smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#C[C@]12CN(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)C[C@H]1CS(=O)(=O)C2 ZINC001467724700 1069027853 /nfs/dbraw/zinc/02/78/53/1069027853.db2.gz LAHRGFDUNUXLNP-RBBKRZOGSA-N 0 3 445.589 0.774 20 30 ICEDHN CN1CCN(CCCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)[C@H](c2ccccc2)C1 ZINC001467724974 1069027359 /nfs/dbraw/zinc/02/73/59/1069027359.db2.gz NNNUNAPSQLWGSE-JAXLGGSGSA-N 0 3 445.589 0.945 20 30 ICEDHN CN1CCN(CCCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)[C@@H](c2ccccc2)C1 ZINC001467724977 1069027673 /nfs/dbraw/zinc/02/76/73/1069027673.db2.gz NNNUNAPSQLWGSE-TUNNFDKTSA-N 0 3 445.589 0.945 20 30 ICEDHN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H](N4CC[C@H](O)C4)C3)CC2)cc1 ZINC001467808379 1069032868 /nfs/dbraw/zinc/03/28/68/1069032868.db2.gz UQNUNBVDNIVEOA-MOPGFXCFSA-N 0 3 432.546 0.626 20 30 ICEDHN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@H](N4CC[C@H](O)C4)C3)CC2)cc1 ZINC001467808380 1069033029 /nfs/dbraw/zinc/03/30/29/1069033029.db2.gz UQNUNBVDNIVEOA-OALUTQOASA-N 0 3 432.546 0.626 20 30 ICEDHN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@H](N4CC[C@@H](O)C4)C3)CC2)cc1 ZINC001467808381 1069032703 /nfs/dbraw/zinc/03/27/03/1069032703.db2.gz UQNUNBVDNIVEOA-RBUKOAKNSA-N 0 3 432.546 0.626 20 30 ICEDHN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H](N4CC[C@@H](O)C4)C3)CC2)cc1 ZINC001467808382 1069032569 /nfs/dbraw/zinc/03/25/69/1069032569.db2.gz UQNUNBVDNIVEOA-RTBURBONSA-N 0 3 432.546 0.626 20 30 ICEDHN CN1CCN(Cc2ccc(CNC(=O)N3C[C@H]4CS(=O)(=O)C[C@@]4(C#N)C3)cc2)CC1 ZINC001467865609 1069040728 /nfs/dbraw/zinc/04/07/28/1069040728.db2.gz WGZQKNRJXSCJTE-PZJWPPBQSA-N 0 3 431.562 0.514 20 30 ICEDHN COCCN(C)CCN1C[C@@H](NC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)CC1=O ZINC001468669861 1069153249 /nfs/dbraw/zinc/15/32/49/1069153249.db2.gz LPZMXOKIHFDFCM-KRWDZBQOSA-N 0 3 425.493 0.235 20 30 ICEDHN COCCN(C)CCN1C[C@H](NC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)CC1=O ZINC001468669864 1069153153 /nfs/dbraw/zinc/15/31/53/1069153153.db2.gz LPZMXOKIHFDFCM-QGZVFWFLSA-N 0 3 425.493 0.235 20 30 ICEDHN C#CCN(C(=O)NC1CCN(S(=O)(=O)C2CCOCC2)CC1)C1CCN(C)CC1 ZINC001468917909 1069181192 /nfs/dbraw/zinc/18/11/92/1069181192.db2.gz UVIAKLZRECGAJU-UHFFFAOYSA-N 0 3 426.583 0.699 20 30 ICEDHN CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CN(CCN(C)C)C(=O)[C@@H]1C ZINC001469342862 1069218416 /nfs/dbraw/zinc/21/84/16/1069218416.db2.gz PFESFYXFVSAATN-RDJZCZTQSA-N 0 3 449.577 0.718 20 30 ICEDHN CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CN(CCN(C)C)C(=O)[C@H]1C ZINC001469342866 1069218713 /nfs/dbraw/zinc/21/87/13/1069218713.db2.gz PFESFYXFVSAATN-WBVHZDCISA-N 0 3 449.577 0.718 20 30 ICEDHN N#C[C@]12CN(C(=O)NC[C@H]3CN(Cc4ccccc4)CCCO3)C[C@H]1CS(=O)(=O)C2 ZINC001469793095 1069251388 /nfs/dbraw/zinc/25/13/88/1069251388.db2.gz PKIIYQYKQDFLOI-IRFCIJBXSA-N 0 3 432.546 0.857 20 30 ICEDHN N#C[C@]12CN(C(=O)NC[C@@H]3CN(Cc4ccccc4)CCCO3)C[C@H]1CS(=O)(=O)C2 ZINC001469793096 1069251448 /nfs/dbraw/zinc/25/14/48/1069251448.db2.gz PKIIYQYKQDFLOI-QKNQBKEWSA-N 0 3 432.546 0.857 20 30 ICEDHN C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CN(Cc3ccccc3)CCCO2)CC1 ZINC001469793678 1069251632 /nfs/dbraw/zinc/25/16/32/1069251632.db2.gz UBPSECUXKUOKGU-FQEVSTJZSA-N 0 3 449.577 0.072 20 30 ICEDHN C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCCO2)CC1 ZINC001469793679 1069251528 /nfs/dbraw/zinc/25/15/28/1069251528.db2.gz UBPSECUXKUOKGU-HXUWFJFHSA-N 0 3 449.577 0.072 20 30 ICEDHN C#CCN(C)CCCNC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OC)cs2)CC1 ZINC001470353857 1069312181 /nfs/dbraw/zinc/31/21/81/1069312181.db2.gz QRPSBEVEYOTETB-UHFFFAOYSA-N 0 3 442.563 0.506 20 30 ICEDHN C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CN(Cc3ccccc3)CCC2(F)F)CC1 ZINC001471451547 1069440707 /nfs/dbraw/zinc/44/07/07/1069440707.db2.gz WEDWORPMECKQJP-GOSISDBHSA-N 0 3 440.516 0.756 20 30 ICEDHN C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CN(Cc3ccccc3)CCC2(F)F)CC1 ZINC001471451548 1069440747 /nfs/dbraw/zinc/44/07/47/1069440747.db2.gz WEDWORPMECKQJP-SFHVURJKSA-N 0 3 440.516 0.756 20 30 ICEDHN Cc1ccc(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1S(=O)(=O)NCC#N ZINC001471567470 1069456346 /nfs/dbraw/zinc/45/63/46/1069456346.db2.gz COFFLMRAUAVDKL-UHFFFAOYSA-N 0 3 447.561 0.743 20 30 ICEDHN C#CCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C1CCN(C)CC1 ZINC001472033725 1069520514 /nfs/dbraw/zinc/52/05/14/1069520514.db2.gz FWNPQQZJGTUORH-UHFFFAOYSA-N 