](C)[NH+](C)C)CCO1 ZINC001554452459 1072626059 /nfs/dbraw/zinc/62/60/59/1072626059.db2.gz XRZLITSMKMMXSH-QAPCUYQASA-N 1 0 427.509 0.630 20 30 ICEDRO CNC(=O)[C@@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2C[C@H](C)[NH+](C)C)CCO1 ZINC001554452460 1072626012 /nfs/dbraw/zinc/62/60/12/1072626012.db2.gz XRZLITSMKMMXSH-YJBOKZPZSA-N 1 0 427.509 0.630 20 30 ICEDRO CNS(=O)(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CC2CC2)CC1 ZINC001554504175 1072659569 /nfs/dbraw/zinc/65/95/69/1072659569.db2.gz WGYABTOPABIVHM-UHFFFAOYSA-N 1 0 429.550 0.898 20 30 ICEDRO CNS(=O)(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](CC2CC2)CC1 ZINC001554505268 1072661148 /nfs/dbraw/zinc/66/11/48/1072661148.db2.gz TZAXVZLPCAANMP-UHFFFAOYSA-N 1 0 429.550 0.898 20 30 ICEDRO COCCC[N@H+](C)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1 ZINC001555485091 1072784047 /nfs/dbraw/zinc/78/40/47/1072784047.db2.gz DZIFANCCQNSJNS-MSOLQXFVSA-N 1 0 430.557 0.374 20 30 ICEDRO COCCC[N@H+](C)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1 ZINC001555485092 1072783899 /nfs/dbraw/zinc/78/38/99/1072783899.db2.gz DZIFANCCQNSJNS-QZTJIDSGSA-N 1 0 430.557 0.374 20 30 ICEDRO COCCC[N@H+](C)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 ZINC001555485093 1072783606 /nfs/dbraw/zinc/78/36/06/1072783606.db2.gz DZIFANCCQNSJNS-ROUUACIJSA-N 1 0 430.557 0.374 20 30 ICEDRO COCCC[N@H+](C)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 ZINC001555485094 1072783624 /nfs/dbraw/zinc/78/36/24/1072783624.db2.gz DZIFANCCQNSJNS-ZWKOTPCHSA-N 1 0 430.557 0.374 20 30 ICEDRO COCC[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CC(=O)N(C)C[C@@H]1C ZINC001555528445 1072796938 /nfs/dbraw/zinc/79/69/38/1072796938.db2.gz DILPTLPGZQYOOC-KRWDZBQOSA-N 1 0 441.536 0.974 20 30 ICEDRO COCC[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CC(=O)N(C)C[C@H]1C ZINC001555528448 1072797000 /nfs/dbraw/zinc/79/70/00/1072797000.db2.gz DILPTLPGZQYOOC-QGZVFWFLSA-N 1 0 441.536 0.974 20 30 ICEDRO COCC[N@H+](C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCN(C)C(=O)C1 ZINC001555529201 1072797056 /nfs/dbraw/zinc/79/70/56/1072797056.db2.gz LVXMDNABDBIBEZ-UHFFFAOYSA-N 1 0 427.509 0.585 20 30 ICEDRO CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@@](F)(C#N)C3)n2CC[NH+]2CCCC2)C1 ZINC001555812299 1072886041 /nfs/dbraw/zinc/88/60/41/1072886041.db2.gz CTRCWFOVDZYPCP-CRAIPNDOSA-N 1 0 441.533 0.149 20 30 ICEDRO CS(=O)(=O)N1CCO[C@H](c2nnc(N3CC[C@@](F)(C#N)C3)n2CC[NH+]2CCCC2)C1 ZINC001555812300 1072886004 /nfs/dbraw/zinc/88/60/04/1072886004.db2.gz CTRCWFOVDZYPCP-MAUKXSAKSA-N 1 0 441.533 0.149 20 30 ICEDRO CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@](F)(C#N)C3)n2CC[NH+]2CCCC2)C1 ZINC001555812301 1072886144 /nfs/dbraw/zinc/88/61/44/1072886144.db2.gz CTRCWFOVDZYPCP-QAPCUYQASA-N 1 0 441.533 0.149 20 30 ICEDRO CS(=O)(=O)N1CCO[C@H](c2nnc(N3CC[C@](F)(C#N)C3)n2CC[NH+]2CCCC2)C1 ZINC001555812302 1072886754 /nfs/dbraw/zinc/88/67/54/1072886754.db2.gz CTRCWFOVDZYPCP-YJBOKZPZSA-N 1 0 441.533 0.149 20 30 ICEDRO N#Cc1ccc(-c2nnc(N3CCS(=O)(=O)CC3)n2C[C@@H]2CCC[N@H+]2CCCO)cc1 ZINC001555989338 1072907922 /nfs/dbraw/zinc/90/79/22/1072907922.db2.gz HXRRFUSBVDKUPO-IBGZPJMESA-N 1 0 444.561 0.898 20 30 ICEDRO N#Cc1ccc(-c2nnc(N3CCS(=O)(=O)CC3)n2C[C@H]2CCC[N@H+]2CCCO)cc1 ZINC001555989339 1072907869 /nfs/dbraw/zinc/90/78/69/1072907869.db2.gz HXRRFUSBVDKUPO-LJQANCHMSA-N 1 0 444.561 0.898 20 30 ICEDRO N#Cc1ccc(OCc2nnc(N3CCNC(=O)C3)n2C[C@H]2CCC[N@H+]2CCCO)cc1 ZINC001555991379 1072908400 /nfs/dbraw/zinc/90/84/00/1072908400.db2.gz SJHZXESDLYHZAA-GOSISDBHSA-N 1 0 439.520 0.512 20 30 ICEDRO N#Cc1ccc(OCc2nnc(N3CCNC(=O)C3)n2C[C@@H]2CCC[N@H+]2CCCO)cc1 ZINC001555991384 1072908408 /nfs/dbraw/zinc/90/84/08/1072908408.db2.gz SJHZXESDLYHZAA-SFHVURJKSA-N 1 0 439.520 0.512 20 30 ICEDRO 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C#CC[NH+]1CCC(NC(=O)c2ccc3c(c2)S(=O)(=O)N(C[C@H]2CCCO2)C3=O)CC1 ZINC001558423700 1073173385 /nfs/dbraw/zinc/17/33/85/1073173385.db2.gz WSCVNRNDVCXQCX-QGZVFWFLSA-N 1 0 431.514 0.838 20 30 ICEDRO CN1CCN(C(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)CC[N@H+](C)CC1 ZINC001558543763 1073185285 /nfs/dbraw/zinc/18/52/85/1073185285.db2.gz MPUMWOWQNPSOEQ-UHFFFAOYSA-N 1 0 435.594 0.991 20 