smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)[C@@]1(C)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000430247654 1070822330 /nfs/dbraw/zinc/82/23/30/1070822330.db2.gz DEEIBZJRDNHNJE-FQEVSTJZSA-N 0 3 433.534 -0.151 20 30 IBEDHN CNC(=O)[C@]1(C)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000430247656 1070823297 /nfs/dbraw/zinc/82/32/97/1070823297.db2.gz DEEIBZJRDNHNJE-HXUWFJFHSA-N 0 3 433.534 -0.151 20 30 IBEDHN CN(C)CC(=O)N1CCN(c2ccc(C#N)c(N3CCN(C(=O)CN(C)C)CC3)n2)CC1 ZINC000436314964 1071906510 /nfs/dbraw/zinc/90/65/10/1071906510.db2.gz ZGQNNGCYVVGPFG-UHFFFAOYSA-N 0 3 442.568 -0.626 20 30 IBEDHN COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1C1CCN(C)CC1 ZINC000440384120 1072143153 /nfs/dbraw/zinc/14/31/53/1072143153.db2.gz BNZYUDLCLLDVOF-UHFFFAOYSA-N 0 3 441.513 -0.093 20 30 IBEDHN C=CCN1CCC(NC(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1 ZINC000442286009 1072418435 /nfs/dbraw/zinc/41/84/35/1072418435.db2.gz AKWXYAPGFGEZSN-UHFFFAOYSA-N 0 3 449.533 -0.488 20 30 IBEDHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)Nc1ccn(CC(=O)N(C)C)n1 ZINC000444502730 1073307273 /nfs/dbraw/zinc/30/72/73/1073307273.db2.gz RBPAVWYSAMFWFN-UHFFFAOYSA-N 0 3 425.493 0.372 20 30 IBEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN(CCO)C2CCOCC2)CC1 ZINC000444779897 1072657332 /nfs/dbraw/zinc/65/73/32/1072657332.db2.gz ZIKNHGHOKSSMMM-UHFFFAOYSA-N 0 3 436.534 -0.136 20 30 IBEDHN CNC(=O)Cn1nc(NC(=O)C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)cc1C ZINC000445611262 1073314396 /nfs/dbraw/zinc/31/43/96/1073314396.db2.gz CVKVWSZACPATSK-UHFFFAOYSA-N 0 3 425.493 0.338 20 30 IBEDHN N#Cc1cccnc1-n1cc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)cn1 ZINC000460576271 1072562331 /nfs/dbraw/zinc/56/23/31/1072562331.db2.gz BMHCNYCJFSNPIU-UHFFFAOYSA-N 0 3 436.476 -0.156 20 30 IBEDHN CN1CCC[C@H]1C(=O)N1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1 ZINC000460718803 1073125601 /nfs/dbraw/zinc/12/56/01/1073125601.db2.gz LWNCCZOXSVDYIV-KRWDZBQOSA-N 0 3 436.476 -0.158 20 30 IBEDHN CN1CCC[C@@H]1C(=O)N1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1 ZINC000460718804 1073125508 /nfs/dbraw/zinc/12/55/08/1073125508.db2.gz LWNCCZOXSVDYIV-QGZVFWFLSA-N 0 3 436.476 -0.158 20 30 IBEDHN C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCCCN1CCN(CCO)CC1 ZINC000465175205 1072572636 /nfs/dbraw/zinc/57/26/36/1072572636.db2.gz ATRPBRHKDDPVQW-GOSISDBHSA-N 0 3 430.557 -0.042 20 30 IBEDHN C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCCCN1CCN(CCO)CC1 ZINC000465175206 1072572538 /nfs/dbraw/zinc/57/25/38/1072572538.db2.gz ATRPBRHKDDPVQW-SFHVURJKSA-N 0 3 430.557 -0.042 20 30 IBEDHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1 ZINC000467530757 1074537895 /nfs/dbraw/zinc/53/78/95/1074537895.db2.gz DFESIRQIMRRFQM-UHFFFAOYSA-N 0 3 432.506 -0.146 20 30 IBEDHN CN(C)CCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1=O ZINC000468209376 1074563725 /nfs/dbraw/zinc/56/37/25/1074563725.db2.gz