0 3 432.590 0.857 20 30 ICEDHN C[C@@H](CC(=O)N1CCC(CO)([NH2+]CC2CC2)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001472589888 1069571417 /nfs/dbraw/zinc/57/14/17/1069571417.db2.gz HTUPSEFCCCGNOH-HNNXBMFYSA-N 0 3 434.562 0.857 20 30 ICEDHN C[C@H](CC(=O)N1CCC(CO)([NH2+]CC2CC2)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001472589892 1069571471 /nfs/dbraw/zinc/57/14/71/1069571471.db2.gz HTUPSEFCCCGNOH-OAHLLOKOSA-N 0 3 434.562 0.857 20 30 ICEDHN CCN1CCN(c2ccc(NC(=O)CN3C[C@H]4CS(=O)(=O)C[C@]4(C#N)C3)cc2)CC1 ZINC001473824422 1069638245 /nfs/dbraw/zinc/63/82/45/1069638245.db2.gz ILRNKIJODBFUKO-UWJYYQICSA-N 0 3 431.562 0.637 20 30 ICEDHN C=CCNC(=O)c1cccc(S(=O)(=O)NCC2(N3CCOCC3)CCN(C)CC2)c1 ZINC001475390044 1069739333 /nfs/dbraw/zinc/73/93/33/1069739333.db2.gz IPBCDOMPNMNKAD-UHFFFAOYSA-N 0 3 436.578 0.677 20 30 ICEDHN C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(N3CCN(CC)CC3)cc2C)CC1 ZINC001475861655 1069847531 /nfs/dbraw/zinc/84/75/31/1069847531.db2.gz CCBHPGVXFQIXTH-UHFFFAOYSA-N 0 3 448.593 0.754 20 30 ICEDHN N#C[C@@]12CN(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)C[C@H]1CS(=O)(=O)C2 ZINC001477319632 1069915447 /nfs/dbraw/zinc/91/54/47/1069915447.db2.gz LAHRGFDUNUXLNP-UNMCSNQZSA-N 0 3 445.589 0.774 20 30 ICEDHN CC(=O)N1CCN(CCOc2ccc(CCNC(=O)NCC#CCN(C)C)cc2)CC1 ZINC001477756495 1069945298 /nfs/dbraw/zinc/94/52/98/1069945298.db2.gz PSRHOQKBXMSVCQ-UHFFFAOYSA-N 0 3 429.565 0.636 20 30 ICEDHN CN1CCN(Cc2cccc(CNC(=O)N3C[C@H]4CS(=O)(=O)C[C@]4(C#N)C3)c2)CC1 ZINC001477775461 1069946790 /nfs/dbraw/zinc/94/67/90/1069946790.db2.gz XOCJOFIHFLVSPL-FPOVZHCZSA-N 0 3 431.562 0.514 20 30 ICEDHN N#C[C@]12CN(C(=O)NCc3ccccc3CN3CCC(O)CC3)C[C@H]1CS(=O)(=O)C2 ZINC001478123318 1069971487 /nfs/dbraw/zinc/97/14/87/1069971487.db2.gz DJCYVKKWKIDXOA-GHTZIAJQSA-N 0 3 432.546 0.723 20 30 ICEDHN C#CCN(C)CCCNC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC001478736273 1070009822 /nfs/dbraw/zinc/00/98/22/1070009822.db2.gz MMKZVMMUJYNXCI-UHFFFAOYSA-N 0 3 437.522 0.785 20 30 ICEDHN C#CCN(C)CCCNC(=O)NCC[C@H]1CN(C(=O)OC(C)(C)C)CCS1(=O)=O ZINC001478736294 1070009646 /nfs/dbraw/zinc/00/96/46/1070009646.db2.gz ORSZSMXFNGWLLS-INIZCTEOSA-N 0 3 430.571 0.665 20 30 ICEDHN C#CCN(C)CCCNC(=O)NCC[C@@H]1CN(C(=O)OC(C)(C)C)CCS1(=O)=O ZINC001478736295 1070009962 /nfs/dbraw/zinc/00/99/62/1070009962.db2.gz ORSZSMXFNGWLLS-MRXNPFEDSA-N 0 3 430.571 0.665 20 30 ICEDHN C#CCN(C)CCCNC(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC001478737153 1070009912 /nfs/dbraw/zinc/00/99/12/1070009912.db2.gz SHERRNXVXMLLRW-UHFFFAOYSA-N 0 3 435.550 0.649 20 30 ICEDHN CCC(CC)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCCN1CCN(CC)CC1 ZINC001497084294 1070230700 /nfs/dbraw/zinc/23/07/00/1070230700.db2.gz AGEFLGXCZIQBCE-IBGZPJMESA-N 0 3 446.600 0.953 20 30 ICEDHN CCC(CC)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCCN1CCN(CC)CC1 ZINC001497084302 1070230378 /nfs/dbraw/zinc/23/03/78/1070230378.db2.gz AGEFLGXCZIQBCE-LJQANCHMSA-N 0 3 446.600 0.953 20 30 ICEDHN CCN(CC)CC(=O)N1CCN(c2nnc(C)n2CCNC(=O)C2N=CC=CC2=O)CC1 ZINC001501901043 1070370237 /nfs/dbraw/zinc/37/02/37/1070370237.db2.gz BLPIJQPWSDEOPX-FMQUCBEESA-N 0 3 444.540 0.103 20 30 ICEDHN CCN(CC)CC(=O)N1CCN(c2nnc(C)n2CCNC(=O)C2N=CC=CC2=O)CC1 ZINC001501901044 1070370155 /nfs/dbraw/zinc/37/01/55/1070370155.db2.gz BLPIJQPWSDEOPX-VXPUYCOJSA-N 0 3 444.540 0.103 20 30 ICEDHN CCN1CCN([C@H](C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)C[C@@H](C)C#N)CC1 ZINC001502310382 1070414333 /nfs/dbraw/zinc/41/43/33/1070414333.db2.gz YMYBPYCRXNEWBL-BBWFWOEESA-N 0 3 440.618 0.510 20 30 ICEDHN CCN1CCN([C@H](C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)C[C@H](C)C#N)CC1 ZINC001502310383 1070414085 /nfs/dbraw/zinc/41/40/85/1070414085.db2.gz YMYBPYCRXNEWBL-BRWVUGGUSA-N 0 3 440.618 0.510 20 30 ICEDHN CCN1CCN([C@H](C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)C[C@@H](C)C#N)CC1 ZINC001502310384 1070414115 /nfs/dbraw/zinc/41/41/15/1070414115.db2.gz YMYBPYCRXNEWBL-GVDBMIGSSA-N 0 3 440.618 0.510 20 30 ICEDHN CCN1CCN([C@H](C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)C[C@H](C)C#N)CC1 ZINC001502310385 1070414282 /nfs/dbraw/zinc/41/42/82/1070414282.db2.gz YMYBPYCRXNEWBL-ZACQAIPSSA-N 0 3 440.618 0.510 20 30 ICEDHN CCN1CCN(C[C@@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001502337389 1070427087 /nfs/dbraw/zinc/42/70/87/1070427087.db2.gz HLKCFKCXYNDZMD-MSOLQXFVSA-N 0 3 432.573 0.419 20 30 ICEDHN CCN1CCN(C[C@@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001502337390 1070427072 /nfs/dbraw/zinc/42/70/72/1070427072.db2.gz HLKCFKCXYNDZMD-QZTJIDSGSA-N 0 3 432.573 0.419 20 30 ICEDHN CCN1CCN(C[C@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001502337391 1070426823 /nfs/dbraw/zinc/42/68/23/1070426823.db2.gz HLKCFKCXYNDZMD-ROUUACIJSA-N 0 3 432.573 0.419 20 30 ICEDHN CCN1CCN(C[C@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001502337392 1070426598 /nfs/dbraw/zinc/42/65/98/1070426598.db2.gz HLKCFKCXYNDZMD-ZWKOTPCHSA-N 0 3 432.573 0.419 20 30 ICEDHN CCN1CCN(C[C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001502344212 1070429519 /nfs/dbraw/zinc/42/95/19/1070429519.db2.gz ZJSDAENLDSDHAA-BZSNNMDCSA-N 0 3 430.557 0.232 20 30 ICEDHN CCN1CCN(C[C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001502344215 1070429561 /nfs/dbraw/zinc/42/95/61/1070429561.db2.gz ZJSDAENLDSDHAA-KSZLIROESA-N 0 3 430.557 0.232 20 30 ICEDHN CCN1CCN(C[C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001502344216 1070429700 /nfs/dbraw/zinc/42/97/00/1070429700.db2.gz ZJSDAENLDSDHAA-OKZBNKHCSA-N 0 3 430.557 0.232 20 30 ICEDHN CCN1CCN(C[C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001502344217 1070429799 /nfs/dbraw/zinc/42/97/99/1070429799.db2.gz ZJSDAENLDSDHAA-RCCFBDPRSA-N 0 3 430.557 0.232 20 30 ICEDHN COCCN(C)CCn1c(C2CC2)nnc1N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC001519118625 1071010837 /nfs/dbraw/zinc/01/08/37/1071010837.db2.gz YHNBNSQMRXMBOU-UHFFFAOYSA-N 0 3 427.557 0.974 20 30 ICEDHN COCCN(C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCNC(=O)CC1 ZINC001519121420 1071011695 /nfs/dbraw/zinc/01/16/95/1071011695.db2.gz DAULKRKEPJHDGV-UHFFFAOYSA-N 0 3 427.509 0.633 20 30 ICEDHN COCCN(C)CCn1c(Cn2nc(C)cc2C)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 ZINC001519123094 1071012807 /nfs/dbraw/zinc/01/28/07/1071012807.db2.gz ONTMWRRXPPSIRU-FQEVSTJZSA-N 0 3 441.584 0.895 20 30 ICEDHN COCCN(C)CCn1c(Cn2nc(C)cc2C)nnc1N1CCN(C2CC2)[C@H](C#N)C1 ZINC001519123100 1071012857 /nfs/dbraw/zinc/01/28/57/1071012857.db2.gz ONTMWRRXPPSIRU-HXUWFJFHSA-N 0 3 441.584 0.895 20 30 ICEDHN COCCN(C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CC(=O)N(C)[C@@H](C)C1 ZINC001519123712 1071012914 /nfs/dbraw/zinc/01/29/14/1071012914.db2.gz UEWUCHVUXLSKAC-KRWDZBQOSA-N 0 3 441.536 0.974 20 30 ICEDHN COCCN(C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CC(=O)N(C)[C@H](C)C1 ZINC001519123719 1071012515 /nfs/dbraw/zinc/01/25/15/1071012515.db2.gz UEWUCHVUXLSKAC-QGZVFWFLSA-N 0 3 441.536 0.974 20 30 ICEDHN COC[C@@]1(CN(C)C)COCCN1C(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O ZINC001536592932 1071478334 /nfs/dbraw/zinc/47/83/34/1071478334.db2.gz BPNWQBGAQGRZPZ-AVRDEDQJSA-N 0 3 443.504 0.569 20 30 ICEDHN COC[C@@]1(CN(C)C)COCCN1C(=O)CC[C@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O ZINC001536592933 1071478248 /nfs/dbraw/zinc/47/82/48/1071478248.db2.gz BPNWQBGAQGRZPZ-GCJKJVERSA-N 0 3 443.504 0.569 20 30 ICEDHN COC[C@]1(CN(C)C)COCCN1C(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O ZINC001536592934 1071478189 /nfs/dbraw/zinc/47/81/89/1071478189.db2.gz BPNWQBGAQGRZPZ-PGRDOPGGSA-N 0 3 443.504 0.569 20 30 ICEDHN COC[C@]1(CN(C)C)COCCN1C(=O)CC[C@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O ZINC001536592935 1071478413 /nfs/dbraw/zinc/47/84/13/1071478413.db2.gz BPNWQBGAQGRZPZ-XMSQKQJNSA-N 0 3 443.504 0.569 20 30 ICEDHN CN(C)CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1=O ZINC001538089098 1071523196 /nfs/dbraw/zinc/52/31/96/1071523196.db2.gz KSBGONKGODANCM-UHFFFAOYSA-N 0 3 447.561 0.191 20 30 ICEDHN C#CCN(C(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1)C1CCN(C)CC1 ZINC001538519393 1071538617 /nfs/dbraw/zinc/53/86/17/1071538617.db2.gz DBSZVNAFGMBOAF-UHFFFAOYSA-N 0 3 446.573 0.709 20 30 ICEDHN CCOC(=O)CON=C(C(=O)N1CCN(CCOc2ccccc2)CC1)c1cc[nH]n1 ZINC001538617294 1071542414 /nfs/dbraw/zinc/54/24/14/1071542414.db2.gz MAEFBEQVBPCODT-UHFFFAOYSA-N 0 3 429.477 0.917 20 30 ICEDHN C#CCCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC001539085133 1071561343 /nfs/dbraw/zinc/56/13/43/1071561343.db2.gz GZGOIMHCELQLTE-UHFFFAOYSA-N 0 3 427.553 0.672 20 30 ICEDHN C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(C)C)CC1 ZINC001539125356 1071563568 /nfs/dbraw/zinc/56/35/68/1071563568.db2.gz LCYQQLNYJOWDLM-GOSISDBHSA-N 0 3 438.598 0.802 20 30 ICEDHN C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(C)C)CC1 ZINC001539125357 1071564168 /nfs/dbraw/zinc/56/41/68/1071564168.db2.gz LCYQQLNYJOWDLM-SFHVURJKSA-N 0 3 438.598 0.802 20 30 ICEDHN C#CCCCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)CN(CC)CC)CC1 