30 ICEDRO C[NH+]1CCN(c2ccc(CCNC(=O)CNS(=O)(=O)c3cccc(C#N)c3)cc2)CC1 ZINC001559046843 1073232495 /nfs/dbraw/zinc/23/24/95/1073232495.db2.gz VGXGPTALWYHPGA-UHFFFAOYSA-N 1 0 441.557 0.947 20 30 ICEDRO N#Cc1ccc(NC(=O)CC[NH2+][C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1Cl ZINC001559637032 1073242898 /nfs/dbraw/zinc/24/28/98/1073242898.db2.gz GLZWHEQSLMGCKC-DLBZAZTESA-N 1 0 426.926 0.628 20 30 ICEDRO N#Cc1ccc(NC(=O)CC[NH2+][C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1Cl ZINC001559637033 1073242802 /nfs/dbraw/zinc/24/28/02/1073242802.db2.gz GLZWHEQSLMGCKC-IAGOWNOFSA-N 1 0 426.926 0.628 20 30 ICEDRO 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C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[N@H+](C)C1CCCC1 ZINC001587639489 1072280330 /nfs/dbraw/zinc/28/03/30/1072280330.db2.gz MBEQWKGLNCSAEK-WMZOPIPTSA-N 1 0 438.598 0.943 20 30 ICEDRO C#CCCCn1c(C(=O)NC(C)C)nnc1N1CCN([C@H](C)C(=O)N2CCCC2)CC1 ZINC001587803868 1072289202 /nfs/dbraw/zinc/28/92/02/1072289202.db2.gz OUFQBGDLMKTAJE-GOSISDBHSA-N 1 0 429.569 0.963 20 30 ICEDRO C#CCCCn1c(C(=O)NC(C)C)nnc1N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 ZINC001587803869 1072289378 /nfs/dbraw/zinc/28/93/78/1072289378.db2.gz OUFQBGDLMKTAJE-SFHVURJKSA-N 1 0 429.569 0.963 20 30 ICEDRO C#CCCCn1c(C(=O)NC(C)C)nnc1N1CCN(c2ncnc3c2cnn3C)CC1 ZINC001587804028 1072289269 /nfs/dbraw/zinc/28/92/69/1072289269.db2.gz RUOMUWXOENLXGR-UHFFFAOYSA-N 1 0 436.524 0.833 20 30 ICEDRO C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(C[NH+]2CCOCC2)CC1 ZINC001587809139 1072290316 /nfs/dbraw/zinc/29/03/16/1072290316.db2.gz ZREYBABVNROPAR-KRWDZBQOSA-N 1 0 438.598 0.850 20 30 ICEDRO C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(C[NH+]2CCOCC2)CC1 ZINC001587809140 1072290265 /nfs/dbraw/zinc/29/02/65/1072290265.db2.gz ZREYBABVNROPAR-QGZVFWFLSA-N 1 0 438.598 0.850 20 30 ICEDRO C#CCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](N2CC[NH+](CC)CC2)C1 ZINC001587856566 1072292561 /nfs/dbraw/zinc/29/25/61/1072292561.db2.gz NGLDYXMPRVAREH-MOPGFXCFSA-N 1 0 434.610 0.810 20 30 ICEDRO C#CCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](N2CC[NH+](CC)CC2)C1 ZINC001587856567 1072292371 /nfs/dbraw/zinc/29/23/71/1072292371.db2.gz NGLDYXMPRVAREH-OALUTQOASA-N 1 0 434.610 0.810 20 30 ICEDRO C#CCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](N2CC[NH+](CC)CC2)C1 ZINC001587856568 1072292610 /nfs/dbraw/zinc/29/26/10/1072292610.db2.gz NGLDYXMPRVAREH-RBUKOAKNSA-N 1 0 434.610 0.810 20 30 ICEDRO C#CCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](N2CC[NH+](CC)CC2)C1 ZINC001587856569 1072292477 /nfs/dbraw/zinc/29/24/77/1072292477.db2.gz NGLDYXMPRVAREH-RTBURBONSA-N 1 0 434.610 0.810 20 30 ICEDRO C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)[N@H+](CC)C[C@@H]1C ZINC001587860823 1072293078 /nfs/dbraw/zinc/29/30/78/1072293078.db2.gz CALFVQSABPVYBX-BZSNNMDCSA-N 1 0 438.598 0.943 20 30 ICEDRO C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)[N@H+](CC)C[C@H]1C ZINC001587860825 1072293254 /nfs/dbraw/zinc/29/32/54/1072293254.db2.gz CALFVQSABPVYBX-KSZLIROESA-N 1 0 438.598 0.943 20 30 ICEDRO C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C)[N@H+](CC)C[C@H]1C ZINC001587860829 1072293108 /nfs/dbraw/zinc/29/31/08/1072293108.db2.gz CALFVQSABPVYBX-KURKYZTESA-N 1 0 438.598 0.943 20 30 ICEDRO C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C)[N@H+](CC)C[C@@H]1C ZINC001587860833 1072293175 /nfs/dbraw/zinc/29/31/75/1072293175.db2.gz CALFVQSABPVYBX-SQNIBIBYSA-N 1 0 438.598 0.943 20 30 ICEDRO C#CCCCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC001587879605 1072294833 /nfs/dbraw/zinc/29/48/33/1072294833.db2.gz XIOTVFQROVODEE-UHFFFAOYSA-N 1 0 427.553 0.558 20 30 ICEDRO C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1CC[NH+](CCN(C)C)CC1 ZINC001587909205 1072295538 /nfs/dbraw/zinc/29/55/38/1072295538.db2.gz GKRSDWJEEYEWMR-INIZCTEOSA-N 1 0 425.603 0.231 20 30 ICEDRO C#CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1CC[NH+](CCN(C)C)CC1 ZINC001587909206 1072295617 /nfs/dbraw/zinc/29/56/17/1072295617.db2.gz GKRSDWJEEYEWMR-MRXNPFEDSA-N 1 0 425.603 0.231 20 30 ICEDRO C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC(C)(C)[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC001587909351 