ZINC001539132172 1071564186 /nfs/dbraw/zinc/56/41/86/1071564186.db2.gz GCEDFNRZROWGEQ-UHFFFAOYSA-N 0 3 429.569 0.804 20 30 ICEDHN C#CCN(C)c1nnc(C(=O)Nc2ccccn2)n1CCCN1CCC[C@H]1C(=O)N(C)C ZINC001539145249 1071564649 /nfs/dbraw/zinc/56/46/49/1071564649.db2.gz HLLNGJSELJUFEZ-KRWDZBQOSA-N 0 3 438.536 0.938 20 30 ICEDHN C#CCN(C)c1nnc(C(=O)Nc2ccccn2)n1CCCN1CCC[C@@H]1C(=O)N(C)C ZINC001539145252 1071564845 /nfs/dbraw/zinc/56/48/45/1071564845.db2.gz HLLNGJSELJUFEZ-QGZVFWFLSA-N 0 3 438.536 0.938 20 30 ICEDHN C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](c1ccccc1)N(C)C ZINC001539179632 1071567813 /nfs/dbraw/zinc/56/78/13/1071567813.db2.gz QPQFBXDFZVASPH-MOPGFXCFSA-N 0 3 446.577 0.983 20 30 ICEDHN C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](c1ccccc1)N(C)C ZINC001539179634 1071567701 /nfs/dbraw/zinc/56/77/01/1071567701.db2.gz QPQFBXDFZVASPH-OALUTQOASA-N 0 3 446.577 0.983 20 30 ICEDHN C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](c1ccccc1)N(C)C ZINC001539179636 1071567911 /nfs/dbraw/zinc/56/79/11/1071567911.db2.gz QPQFBXDFZVASPH-RBUKOAKNSA-N 0 3 446.577 0.983 20 30 ICEDHN C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](c1ccccc1)N(C)C ZINC001539179638 1071567799 /nfs/dbraw/zinc/56/77/99/1071567799.db2.gz QPQFBXDFZVASPH-RTBURBONSA-N 0 3 446.577 0.983 20 30 ICEDHN C#CCN(CC#C)c1nnc(C(=O)N2CCCC2)n1CCCN1CCC[C@H]1C(=O)N(C)C ZINC001539231867 1071578600 /nfs/dbraw/zinc/57/86/00/1071578600.db2.gz XYFFIIZMBZLXRA-IBGZPJMESA-N 0 3 439.564 0.530 20 30 ICEDHN C#CCN(CC#C)c1nnc(C(=O)N2CCCC2)n1CCCN1CCC[C@@H]1C(=O)N(C)C ZINC001539231868 1071578541 /nfs/dbraw/zinc/57/85/41/1071578541.db2.gz XYFFIIZMBZLXRA-LJQANCHMSA-N 0 3 439.564 0.530 20 30 ICEDHN C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCCN1CCN(CC)CC1 ZINC001539265475 1071580298 /nfs/dbraw/zinc/58/02/98/1071580298.db2.gz GKINXBOAXVYOBL-FQEVSTJZSA-N 0 3 446.621 0.671 20 30 ICEDHN C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCCN1CCN(CC)CC1 ZINC001539265476 1071580281 /nfs/dbraw/zinc/58/02/81/1071580281.db2.gz GKINXBOAXVYOBL-HXUWFJFHSA-N 0 3 446.621 0.671 20 30 ICEDHN C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](C)N1CCN(CC)CC1 ZINC001539295781 1071582202 /nfs/dbraw/zinc/58/22/02/1071582202.db2.gz GAVVLHGIFPHMIV-MOPGFXCFSA-N 0 3 449.625 0.377 20 30 ICEDHN C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](C)N1CCN(CC)CC1 ZINC001539295782 1071582263 /nfs/dbraw/zinc/58/22/63/1071582263.db2.gz GAVVLHGIFPHMIV-OALUTQOASA-N 0 3 449.625 0.377 20 30 ICEDHN C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H](C)N1CCN(CC)CC1 ZINC001539295783 1071582353 /nfs/dbraw/zinc/58/23/53/1071582353.db2.gz GAVVLHGIFPHMIV-RBUKOAKNSA-N 0 3 449.625 0.377 20 30 ICEDHN C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H](C)N1CCN(CC)CC1 ZINC001539295784 1071582331 /nfs/dbraw/zinc/58/23/31/1071582331.db2.gz GAVVLHGIFPHMIV-RTBURBONSA-N 0 3 449.625 0.377 20 30 ICEDHN C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H](C)N2CCN(CC)CC2)CC1 ZINC001539427974 1071589540 /nfs/dbraw/zinc/58/95/40/1071589540.db2.gz KZMAEQSSXIRBHD-FQEVSTJZSA-N 0 3 442.612 0.295 20 30 ICEDHN C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H](C)N2CCN(CC)CC2)CC1 ZINC001539427975 1071589365 /nfs/dbraw/zinc/58/93/65/1071589365.db2.gz KZMAEQSSXIRBHD-HXUWFJFHSA-N 0 3 442.612 0.295 20 30 ICEDHN C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCN2CCN(C)C(C)(C)C2)CC1 ZINC001539428765 1071589423 /nfs/dbraw/zinc/58/94/23/1071589423.db2.gz WMCMEKHWYDSFTN-UHFFFAOYSA-N 0 3 442.612 0.295 20 30 ICEDHN C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2C[C@H](C)N2CCN(CC)CC2)CC1 ZINC001539444714 1071592632 /nfs/dbraw/zinc/59/26/32/1071592632.db2.gz SZDQBWCXIMOJOX-IBGZPJMESA-N 0 3 425.585 0.460 20 30 ICEDHN C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@H](C)N2CCN(CC)CC2)CC1 ZINC001539444717 1071592764 /nfs/dbraw/zinc/59/27/64/1071592764.db2.gz SZDQBWCXIMOJOX-LJQANCHMSA-N 0 3 425.585 0.460 20 30 ICEDHN C#CCN1CCN(c2nnc([C@H]3CCCO3)n2CCCN2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001539462935 1071595050 /nfs/dbraw/zinc/59/50/50/1071595050.db2.gz QDVMRKZULUJOJS-VQTJNVASSA-N 0 3 443.596 0.828 20 30 ICEDHN C#CCN1CCN(c2nnc([C@H]3CCCO3)n2CCCN2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001539462936 1071595143 /nfs/dbraw/zinc/59/51/43/1071595143.db2.gz QDVMRKZULUJOJS-WOJBJXKFSA-N 0 3 443.596 0.828 20 30 ICEDHN C#CCSCCn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001539517633 1071601687 /nfs/dbraw/zinc/60/16/87/1071601687.db2.gz QFOYSLNKTBMKAJ-MSOLQXFVSA-N 0 3 432.594 0.891 20 30 