1072295679 /nfs/dbraw/zinc/29/56/79/1072295679.db2.gz JHQMMOFLVQLQHL-JYJNAYRXSA-N 1 0 426.587 0.846 20 30 ICEDRO C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC(C)(C)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC001587909352 1072295644 /nfs/dbraw/zinc/29/56/44/1072295644.db2.gz JHQMMOFLVQLQHL-OAGGEKHMSA-N 1 0 426.587 0.846 20 30 ICEDRO C#CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(C)(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC001587909353 1072295519 /nfs/dbraw/zinc/29/55/19/1072295519.db2.gz JHQMMOFLVQLQHL-OWCLPIDISA-N 1 0 426.587 0.846 20 30 ICEDRO C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC(C)(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC001587909354 1072295565 /nfs/dbraw/zinc/29/55/65/1072295565.db2.gz JHQMMOFLVQLQHL-XHSDSOJGSA-N 1 0 426.587 0.846 20 30 ICEDRO C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)[NH+]1CCCCC1 ZINC001587989259 1072299427 /nfs/dbraw/zinc/29/94/27/1072299427.db2.gz IAUSOQTURPGRSE-KRWDZBQOSA-N 1 0 438.598 0.945 20 30 ICEDRO C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)[NH+]1CCCCC1 ZINC001587989260 1072299351 /nfs/dbraw/zinc/29/93/51/1072299351.db2.gz IAUSOQTURPGRSE-QGZVFWFLSA-N 1 0 438.598 0.945 20 30 ICEDRO C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1CC[NH+](CCC)CC1 ZINC001587989278 1072299456 /nfs/dbraw/zinc/29/94/56/1072299456.db2.gz IJWACTFUSBTDAR-GOSISDBHSA-N 1 0 438.598 0.802 20 30 ICEDRO C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1CC[NH+](CCC)CC1 ZINC001587989279 1072299341 /nfs/dbraw/zinc/29/93/41/1072299341.db2.gz IJWACTFUSBTDAR-SFHVURJKSA-N 1 0 438.598 0.802 20 30 ICEDRO C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@@H](C1CC1)[NH+](C)C)[C@@H]1CCS(=O)(=O)C1 ZINC001588024588 1072303819 /nfs/dbraw/zinc/30/38/19/1072303819.db2.gz HMRHQGZTJFFBLE-MSOLQXFVSA-N 1 0 448.593 0.481 20 30 ICEDRO C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@H](C1CC1)[NH+](C)C)[C@@H]1CCS(=O)(=O)C1 ZINC001588024590 1072303702 /nfs/dbraw/zinc/30/37/02/1072303702.db2.gz HMRHQGZTJFFBLE-QZTJIDSGSA-N 1 0 448.593 0.481 20 30 ICEDRO C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@@H](C1CC1)[NH+](C)C)[C@H]1CCS(=O)(=O)C1 ZINC001588024592 1072303849 /nfs/dbraw/zinc/30/38/49/1072303849.db2.gz HMRHQGZTJFFBLE-ROUUACIJSA-N 1 0 448.593 0.481 20 30 ICEDRO C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@H](C1CC1)[NH+](C)C)[C@H]1CCS(=O)(=O)C1 ZINC001588024594 1072303806 /nfs/dbraw/zinc/30/38/06/1072303806.db2.gz HMRHQGZTJFFBLE-ZWKOTPCHSA-N 1 0 448.593 0.481 20 30 ICEDRO C#CCN(c1nnc(-c2cccn2C)n1CCOCC[NH+](C)C)[C@H]1CCS(=O)(=O)C1 ZINC001588044720 1072306930 /nfs/dbraw/zinc/30/69/30/1072306930.db2.gz BHEZBYJAJZBECA-KRWDZBQOSA-N 1 0 434.566 0.489 20 30 ICEDRO C#CCN(c1nnc(-c2cccn2C)n1CCOCC[NH+](C)C)[C@@H]1CCS(=O)(=O)C1 ZINC001588044723 1072306906 /nfs/dbraw/zinc/30/69/06/1072306906.db2.gz BHEZBYJAJZBECA-QGZVFWFLSA-N 1 0 434.566 0.489 20 30 ICEDRO C#CCN(c1nnc(-c2ccccc2F)n1C[C@@]1(O)CC[N@@H+](C)C1)[C@H]1CCS(=O)(=O)C1 ZINC001588046034 1072307483 /nfs/dbraw/zinc/30/74/83/1072307483.db2.gz WBVNHTNLPQYWGU-HRAATJIYSA-N 1 0 447.536 0.778 20 30 ICEDRO C#CCN(c1nnc(-c2ccccc2F)n1C[C@]1(O)CC[N@@H+](C)C1)[C@@H]1CCS(=O)(=O)C1 ZINC001588046035 1072307306 /nfs/dbraw/zinc/30/73/06/1072307306.db2.gz WBVNHTNLPQYWGU-IERDGZPVSA-N 1 0 447.536 0.778 20 30 ICEDRO C#CCN(c1nnc(-c2ccccc2F)n1C[C@@]1(O)CC[N@@H+](C)C1)[C@@H]1CCS(=O)(=O)C1 ZINC001588046036 1072307269 /nfs/dbraw/zinc/30/72/69/1072307269.db2.gz WBVNHTNLPQYWGU-IIBYNOLFSA-N 1 0 447.536 0.778 20 30 ICEDRO C#CCN(c1nnc(-c2ccccc2F)n1C[C@]1(O)CC[N@@H+](C)C1)[C@H]1CCS(=O)(=O)C1 ZINC001588046037 1072307370 /nfs/dbraw/zinc/30/73/70/1072307370.db2.gz WBVNHTNLPQYWGU-KKSFZXQISA-N 1 0 447.536 0.778 20 30 ICEDRO C#CCN(c1nnc(-c2cnn(C)c2)n1CC1([NH+](C)C)CCC1)[C@H]1CCS(=O)(=O)C1 ZINC001588049210 1072307452 /nfs/dbraw/zinc/30/74/52/1072307452.db2.gz CBWWIIDCEILDEG-KRWDZBQOSA-N 1 0 431.566 0.790 20 30 ICEDRO C#CCN(c1nnc(-c2cnn(C)c2)n1CC1([NH+](C)C)CCC1)[C@@H]1CCS(=O)(=O)C1 ZINC001588049211 1072307815 /nfs/dbraw/zinc/30/78/15/1072307815.db2.gz CBWWIIDCEILDEG-QGZVFWFLSA-N 1 0 431.566 0.790 20 30 ICEDRO C#CCN(c1nnc(-c2cnn(C)c2)n1CC[NH+]1CCCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC001588049974 1072308364 /nfs/dbraw/zinc/30/83/64/1072308364.db2.gz OOYSOTFPSVUQHD-GOSISDBHSA-N 1 0 431.566 0.791 20 30 ICEDRO C#CCN(c1nnc(-c2cnn(C)c2)n1CC[NH+]1CCCCC1)[C@H]1CCS(=O)(=O)C1 ZINC001588049975 1072308417 /nfs/dbraw/zinc/30/84/17/1072308417.db2.gz OOYSOTFPSVUQHD-SFHVURJKSA-N 1 0 431.566 0.791 20 30 ICEDRO C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC(C)(C)C[NH+](C)C)[C@@H]1CCS(=O)(=O)C1 ZINC001588050100 1072308449 /nfs/dbraw/zinc/30/84/49/1072308449.db2.gz PAMAAXCPEYQVTK-CVEARBPZSA-N 1 0 436.582 0.444 20 30 ICEDRO C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC(C)(C)C[NH+](C)C)[C@H]1CCS(=O)(=O)C1 ZINC001588050101 1072308329 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XKHXYCLUKVKKNG-WOJBJXKFSA-N 1 0 446.621 0.527 20 30 ICEDRO C#CCN(CC#C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1CCC(=O)NC ZINC001588158689 1072323081 /nfs/dbraw/zinc/32/30/81/1072323081.db2.gz ISONGKLMIRZCLQ-UHFFFAOYSA-N 1 0 433.560 0.852 20 30 ICEDRO C#CCN(CC#CC)c1nnc(C(=O)NC(C)C)n1CCC[N@@H+]1CCC[C@H]1C(=O)N(C)C ZINC001588173528 1072322960 /nfs/dbraw/zinc/32/29/60/1072322960.db2.gz DXEQWWQAFBNUOK-IBGZPJMESA-N 1 0 441.580 0.822 20 30 ICEDRO C#CCN(CC#CC)c1nnc(C(=O)NC(C)C)n1CCC[N@@H+]1CCC[C@@H]1C(=O)N(C)C ZINC001588173547 1072323114 /nfs/dbraw/zinc/32/31/14/1072323114.db2.gz DXEQWWQAFBNUOK-LJQANCHMSA-N 1 0 441.580 0.822 20 30 ICEDRO C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC[N@H+]1CC ZINC001588233084 1072327606 /nfs/dbraw/zinc/32/76/06/1072327606.db2.gz ATLXTUXHGUWZBF-MOPGFXCFSA-N 1 0 448.593 0.558 20 30 ICEDRO C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCC[N@H+]1CC ZINC001588233086 1072327433 /nfs/dbraw/zinc/32/74/33/1072327433.db2.gz ATLXTUXHGUWZBF-OALUTQOASA-N 1 0 448.593 0.558 20 30 ICEDRO C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCC[N@H+]1CC ZINC001588233088 1072327872 /nfs/dbraw/zinc/32/78/72/1072327872.db2.gz ATLXTUXHGUWZBF-RBUKOAKNSA-N 1 0 448.593 0.558 20 30 ICEDRO C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC[N@H+]1CC ZINC001588233090 1072327950 /nfs/dbraw/zinc/32/79/50/1072327950.db2.gz ATLXTUXHGUWZBF-RTBURBONSA-N 1 0 448.593 0.558 20 30 ICEDRO C#CCN(CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1([NH+]2CCCC2)CCOCC1 ZINC001588265842 1072329771 /nfs/dbraw/zinc/32/97/71/1072329771.db2.gz IMDYXDYFAOZAFS-KRWDZBQOSA-N 1 0 438.598 0.993 20 30 ICEDRO C#CCN(CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1([NH+]2CCCC2)CCOCC1 ZINC001588265843 1072329896 /nfs/dbraw/zinc/32/98/96/1072329896.db2.gz IMDYXDYFAOZAFS-QGZVFWFLSA-N 1 0 438.598 0.993 20 30 ICEDRO C#CCN(CC)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001588280457 1072330284 /nfs/dbraw/zinc/33/02/84/1072330284.db2.gz LGJNDMIJKZTPFV-NRFANRHFSA-N 1 0 446.577 0.722 20 30 ICEDRO C#CCN(CC)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001588280458 1072330518 /nfs/dbraw/zinc/33/05/18/1072330518.db2.gz LGJNDMIJKZTPFV-OAQYLSRUSA-N 1 0 446.577 0.722 20 30 ICEDRO C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](CC)[NH+]1CCCC1 ZINC001588384977 1072332303 /nfs/dbraw/zinc/33/23/03/1072332303.db2.gz DQPWGURPVHIDLQ-MSOLQXFVSA-N 1 0 438.598 0.945 20 30 ICEDRO C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](CC)[NH+]1CCCC1 ZINC001588384978 1072332388 /nfs/dbraw/zinc/33/23/88/1072332388.db2.gz DQPWGURPVHIDLQ-QZTJIDSGSA-N 1 0 438.598 0.945 20 30 ICEDRO C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](CC)[NH+]1CCCC1 ZINC001588384981 1072332371 /nfs/dbraw/zinc/33/23/71/1072332371.db2.gz DQPWGURPVHIDLQ-ROUUACIJSA-N 1 0 438.598 0.945 20 30 ICEDRO C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](CC)[NH+]1CCCC1 ZINC001588384983 1072332367 /nfs/dbraw/zinc/33/23/67/1072332367.db2.gz DQPWGURPVHIDLQ-ZWKOTPCHSA-N 1 0 438.598 0.945 20 30 ICEDRO C#CCN(CCOC)c1nnc(-c2noc3c2COCC3)n1CCC[NH+]1CCC(O)CC1 ZINC001588629113 1072334155 /nfs/dbraw/zinc/33/41/55/1072334155.db2.gz YAGUFVGCOJEDGL-UHFFFAOYSA-N 1 0 444.536 0.939 20 30 ICEDRO C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CCC[N@@H+]2CCCO[C@@H](C)C2)CC1 ZINC001588732857 1072336754 /nfs/dbraw/zinc/33/67/54/1072336754.db2.gz IBUNPTWXKPJIES-IBGZPJMESA-N 1 0 431.585 0.672 20 30 ICEDRO C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CCC[N@@H+]2CCCO[C@H](C)C2)CC1 