ICEDHN C#CCSCCn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001539517634 1071601605 /nfs/dbraw/zinc/60/16/05/1071601605.db2.gz QFOYSLNKTBMKAJ-QZTJIDSGSA-N 0 3 432.594 0.891 20 30 ICEDHN C#CCSCCn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001539517637 1071601750 /nfs/dbraw/zinc/60/17/50/1071601750.db2.gz QFOYSLNKTBMKAJ-ROUUACIJSA-N 0 3 432.594 0.891 20 30 ICEDHN C#CCSCCn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001539517639 1071601640 /nfs/dbraw/zinc/60/16/40/1071601640.db2.gz QFOYSLNKTBMKAJ-ZWKOTPCHSA-N 0 3 432.594 0.891 20 30 ICEDHN C=C(C)COCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC001539723179 1071611798 /nfs/dbraw/zinc/61/17/98/1071611798.db2.gz ZYACKZWUEGITIC-UHFFFAOYSA-N 0 3 447.584 0.753 20 30 ICEDHN CCOC(=O)CON=C(C(=O)NCCN1CCN(c2ccccc2)CC1)c1ccn[nH]1 ZINC001540697933 1071666240 /nfs/dbraw/zinc/66/62/40/1071666240.db2.gz VGHPWBNEJZSOFJ-UHFFFAOYSA-N 0 3 428.493 0.632 20 30 ICEDHN C=CCNC(=O)Cn1c(Cc2cccnc2)nnc1N1CC[C@H](N2CCN(CC)CC2)C1 ZINC001540872869 1071694489 /nfs/dbraw/zinc/69/44/89/1071694489.db2.gz CYZGNTFKLUFNPB-FQEVSTJZSA-N 0 3 438.580 0.782 20 30 ICEDHN C=CCNC(=O)Cn1c(Cc2cccnc2)nnc1N1CC[C@@H](N2CCN(CC)CC2)C1 ZINC001540872870 1071694475 /nfs/dbraw/zinc/69/44/75/1071694475.db2.gz CYZGNTFKLUFNPB-HXUWFJFHSA-N 0 3 438.580 0.782 20 30 ICEDHN C=CCNC(=O)Cn1c(Cc2ccccn2)nnc1N1CCN(C[C@H]2CCOC2)CC1 ZINC001540873347 1071694904 /nfs/dbraw/zinc/69/49/04/1071694904.db2.gz VYKFJZALQYIFAL-GOSISDBHSA-N 0 3 425.537 0.725 20 30 ICEDHN C=CCNC(=O)Cn1c(Cc2ccccn2)nnc1N1CCN(C[C@@H]2CCOC2)CC1 ZINC001540873348 1071694873 /nfs/dbraw/zinc/69/48/73/1071694873.db2.gz VYKFJZALQYIFAL-SFHVURJKSA-N 0 3 425.537 0.725 20 30 ICEDHN C=CCNC(=O)Cn1c([C@H]2CCCO2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC001540877247 1071697264 /nfs/dbraw/zinc/69/72/64/1071697264.db2.gz OVKOLDLOOYEICI-QGZVFWFLSA-N 0 3 431.541 0.176 20 30 ICEDHN C=CCS(=O)(=O)CCn1c(C(C)C)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001540897780 1071699644 /nfs/dbraw/zinc/69/96/44/1071699644.db2.gz SEHPGMLCKWMOPF-KRWDZBQOSA-N 0 3 438.598 0.745 20 30 ICEDHN C=CCS(=O)(=O)CCn1c(C(C)C)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001540897781 1071699606 /nfs/dbraw/zinc/69/96/06/1071699606.db2.gz SEHPGMLCKWMOPF-QGZVFWFLSA-N 0 3 438.598 0.745 20 30 ICEDHN C=CCS(=O)(=O)CCn1c(C2CC2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001540901960 1071701106 /nfs/dbraw/zinc/70/11/06/1071701106.db2.gz WARFNYKAMXMGMA-KRWDZBQOSA-N 0 3 436.582 0.499 20 30 ICEDHN C=CCS(=O)(=O)CCn1c(C2CC2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001540901961 1071701208 /nfs/dbraw/zinc/70/12/08/1071701208.db2.gz WARFNYKAMXMGMA-QGZVFWFLSA-N 0 3 436.582 0.499 20 30 ICEDHN C[C@H](C#N)CN(C)c1nnc([C@H]2CCC(=O)N2)n1CCCN1CCC[C@@H]1C(=O)N(C)C ZINC001541113546 1071754355 /nfs/dbraw/zinc/75/43/55/1071754355.db2.gz XXWMPTIJNDIHLN-BRWVUGGUSA-N 0 3 430.557 0.768 20 30 ICEDHN C[C@H](C#N)CN(C)c1nnc([C@@H]2CCC(=O)N2)n1CCCN1CCC[C@H]1C(=O)N(C)C ZINC001541113549 1071754522 /nfs/dbraw/zinc/75/45/22/1071754522.db2.gz XXWMPTIJNDIHLN-IKGGRYGDSA-N 0 3 430.557 0.768 20 30 ICEDHN C[C@H](C#N)CN(C)c1nnc([C@@H]2CCC(=O)N2)n1CCCN1CCC[C@@H]1C(=O)N(C)C ZINC001541113551 1071754428 /nfs/dbraw/zinc/75/44/28/1071754428.db2.gz XXWMPTIJNDIHLN-IXDOHACOSA-N 0 3 430.557 0.768 20 30 ICEDHN C[C@H](C#N)CN(C)c1nnc([C@H]2CCC(=O)N2)n1CCCN1CCC[C@H]1C(=O)N(C)C ZINC001541113553 1071754452 /nfs/dbraw/zinc/75/44/52/1071754452.db2.gz XXWMPTIJNDIHLN-ZACQAIPSSA-N 0 3 430.557 0.768 20 30 ICEDHN CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@H]1CCCN1CCCO ZINC001541675856 1071849791 /nfs/dbraw/zinc/84/97/91/1071849791.db2.gz ZSVQIBNNYRHJLQ-MOPGFXCFSA-N 0 3 444.584 0.440 20 30 ICEDHN CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@@H]1CCCN1CCCO ZINC001541675857 1071850620 /nfs/dbraw/zinc/85/06/20/1071850620.db2.gz ZSVQIBNNYRHJLQ-OALUTQOASA-N 0 3 444.584 0.440 20 30 ICEDHN CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@@H]1CCCN1CCCO ZINC001541675858 1071850669 /nfs/dbraw/zinc/85/06/69/1071850669.db2.gz ZSVQIBNNYRHJLQ-RBUKOAKNSA-N 0 3 444.584 0.440 20 30 ICEDHN CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@H]1CCCN1CCCO ZINC001541675859 1071850436 /nfs/dbraw/zinc/85/04/36/1071850436.db2.gz ZSVQIBNNYRHJLQ-RTBURBONSA-N 0 3 444.584 0.440 20 30 ICEDHN C#CCNC(=O)CN1CCCN(C(=O)c2ccc3[nH]c(=O)n(CCN(C)C)c3c2)CC1 ZINC001542895040 1072010158 /nfs/dbraw/zinc/01/01/58/1072010158.db2.gz XTBQENQCAUCZOD-UHFFFAOYSA-N 0 3 426.521 0.201 20 30 ICEDHN CCc1nnc(N2CCN(C[C@H]3CCOC3)CC2)n1CCNC(=O)C1N=CC=CC1=O ZINC001546540112 1072216362 /nfs/dbraw/zinc/21/63/62/1072216362.db2.gz FKVHOBVZEUQVLM-DVSFIDLUSA-N 0 3 429.525 0.525 20 30 ICEDHN CCc1nnc(N2CCN(C[C@@H]3CCOC3)CC2)n1CCNC(=O)C1N=CC=CC1=O ZINC001546540113 1072216540 /nfs/dbraw/zinc/21/65/40/1072216540.db2.gz FKVHOBVZEUQVLM-JVMRMLDLSA-N 0 3 429.525 0.525 20 30 ICEDHN CCc1nnc(N2CCN(C[C@@H]3CCOC3)CC2)n1CCNC(=O)C1N=CC=CC1=O ZINC001546540114 1072216526 /nfs/dbraw/zinc/21/65/26/1072216526.db2.gz FKVHOBVZEUQVLM-QBNCKDSPSA-N 0 3 429.525 0.525 20 30 ICEDHN CCc1nnc(N2CCN(C[C@H]3CCOC3)CC2)n1CCNC(=O)C1N=CC=CC1=O ZINC001546540115 1072216379 /nfs/dbraw/zinc/21/63/79/1072216379.db2.gz FKVHOBVZEUQVLM-ZBBYCGENSA-N 0 3 429.525 0.525 20 30 ICEDHN CCN1CCN([C@H](C)Cn2c([C@H]3OCC[C@H]3COC)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001547706345 1072332878 /nfs/dbraw/zinc/33/28/78/1072332878.db2.gz KWMBXYACMAJIBR-FYQPLNBISA-N 0 3 447.584 0.757 20 30 ICEDHN CCN1CCN([C@@H](C)Cn2c([C@H]3OCC[C@H]3COC)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001547706346 1072332948 /nfs/dbraw/zinc/33/29/48/1072332948.db2.gz KWMBXYACMAJIBR-HAGHYFMRSA-N 0 3 447.584 0.757 20 30 ICEDHN CCN1CCN([C@@H](C)Cn2c([C@H]3OCC[C@H]3COC)nnc2N2CCO[C@@H](C#N)C2)CC1 ZINC001547706347 1072332676 /nfs/dbraw/zinc/33/26/76/1072332676.db2.gz KWMBXYACMAJIBR-MUGJNUQGSA-N 0 3 447.584 0.757 20 30 ICEDHN CCN1CCN([C@H](C)Cn2c([C@H]3OCC[C@H]3COC)nnc2N2CCO[C@H](C#N)C2)CC1 ZINC001547706348 1072332895 /nfs/dbraw/zinc/33/28/95/1072332895.db2.gz KWMBXYACMAJIBR-WCIQWLHISA-N 0 3 447.584 0.757 20 30 ICEDHN CCN1CCN(C[C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CC[C@@](F)(C#N)C2)CC1 ZINC001547730528 1072339471 /nfs/dbraw/zinc/33/94/71/1072339471.db2.gz NGHHLEFMTDVSEY-CSODHUTKSA-N 0 3 432.548 0.945 20 30 ICEDHN CCN1CCN(C[C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CC[C@](F)(C#N)C2)CC1 ZINC001547730533 1072340174 /nfs/dbraw/zinc/34/01/74/1072340174.db2.gz NGHHLEFMTDVSEY-FIKGOQFSSA-N 0 3 432.548 0.945 20 30 ICEDHN CCN1CCN(C[C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CC[C@](F)(C#N)C2)CC1 ZINC001547730536 1072340341 /nfs/dbraw/zinc/34/03/41/1072340341.db2.gz NGHHLEFMTDVSEY-FVJLSDCUSA-N 0 3 432.548 0.945 20 30 ICEDHN CCN1CCN(C[C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CC[C@@](F)(C#N)C2)CC1 ZINC001547730539 1072340206 /nfs/dbraw/zinc/34/02/06/1072340206.db2.gz NGHHLEFMTDVSEY-XGHQBKJUSA-N 0 3 432.548 0.945 20 30 ICEDHN CCO[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCCN2CCN(CC)CC2)CCOC1 ZINC001547919897 1072390750 /nfs/dbraw/zinc/39/07/50/1072390750.db2.gz RQQDFJMRXCIRSS-DENIHFKCSA-N 0 3 447.584 0.687 20 30 ICEDHN CCO[C@@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCCN2CCN(CC)CC2)CCOC1 ZINC001547919898 1072390724 /nfs/dbraw/zinc/39/07/24/1072390724.db2.gz RQQDFJMRXCIRSS-KNQAVFIVSA-N 0 3 447.584 0.687 20 30 ICEDHN CCO[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCCN2CCN(CC)CC2)CCOC1 ZINC001547919899 1072391176 /nfs/dbraw/zinc/39/11/76/1072391176.db2.gz RQQDFJMRXCIRSS-SIKLNZKXSA-N 0 3 447.584 0.687 20 30 ICEDHN CCO[C@@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCCN2CCN(CC)CC2)CCOC1 ZINC001547919900 1072391114 /nfs/dbraw/zinc/39/11/14/1072391114.db2.gz RQQDFJMRXCIRSS-UGKGYDQZSA-N 0 3 447.584 0.687 20 30 ICEDHN CN1CCN(CCn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C#N)C2)CC1(C)C ZINC001554364254 1072568318 /nfs/dbraw/zinc/56/83/18/1072568318.db2.gz IAHOPHVVYMJDEQ-KRWDZBQOSA-N 0 3 430.557 0.155 20 30 ICEDHN CN1CCN(CCn2c(CN3CCCC3=O)nnc2N2CCO[C@H](C#N)C2)CC1(C)C ZINC001554364255 1072568664 /nfs/dbraw/zinc/56/86/64/1072568664.db2.gz IAHOPHVVYMJDEQ-QGZVFWFLSA-N 0 3 430.557 0.155 20 30 ICEDHN CNS(=O)(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN(CC2CC2)CC1 ZINC001554504175 1072659571 /nfs/dbraw/zinc/65/95/71/1072659571.db2.gz WGYABTOPABIVHM-UHFFFAOYSA-N 0 3 429.550 0.898 20 30 ICEDHN CNS(=O)(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCN(CC2CC2)CC1 ZINC001554505268 1072661153 /nfs/dbraw/zinc/66/11/53/1072661153.db2.gz TZAXVZLPCAANMP-UHFFFAOYSA-N 0 3 429.550 0.898 20 30 ICEDHN COCCN(C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CC(=O)N(C)C[C@@H]1C ZINC001555528445 1072796954 /nfs/dbraw/zinc/79/69/54/1072796954.db2.gz DILPTLPGZQYOOC-KRWDZBQOSA-N 0 3 441.536 0.974 20 30 ICEDHN COCCN(C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CC(=O)N(C)C[C@H]1C ZINC001555528448 1072797023 /nfs/dbraw/zinc/79/70/23/1072797023.db2.gz DILPTLPGZQYOOC-QGZVFWFLSA-N 0 3 441.536 0.974 20 30 ICEDHN COCCN(C)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCN(C)C(=O)C1 ZINC001555529201 1072797078 /nfs/dbraw/zinc/79/70/78/1072797078.db2.gz LVXMDNABDBIBEZ-UHFFFAOYSA-N 0 3 427.509 0.585 20 30 ICEDHN COCCN(C)CCN1C[C@@H](NC(=O)c2cc(S(=O)(=O)CC#N)ccc2F)CC1=O ZINC001556885836 1072990950 /nfs/dbraw/zinc/99/09/50/1072990950.db2.gz UDKXEYVZCIBWPA-AWEZNQCLSA-N 0 3 440.497 0.032 20 30 ICEDHN COCCN(C)CCN1C[C@H](NC(=O)c2cc(S(=O)(=O)CC#N)ccc2F)CC1=O ZINC001556885837 1072990879 /nfs/dbraw/zinc/99/08/79/1072990879.db2.gz UDKXEYVZCIBWPA-CQSZACIVSA-N 0 3 440.497 0.032 20 30 ICEDHN CCOC(=O)CON=C(C(=O)N1C[C@H]2OCCN(Cc3ccccc3)[C@H]2C1)c1cc[nH]n1 ZINC001557482539 1073048350 /nfs/dbraw/zinc/04/83/50/1073048350.db2.gz QLIISOCOYIYVRZ-RBUKOAKNSA-N 0 3 441.488 0.805 20 30 ICEDHN C#CCNS(=O)(=O)N1CCN(C(=O)CCCN2CCN(c3ccccc3)CC2)CC1 ZINC001558073668 1073124150 /nfs/dbraw/zinc/12/41/50/1073124150.db2.gz WZUCETIGBWZTSW-UHFFFAOYSA-N 0 3 433.578 0.201 20 30 ICEDHN NC(=O)C1(N2CCCCC2)CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC001558125077 1073133633 /nfs/dbraw/zinc/13/36/33/1073133633.db2.gz SOZUJQMOTDEMIB-UHFFFAOYSA-N 0 3 447.561 0.448 20 30 ICEDHN CN1CCN(C)CCN(C(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC001558543763 1073185304 /nfs/dbraw/zinc/18/53/04/1073185304.db2.gz MPUMWOWQNPSOEQ-UHFFFAOYSA-N 0 3 435.594 0.991 20 30 ICEDHN Cc1ccccc1CN1CCCN(C(=O)CN2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)CC1 ZINC001560193442 1073287797 /nfs/dbraw/zinc/28/77/97/1073287797.db2.gz ABVPOYAQODQEKF-RBBKRZOGSA-N 0 3 430.574 0.900 20 30 ICEDHN N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)C[C@@]34CCN(C3)CCC4)CC2)cc1 ZINC001561108534 1073302268 /nfs/dbraw/zinc/30/22/68/1073302268.db2.gz VINDILULTCLCKO-IBGZPJMESA-N 0 3 438.575 0.680 20 30 ICEDHN C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(N3CCN(CC)CC3)cc2)CC1 ZINC001562104400 1073439168 /nfs/dbraw/zinc/43/91/68/1073439168.db2.gz VDBXLYDRKVQOGI-UHFFFAOYSA-N 0 3 434.566 0.446 20 30 ICEDHN CCN1CCN(Cc2ccc(CNC(=O)N3C[C@H]4CS(=O)(=O)C[C@@]4(C#N)C3)cc2)CC1 ZINC001563424522 1073487806 /nfs/dbraw/zinc/48/78/06/1073487806.db2.gz UOFUZEHGSHAGSL-RBBKRZOGSA-N 0 3 445.589 0.904 20 30 ICEDHN C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](c2ccsc2)N(CC)CC)CC1 ZINC001563459071 1073490878 /nfs/dbraw/zinc/49/08/78/1073490878.db2.gz JYHRUOQNBJQDKC-KRWDZBQOSA-N 0 3 427.596 0.926 20 30 ICEDHN C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H](c2ccsc2)N(CC)CC)CC1 ZINC001563459072 1073490944 /nfs/dbraw/zinc/49/09/44/1073490944.db2.gz JYHRUOQNBJQDKC-QGZVFWFLSA-N 0 3 427.596 0.926 20 30 ICEDHN C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](c2ccc(C)cc2)N2CCCC2)CC1 ZINC001563829273 1073514982 /nfs/dbraw/zinc/51/49/82/1073514982.db2.gz HYFPIWQOUMBZQH-FQEVSTJZSA-N 0 3 433.578 0.927 20 30 ICEDHN C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H](c2ccc(C)cc2)N2CCCC2)CC1 ZINC001563829274 1073514897 /nfs/dbraw/zinc/51/48/97/1073514897.db2.gz HYFPIWQOUMBZQH-HXUWFJFHSA-N 0 3 433.578 0.927 20 30 ICEDHN CN1CCN(Cc2cccc(CNC(=O)N3C[C@H]4CS(=O)(=O)C[C@@]4(C#N)C3)c2)CC1 ZINC001563926815 1073522380 /nfs/dbraw/zinc/52/23/80/1073522380.db2.gz XOCJOFIHFLVSPL-PZJWPPBQSA-N 0 3 431.562 0.514 20 30 ICEDHN N#C[C@@]12CN(C(=O)NC[C@H]3CN(Cc4ccccc4)CCCO3)C[C@H]1CS(=O)(=O)C2 ZINC001564563055 1073556106 /nfs/dbraw/zinc/55/61/06/1073556106.db2.gz PKIIYQYKQDFLOI-ZJOUEHCJSA-N 0 3 432.546 0.857 20 30 ICEDHN N#C[C@@]12CN(C(=O)NC[C@@H]3CN(Cc4ccccc4)CCCO3)C[C@H]1CS(=O)(=O)C2 ZINC001564563056 1073556238 /nfs/dbraw/zinc/55/62/38/1073556238.db2.gz PKIIYQYKQDFLOI-ZVDOUQERSA-N 0 3 432.546 0.857 20 30 ICEDHN C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H](c2ccc(SC)cc2)N(C)C)CC1 ZINC001564816983 1071763644 /nfs/dbraw/zinc/76/36/44/1071763644.db2.gz ZSXNBIPFCQQTCU-GOSISDBHSA-N 0 3 439.607 0.806 20 30 ICEDHN C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](c2ccc(SC)cc2)N(C)C)CC1 ZINC001564816986 1071763469 /nfs/dbraw/zinc/76/34/69/1071763469.db2.gz ZSXNBIPFCQQTCU-SFHVURJKSA-N 0 3 439.607 0.806 20 30 ICEDHN C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)s1 ZINC001566673858 1071912563 /nfs/dbraw/zinc/91/25/63/1071912563.db2.gz VOGQUXLFHIQRQW-INIZCTEOSA-N 0 3 440.591 0.520 20 30 ICEDHN C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)s1 ZINC001566673859 1071912653 /nfs/dbraw/zinc/91/26/53/1071912653.db2.gz VOGQUXLFHIQRQW-MRXNPFEDSA-N 0 3 440.591 0.520 20 30 ICEDHN N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)NCC(=O)NCCN3CCCCC3)C2=O)cc1 ZINC001569057097 1071968199 /nfs/dbraw/zinc/96/81/99/1071968199.db2.gz CIGOAFSHQBNZPI-GOSISDBHSA-N 0 3 440.504 0.482 20 30 ICEDHN N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)NCC(=O)NCCN3CCCCC3)C2=O)cc1 