ZINC001588732858 1072336916 /nfs/dbraw/zinc/33/69/16/1072336916.db2.gz IBUNPTWXKPJIES-LJQANCHMSA-N 1 0 431.585 0.672 20 30 ICEDRO C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H](C)N2CC[NH+](CC)CC2)CC1 ZINC001588733266 1072336682 /nfs/dbraw/zinc/33/66/82/1072336682.db2.gz PXCWYIGSSFPMLS-IBGZPJMESA-N 1 0 430.601 0.198 20 30 ICEDRO C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@H](C)N2CC[NH+](CC)CC2)CC1 ZINC001588733267 1072337014 /nfs/dbraw/zinc/33/70/14/1072337014.db2.gz PXCWYIGSSFPMLS-LJQANCHMSA-N 1 0 430.601 0.198 20 30 ICEDRO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2([NH+](C)C)CCCC2)CC1 ZINC001588741440 1072336954 /nfs/dbraw/zinc/33/69/54/1072336954.db2.gz CHIHIXLHTRJDOM-KRWDZBQOSA-N 1 0 437.614 0.518 20 30 ICEDRO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2([NH+](C)C)CCCC2)CC1 ZINC001588741446 1072336710 /nfs/dbraw/zinc/33/67/10/1072336710.db2.gz CHIHIXLHTRJDOM-QGZVFWFLSA-N 1 0 437.614 0.518 20 30 ICEDRO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CCCC[N@H+]2CC)CC1 ZINC001588742376 1072336861 /nfs/dbraw/zinc/33/68/61/1072336861.db2.gz REEJJIPTSAXYRN-MSOLQXFVSA-N 1 0 437.614 0.518 20 30 ICEDRO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCCC[N@H+]2CC)CC1 ZINC001588742377 1072337284 /nfs/dbraw/zinc/33/72/84/1072337284.db2.gz REEJJIPTSAXYRN-QZTJIDSGSA-N 1 0 437.614 0.518 20 30 ICEDRO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCCC[N@H+]2CC)CC1 ZINC001588742379 1072337485 /nfs/dbraw/zinc/33/74/85/1072337485.db2.gz REEJJIPTSAXYRN-ROUUACIJSA-N 1 0 437.614 0.518 20 30 ICEDRO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCCC[N@H+]2CC)CC1 ZINC001588742381 1072337597 /nfs/dbraw/zinc/33/75/97/1072337597.db2.gz REEJJIPTSAXYRN-ZWKOTPCHSA-N 1 0 437.614 0.518 20 30 ICEDRO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](CC(C)C)[NH+](C)C)CC1 ZINC001588743254 1072337703 /nfs/dbraw/zinc/33/77/03/1072337703.db2.gz YXQPRRCOFZCPPP-MSOLQXFVSA-N 1 0 439.630 0.620 20 30 ICEDRO C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](CC(C)C)[NH+](C)C)CC1 ZINC001588743258 1072337390 /nfs/dbraw/zinc/33/73/90/1072337390.db2.gz YXQPRRCOFZCPPP-QZTJIDSGSA-N 1 0 439.630 0.620 20 30 ICEDRO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](CC(C)C)[NH+](C)C)CC1 ZINC001588743261 1072337783 /nfs/dbraw/zinc/33/77/83/1072337783.db2.gz YXQPRRCOFZCPPP-ROUUACIJSA-N 1 0 439.630 0.620 20 30 ICEDRO C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](CC(C)C)[NH+](C)C)CC1 ZINC001588743263 1072337330 /nfs/dbraw/zinc/33/73/30/1072337330.db2.gz YXQPRRCOFZCPPP-ZWKOTPCHSA-N 1 0 439.630 0.620 20 30 ICEDRO 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C#CCN1CCN(c2nnc(COc3ccc(OC)cc3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001588871615 1072345786 /nfs/dbraw/zinc/34/57/86/1072345786.db2.gz KCPRREXNMNNCBJ-HSZRJFAPSA-N 1 0 440.548 0.688 20 30 ICEDRO C#CCN1CCN(c2nnc(COc3ccc(OC)cc3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001588871616 1072345949 /nfs/dbraw/zinc/34/59/49/1072345949.db2.gz KCPRREXNMNNCBJ-QHCPKHFHSA-N 1 0 440.548 0.688 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H](C2CC2)[NH+](C)C)CC1 ZINC001588876549 1072345809 /nfs/dbraw/zinc/34/58/09/1072345809.db2.gz CMHCIJQFAWEHIA-IBGZPJMESA-N 1 0 441.580 0.820 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H](C2CC2)[NH+](C)C)CC1 ZINC001588876551 1072345582 /nfs/dbraw/zinc/34/55/82/1072345582.db2.gz CMHCIJQFAWEHIA-LJQANCHMSA-N 1 0 441.580 0.820 20 30 ICEDRO C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CC[N@@H+](C)CCOC)CC1 ZINC001588884557 1072346502 /nfs/dbraw/zinc/34/65/02/1072346502.db2.gz FEFVRKPALLWBGX-UHFFFAOYSA-N 1 0 445.568 0.058 20 30 ICEDRO 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C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CC[C@@H](N2CC[NH+](C(C)C)CC2)C1 ZINC001595544280 1072395727 /nfs/dbraw/zinc/39/57/27/1072395727.db2.gz GONAGYCWZCZKTI-RBUKOAKNSA-N 1 0 431.585 0.689 20 30 ICEDRO C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CC[C@@H](N2CC[NH+](C(C)C)CC2)C1 ZINC001595544283 1072395809 /nfs/dbraw/zinc/39/58/09/1072395809.db2.gz GONAGYCWZCZKTI-RTBURBONSA-N 1 0 431.585 0.689 20 30 ICEDRO C=CCNC(=O)Cn1c([C@H]2CCCCO2)nnc1N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC001595544764 1072395628 /nfs/dbraw/zinc/39/56/28/1072395628.db2.gz LBOWGKRWPGJNLU-GOSISDBHSA-N 1 0 445.568 0.566 20 30 ICEDRO C=CCNC(=O)Cn1c([C@@H]2CCCCO2)nnc1N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC001595544766 1072395652 /nfs/dbraw/zinc/39/56/52/1072395652.db2.gz LBOWGKRWPGJNLU-SFHVURJKSA-N 1 0 445.568 0.566 20 30 ICEDRO C=CCNC(=O)Cn1c(CC2CC2)nnc1N1C[C@H](C)[C@H]([N@@H+]2CCCN(C(C)=O)CC2)C1 ZINC001595561829 1072398372 /nfs/dbraw/zinc/39/83/72/1072398372.db2.gz CWUZXONORRAXCP-FXAWDEMLSA-N 1 0 443.596 0.912 20 30 ICEDRO C=CCNC(=O)Cn1c(CC2CC2)nnc1N1C[C@H]([N@@H+]2CCCN(C(C)=O)CC2)[C@@H](C)C1 ZINC001595561830 1072398414 /nfs/dbraw/zinc/39/84/14/1072398414.db2.gz CWUZXONORRAXCP-PXNSSMCTSA-N 1 0 443.596 0.912 20 30 ICEDRO C=CCNC(=O)Cn1c(CC2CC2)nnc1N1C[C@@H](C)[C@@H]([N@@H+]2CCCN(C(C)=O)CC2)C1 ZINC001595561831 1072398271 /nfs/dbraw/zinc/39/82/71/1072398271.db2.gz CWUZXONORRAXCP-XLIONFOSSA-N 1 0 443.596 0.912 20 30 ICEDRO C=CCNC(=O)Cn1c(CC2CC2)nnc1N1C[C@@H](C)[C@H]([N@@H+]2CCCN(C(C)=O)CC2)C1 ZINC001595561832 1072398350 /nfs/dbraw/zinc/39/83/50/1072398350.db2.gz CWUZXONORRAXCP-YLJYHZDGSA-N 1 0 443.596 0.912 20 30 ICEDRO C=CCNC(=O)Cn1c(Cc2ccncc2)nnc1N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC001595562087 1072398860 /nfs/dbraw/zinc/39/88/60/1072398860.db2.gz NKSBMSYNPTVPTE-IBGZPJMESA-N 1 0 425.537 0.725 20 30 ICEDRO C=CCNC(=O)Cn1c(Cc2ccncc2)nnc1N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC001595562088 1072399072 /nfs/dbraw/zinc/39/90/72/1072399072.db2.gz NKSBMSYNPTVPTE-LJQANCHMSA-N 1 0 425.537 0.725 20 30 ICEDRO C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC001595569262 1072399382 /nfs/dbraw/zinc/39/93/82/1072399382.db2.gz CXJMZWQCYIWYPZ-GOSISDBHSA-N 1 0 445.568 0.251 20 30 ICEDRO C=CCNC(=O)Cn1c(N2CC[NH+](C3CCOCC3)CC2)nnc1[C@@]1(OCC)CCOC1 ZINC001595601917 1072402727 /nfs/dbraw/zinc/40/27/27/1072402727.db2.gz AITPKTVLXJQFAD-JOCHJYFZSA-N 1 0 448.568 0.533 20 30 ICEDRO C=CCNC(=O)Cn1c(N2CC[NH+](C3CCOCC3)CC2)nnc1[C@]1(OCC)CCOC1 ZINC001595601918 1072402605 /nfs/dbraw/zinc/40/26/05/1072402605.db2.gz AITPKTVLXJQFAD-QFIPXVFZSA-N 1 0 448.568 0.533 20 30 ICEDRO C=CCNC(=O)Cn1c([C@H]2CCCO2)nnc1N1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC001595603033 1072403797 /nfs/dbraw/zinc/40/37/97/1072403797.db2.gz VWHLNCREONJSEC-DLBZAZTESA-N 1 0 431.541 0.175 20 30 ICEDRO C=CCNC(=O)Cn1c([C@H]2CCCO2)nnc1N1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC001595603034 1072403821 /nfs/dbraw/zinc/40/38/21/1072403821.db2.gz VWHLNCREONJSEC-IAGOWNOFSA-N 1 0 431.541 0.175 20 30 ICEDRO C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CC[NH+](C2CCOCC2)CC1 ZINC001595607561 1072404397 /nfs/dbraw/zinc/40/43/97/1072404397.db2.gz GZVCIROZZHYHEP-PXNSSMCTSA-N 1 0 448.568 0.605 20 30 ICEDRO C=CCO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)[NH+](C)C)C1 ZINC001595730061 1072413408 /nfs/dbraw/zinc/41/34/08/1072413408.db2.gz SVSJOMYFGAGQLA-BBWFWOEESA-N 1 0 442.586 0.342 20 30 ICEDRO C=CCO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)[NH+](C)C)C1 ZINC001595730062 1072413794 /nfs/dbraw/zinc/41/37/94/1072413794.db2.gz SVSJOMYFGAGQLA-BRWVUGGUSA-N 1 0 442.586 0.342 20 30 ICEDRO C=CCO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)[NH+](C)C)C1 ZINC001595730063 1072413715 /nfs/dbraw/zinc/41/37/15/1072413715.db2.gz SVSJOMYFGAGQLA-GVDBMIGSSA-N 1 0 442.586 0.342 20 30 ICEDRO C=CCO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)[NH+](C)C)C1 ZINC001595730064 1072413750 /nfs/dbraw/zinc/41/37/50/1072413750.db2.gz SVSJOMYFGAGQLA-ZACQAIPSSA-N 1 0 442.586 0.342 20 30 ICEDRO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC([NH2+]C4CCOCC4)C3)CC2)cc1 ZINC001596117043 1072452666 /nfs/dbraw/zinc/45/26/66/1072452666.db2.gz DBCFGLXIQKSRJX-UHFFFAOYSA-N 1 0 432.546 0.938 20 30 ICEDRO C=C(C[NH+](C)C)C(=O)N1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1 ZINC001596392034 1072483429 /nfs/dbraw/zinc/48/34/29/1072483429.db2.gz CBDDONOALWEUSC-UHFFFAOYSA-N 1 0 429.564 0.349 20 30 ICEDRO C#CC[NH+]1CCC(NC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC001596610817 1072503476 /nfs/dbraw/zinc/50/34/76/1072503476.db2.gz XUMQSHAFPGEHQR-IBGZPJMESA-N 1 0 434.562 0.430 20 30 ICEDRO C#CC[NH+]1CCC(NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC001596610818 