ZINC001569057098 1071968055 /nfs/dbraw/zinc/96/80/55/1071968055.db2.gz CIGOAFSHQBNZPI-SFHVURJKSA-N 0 3 440.504 0.482 20 30 ICEDHN C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OCCCN3CCN(C)CC3)cc2)C1=O ZINC001585439810 1072151798 /nfs/dbraw/zinc/15/17/98/1072151798.db2.gz VRTRUABRWFOYBE-UHFFFAOYSA-N 0 3 443.504 0.618 20 30 ICEDHN C#CCN1CCC(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC001586834730 1072234969 /nfs/dbraw/zinc/23/49/69/1072234969.db2.gz BHMJTYHYCCDOOU-UHFFFAOYSA-N 0 3 448.589 0.608 20 30 ICEDHN CN(C)CC#CCNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccccc1C(F)(F)F ZINC001587078704 1072250179 /nfs/dbraw/zinc/25/01/79/1072250179.db2.gz GHDJNEQVFJFUJV-AWEZNQCLSA-N 0 3 448.467 0.299 20 30 ICEDHN CN(C)CC#CCNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccccc1C(F)(F)F ZINC001587078705 1072250085 /nfs/dbraw/zinc/25/00/85/1072250085.db2.gz GHDJNEQVFJFUJV-CQSZACIVSA-N 0 3 448.467 0.299 20 30 ICEDHN C#C[C@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCCN1CCN(CC)CC1 ZINC001587562997 1072276349 /nfs/dbraw/zinc/27/63/49/1072276349.db2.gz WCEJIFYRNHVTNT-DLBZAZTESA-N 0 3 425.603 0.374 20 30 ICEDHN C#C[C@@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCCN1CCN(CC)CC1 ZINC001587562998 1072276187 /nfs/dbraw/zinc/27/61/87/1072276187.db2.gz WCEJIFYRNHVTNT-IAGOWNOFSA-N 0 3 425.603 0.374 20 30 ICEDHN C#C[C@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCCN1CCN(CC)CC1 ZINC001587562999 1072276417 /nfs/dbraw/zinc/27/64/17/1072276417.db2.gz WCEJIFYRNHVTNT-IRXDYDNUSA-N 0 3 425.603 0.374 20 30 ICEDHN C#C[C@@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCCN1CCN(CC)CC1 ZINC001587563000 1072276238 /nfs/dbraw/zinc/27/62/38/1072276238.db2.gz WCEJIFYRNHVTNT-SJORKVTESA-N 0 3 425.603 0.374 20 30 ICEDHN C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(CN2CCOCC2)CC1 ZINC001587809139 1072290329 /nfs/dbraw/zinc/29/03/29/1072290329.db2.gz ZREYBABVNROPAR-KRWDZBQOSA-N 0 3 438.598 0.850 20 30 ICEDHN C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(CN2CCOCC2)CC1 ZINC001587809140 1072290270 /nfs/dbraw/zinc/29/02/70/1072290270.db2.gz ZREYBABVNROPAR-QGZVFWFLSA-N 0 3 438.598 0.850 20 30 ICEDHN C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)N(CC)C[C@@H]1C ZINC001587860823 1072293095 /nfs/dbraw/zinc/29/30/95/1072293095.db2.gz CALFVQSABPVYBX-BZSNNMDCSA-N 0 3 438.598 0.943 20 30 ICEDHN C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)N(CC)C[C@H]1C ZINC001587860825 1072293267 /nfs/dbraw/zinc/29/32/67/1072293267.db2.gz CALFVQSABPVYBX-KSZLIROESA-N 0 3 438.598 0.943 20 30 ICEDHN C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C)N(CC)C[C@H]1C ZINC001587860829 1072293129 /nfs/dbraw/zinc/29/31/29/1072293129.db2.gz CALFVQSABPVYBX-KURKYZTESA-N 0 3 438.598 0.943 20 30 ICEDHN C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C)N(CC)C[C@@H]1C ZINC001587860833 1072293192 /nfs/dbraw/zinc/29/31/92/1072293192.db2.gz CALFVQSABPVYBX-SQNIBIBYSA-N 0 3 438.598 0.943 20 30 ICEDHN C#CCCCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC001587879605 1072294840 /nfs/dbraw/zinc/29/48/40/1072294840.db2.gz XIOTVFQROVODEE-UHFFFAOYSA-N 0 3 427.553 0.558 20 30 ICEDHN C#CCN(c1nnc(-c2cnn(C)c2)n1CC1(N(C)C)CCC1)[C@H]1CCS(=O)(=O)C1 ZINC001588049210 1072307464 /nfs/dbraw/zinc/30/74/64/1072307464.db2.gz CBWWIIDCEILDEG-KRWDZBQOSA-N 0 3 431.566 0.790 20 30 ICEDHN C#CCN(c1nnc(-c2cnn(C)c2)n1CC1(N(C)C)CCC1)[C@@H]1CCS(=O)(=O)C1 ZINC001588049211 1072307820 /nfs/dbraw/zinc/30/78/20/1072307820.db2.gz CBWWIIDCEILDEG-QGZVFWFLSA-N 0 3 431.566 0.790 20 30 ICEDHN C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC(C)(C)CN(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC001588050100 1072308454 /nfs/dbraw/zinc/30/84/54/1072308454.db2.gz PAMAAXCPEYQVTK-CVEARBPZSA-N 0 3 436.582 0.444 20 30 ICEDHN C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC(C)(C)CN(C)C)[C@H]1CCS(=O)(=O)C1 ZINC001588050101 1072308335 /nfs/dbraw/zinc/30/83/35/1072308335.db2.gz PAMAAXCPEYQVTK-HOTGVXAUSA-N 0 3 436.582 0.444 20 30 ICEDHN C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC(C)(C)CN(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC001588050102 1072308278 /nfs/dbraw/zinc/30/82/78/1072308278.db2.gz PAMAAXCPEYQVTK-HZPDHXFCSA-N 0 3 436.582 0.444 20 30 ICEDHN C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC(C)(C)CN(C)C)[C@H]1CCS(=O)(=O)C1 ZINC001588050103 1072308397 /nfs/dbraw/zinc/30/83/97/1072308397.db2.gz PAMAAXCPEYQVTK-JKSUJKDBSA-N 0 3 436.582 0.444 20 30 ICEDHN 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