1072503359 /nfs/dbraw/zinc/50/33/59/1072503359.db2.gz XUMQSHAFPGEHQR-LJQANCHMSA-N 1 0 434.562 0.430 20 30 ICEDRO C[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C#N)[N@H+](C)C1CC1 ZINC001596831103 1072522926 /nfs/dbraw/zinc/52/29/26/1072522926.db2.gz IEMPLWFJQGQLDI-BFYDXBDKSA-N 1 0 439.586 0.690 20 30 ICEDRO C[C@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)[N@H+](C)C1CC1 ZINC001596831104 1072522998 /nfs/dbraw/zinc/52/29/98/1072522998.db2.gz IEMPLWFJQGQLDI-HLLBOEOZSA-N 1 0 439.586 0.690 20 30 ICEDRO C[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C#N)[N@H+](C)C1CC1 ZINC001596831105 1072523036 /nfs/dbraw/zinc/52/30/36/1072523036.db2.gz IEMPLWFJQGQLDI-INMHGKMJSA-N 1 0 439.586 0.690 20 30 ICEDRO C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)[N@H+](C)C1CC1 ZINC001596831106 1072523010 /nfs/dbraw/zinc/52/30/10/1072523010.db2.gz IEMPLWFJQGQLDI-VYDXJSESSA-N 1 0 439.586 0.690 20 30 ICEDRO C[NH+]1CCC(CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)(N2CCOCC2)CC1 ZINC001597423091 1072555789 /nfs/dbraw/zinc/55/57/89/1072555789.db2.gz MHINUGYFXZESRM-UHFFFAOYSA-N 1 0 449.577 0.405 20 30 ICEDRO C[NH+]1CCC(CNC(=O)[C@H]2CC(=O)N(c3ccc(C#N)cc3)C2)(N2CCOCC2)CC1 ZINC001597423971 1072555827 /nfs/dbraw/zinc/55/58/27/1072555827.db2.gz RZJUGXYTGUNSOG-IBGZPJMESA-N 1 0 425.533 0.824 20 30 ICEDRO C[NH+]1CCC(CNC(=O)[C@@H]2CC(=O)N(c3ccc(C#N)cc3)C2)(N2CCOCC2)CC1 ZINC001597423974 1072555717 /nfs/dbraw/zinc/55/57/17/1072555717.db2.gz RZJUGXYTGUNSOG-LJQANCHMSA-N 1 0 425.533 0.824 20 30 ICEDRO CC(C)[NH+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)C2N=CC=CC2=O)CC1 ZINC001608141559 1072692485 /nfs/dbraw/zinc/69/24/85/1072692485.db2.gz LQUKHFYGGJOQDD-LZICOFPGSA-N 1 0 442.524 0.286 20 30 ICEDRO CC(C)[NH+]1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCNC(=O)C2N=CC=CC2=O)CC1 ZINC001608141560 1072692360 /nfs/dbraw/zinc/69/23/60/1072692360.db2.gz LQUKHFYGGJOQDD-MEUCICPISA-N 1 0 442.524 0.286 20 30 ICEDRO CC(C)[NH+]1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCNC(=O)C2N=CC=CC2=O)CC1 ZINC001608141561 1072692463 /nfs/dbraw/zinc/69/24/63/1072692463.db2.gz LQUKHFYGGJOQDD-UDJKBAMHSA-N 1 0 442.524 0.286 20 30 ICEDRO CC(C)[NH+]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)C2N=CC=CC2=O)CC1 ZINC001608141562 1072692449 /nfs/dbraw/zinc/69/24/49/1072692449.db2.gz LQUKHFYGGJOQDD-ZJYNUGOYSA-N 1 0 442.524 0.286 20 30 ICEDRO C#CCN(C(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1)C1CC[NH+](C)CC1 ZINC001611144991 1072762624 /nfs/dbraw/zinc/76/26/24/1072762624.db2.gz FXSGOMSAQTVNMW-UHFFFAOYSA-N 1 0 446.573 0.709 20 30 ICEDRO C=CCN1C(=O)C(=O)N(CC(=O)NCC2([N@H+](C)Cc3ccccc3)CCOCC2)C1=O ZINC001611329694 1072770203 /nfs/dbraw/zinc/77/02/03/1072770203.db2.gz BBXSLBNLSJMOIA-UHFFFAOYSA-N 1 0 428.489 0.761 20 30 ICEDRO Cn1c2nc(C(=O)NC3CC[NH+](Cc4cccc(C#N)c4)CC3)ccc2c(=O)n(C)c1=O ZINC001611456701 1072778215 /nfs/dbraw/zinc/77/82/15/1072778215.db2.gz JLVZNDGRMZOPOY-UHFFFAOYSA-N 1 0 432.484 0.898 20 30 ICEDRO Cn1c(C(=O)NC2CC[NH+](Cc3cccc(C#N)c3)CC2)cc2c1n(C)c(=O)n(C)c2=O ZINC001611457141 1072778295 /nfs/dbraw/zinc/77/82/95/1072778295.db2.gz TUGSVHMXPALCEH-UHFFFAOYSA-N 1 0 434.500 0.842 20 30 ICEDRO C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCN(C(=O)C[NH+]3CCCC3)CC2)s1 ZINC001611513431 1072781126 /nfs/dbraw/zinc/78/11/26/1072781126.db2.gz ASLUKZNSBPVJBG-UHFFFAOYSA-N 1 0 440.591 0.522 20 30 ICEDRO C[C@H](Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2nccnc2C#N)C[C@H]1C)[NH+](C)C ZINC001611550231 1072784964 /nfs/dbraw/zinc/78/49/64/1072784964.db2.gz HBSLRLPMRYGIMS-BZUAXINKSA-N 1 0 438.540 0.556 20 30 ICEDRO C[C@H](Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2nccnc2C#N)C[C@H]1C)[NH+](C)C ZINC001611550236 1072784946 /nfs/dbraw/zinc/78/49/46/1072784946.db2.gz HBSLRLPMRYGIMS-OAGGEKHMSA-N 1 0 438.540 0.556 20 30 ICEDRO C[C@H](Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2nccnc2C#N)C[C@@H]1C)[NH+](C)C ZINC001611550237 1072785053 /nfs/dbraw/zinc/78/50/53/1072785053.db2.gz HBSLRLPMRYGIMS-OWCLPIDISA-N 1 0 438.540 0.556 20 30 ICEDRO C[C@H](Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2nccnc2C#N)C[C@@H]1C)[NH+](C)C ZINC001611550238 1072785023 /nfs/dbraw/zinc/78/50/23/1072785023.db2.gz HBSLRLPMRYGIMS-PMPSAXMXSA-N 1 0 438.540 0.556 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1C[C@H]1CCC[N@@H+]1CCCO ZINC001611677094 1072814514 /nfs/dbraw/zinc/81/45/14/1072814514.db2.gz IWWAMZQJYAXYNL-DOTOQJQBSA-N 1 0 439.586 0.475 20 30 ICEDRO C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1C[C@H]1CCC[N@@H+]1CCCO ZINC001611677095 1072814401 /nfs/dbraw/zinc/81/44/01/1072814401.db2.gz IWWAMZQJYAXYNL-NVXWUHKLSA-N 1 0 439.586 0.475 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1C[C@@H]1CCC[N@@H+]1CCCO ZINC001611677096 1072814296 /nfs/dbraw/zinc/81/42/96/1072814296.db2.gz IWWAMZQJYAXYNL-RDJZCZTQSA-N 1 0 439.586 0.475 20 30 ICEDRO C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1C[C@@H]1CCC[N@@H+]1CCCO ZINC001611677097 1072814447 /nfs/dbraw/zinc/81/44/47/1072814447.db2.gz IWWAMZQJYAXYNL-WBVHZDCISA-N 1 0 439.586 0.475 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@H]1CCC[N@@H+]1CCCO ZINC001611686316 1072820101 /nfs/dbraw/zinc/82/01/01/1072820101.db2.gz DPFSUCRPTNKFOB-DAYGRLMNSA-N 1 0 443.549 0.177 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@H]1CCC[N@@H+]1CCCO ZINC001611686317 1072819989 /nfs/dbraw/zinc/81/99/89/1072819989.db2.gz DPFSUCRPTNKFOB-HDMKZQKVSA-N 1 0 443.549 0.177 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@@H]1CCC[N@@H+]1CCCO ZINC001611686318 1072820039 /nfs/dbraw/zinc/82/00/39/1072820039.db2.gz DPFSUCRPTNKFOB-MPGHIAIKSA-N 1 0 443.549 0.177 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@@H]1CCC[N@@H+]1CCCO ZINC001611686319 1072819970 /nfs/dbraw/zinc/81/99/70/1072819970.db2.gz DPFSUCRPTNKFOB-RLFYNMQTSA-N 1 0 443.549 0.177 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@H]1CC[N@@H+](C2CC2)C1 ZINC001611686880 1072821090 /nfs/dbraw/zinc/82/10/90/1072821090.db2.gz NTGFIEWBRZKLFX-DEYYWGMASA-N 1 0 425.534 0.815 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@@H]1CC[N@@H+](C2CC2)C1 ZINC001611686881 1072821267 /nfs/dbraw/zinc/82/12/67/1072821267.db2.gz NTGFIEWBRZKLFX-IYOUNJFTSA-N 1 0 425.534 0.815 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@@H]1CC[N@@H+](C2CC2)C1 ZINC001611686882 1072821316 /nfs/dbraw/zinc/82/13/16/1072821316.db2.gz NTGFIEWBRZKLFX-PMUMKWKESA-N 1 0 425.534 0.815 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@H]1CC[N@@H+](C2CC2)C1 ZINC001611686883 1072821136 /nfs/dbraw/zinc/82/11/36/1072821136.db2.gz NTGFIEWBRZKLFX-SUNYJGFJSA-N 1 0 425.534 0.815 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@]1([NH+](C)C)CCSC1 ZINC001611687252 1072821211 /nfs/dbraw/zinc/82/12/11/1072821211.db2.gz UUBFXWSIAPNTNG-IAOVAPTHSA-N 1 0 445.590 0.768 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@@]1([NH+](C)C)CCSC1 ZINC001611687253 1072821281 /nfs/dbraw/zinc/82/12/81/1072821281.db2.gz UUBFXWSIAPNTNG-JQFCIGGWSA-N 1 0 445.590 0.768 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@]1([NH+](C)C)CCSC1 ZINC001611687254 1072821330 /nfs/dbraw/zinc/82/13/30/1072821330.db2.gz UUBFXWSIAPNTNG-RRQGHBQHSA-N 1 0 445.590 0.768 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@@]1([NH+](C)C)CCSC1 ZINC001611687255 1072821694 /nfs/dbraw/zinc/82/16/94/1072821694.db2.gz UUBFXWSIAPNTNG-XKQJLSEDSA-N 1 0 445.590 0.768 20 30 ICEDRO C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCC[NH+]1CCCCC1 ZINC001611710867 1072838209 /nfs/dbraw/zinc/83/82/09/1072838209.db2.gz GTDGUTHQEHQSAN-CVEARBPZSA-N 1 0 425.559 0.493 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCC[NH+]1CCCCC1 ZINC001611710868 1072838960 /nfs/dbraw/zinc/83/89/60/1072838960.db2.gz GTDGUTHQEHQSAN-HOTGVXAUSA-N 1 0 425.559 0.493 20 30 ICEDRO C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCC[NH+]1CCCCC1 ZINC001611710869 1072839062 /nfs/dbraw/zinc/83/90/62/1072839062.db2.gz GTDGUTHQEHQSAN-HZPDHXFCSA-N 1 0 425.559 0.493 20 30 ICEDRO C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCC[NH+]1CCCCC1 ZINC001611710870 1072839016 /nfs/dbraw/zinc/83/90/16/1072839016.db2.gz GTDGUTHQEHQSAN-JKSUJKDBSA-N 1 0 425.559 0.493 20 30 ICEDRO CC(C)[N@@H+]1CCC[C@@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)C1 ZINC001611711309 1072840061 /nfs/dbraw/zinc/84/00/61/1072840061.db2.gz MFZCOXBBZQMSRE-BBWFWOEESA-N 1 0 439.586 0.737 20 30 ICEDRO 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