HXXMDTDGIWNAOV-KRWDZBQOSA-N 0 3 433.534 -0.199 20 30 IBEDHN CN(C)CCN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1=O ZINC000468209377 1074563634 /nfs/dbraw/zinc/56/36/34/1074563634.db2.gz HXXMDTDGIWNAOV-QGZVFWFLSA-N 0 3 433.534 -0.199 20 30 IBEDHN CN(C)CCN(Cc1cccc(C#N)c1)C(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1 ZINC000468705423 1074585705 /nfs/dbraw/zinc/58/57/05/1074585705.db2.gz BXDIZEWKKWJPIS-UHFFFAOYSA-N 0 3 432.506 -0.146 20 30 IBEDHN C[C@H](CO)N1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000469861526 1074629602 /nfs/dbraw/zinc/62/96/02/1074629602.db2.gz KJABKFJODCUMLR-GOSISDBHSA-N 0 3 449.577 -0.220 20 30 IBEDHN C[C@@H](CO)N1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000469861527 1074629712 /nfs/dbraw/zinc/62/97/12/1074629712.db2.gz KJABKFJODCUMLR-SFHVURJKSA-N 0 3 449.577 -0.220 20 30 IBEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC[C@@H](CC(N)=O)C2)CC1 ZINC000472282595 1071153306 /nfs/dbraw/zinc/15/33/06/1071153306.db2.gz FZBYBBZOULPZBJ-INIZCTEOSA-N 0 3 433.534 -0.021 20 30 IBEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC[C@H](CC(N)=O)C2)CC1 ZINC000472282598 1071153393 /nfs/dbraw/zinc/15/33/93/1071153393.db2.gz FZBYBBZOULPZBJ-MRXNPFEDSA-N 0 3 433.534 -0.021 20 30 IBEDHN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000481435163 1073370507 /nfs/dbraw/zinc/37/05/07/1073370507.db2.gz MHEZBTZXPSEWFI-INIZCTEOSA-N 0 3 433.534 -0.008 20 30 IBEDHN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000481435164 1073370495 /nfs/dbraw/zinc/37/04/95/1073370495.db2.gz MHEZBTZXPSEWFI-MRXNPFEDSA-N 0 3 433.534 -0.008 20 30 IBEDHN C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000481441866 1073371470 /nfs/dbraw/zinc/37/14/70/1073371470.db2.gz WKVCZHGIIGMHIV-INIZCTEOSA-N 0 3 433.534 -0.008 20 30 IBEDHN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000481441869 1073371461 /nfs/dbraw/zinc/37/14/61/1073371461.db2.gz WKVCZHGIIGMHIV-MRXNPFEDSA-N 0 3 433.534 -0.008 20 30 IBEDHN CN(CC(=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000483918064 1073463598 /nfs/dbraw/zinc/46/35/98/1073463598.db2.gz WHNWAFGYSIGARE-GOSISDBHSA-N 0 3 433.534 -0.056 20 30 IBEDHN CN(CC(=O)N1CCN(C(=O)[C@@H]2CCCN2C)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000483918065 1073463378 /nfs/dbraw/zinc/46/33/78/1073463378.db2.gz WHNWAFGYSIGARE-SFHVURJKSA-N 0 3 433.534 -0.056 20 30 IBEDHN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC000483924670 1073461166 /nfs/dbraw/zinc/46/11/66/1073461166.db2.gz ZMAQTMJAJBVWNV-CRAIPNDOSA-N 0 3 433.534 -0.010 20 30 IBEDHN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC000483924671 1073461349 /nfs/dbraw/zinc/46/13/49/1073461349.db2.gz ZMAQTMJAJBVWNV-MAUKXSAKSA-N 0 3 433.534 -0.010 20 30 IBEDHN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC000483924672 1073461266 /nfs/dbraw/zinc/46/12/66/1073461266.db2.gz ZMAQTMJAJBVWNV-QAPCUYQASA-N 0 3 433.534 -0.010 20 30 IBEDHN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC000483924674 1073462065 /nfs/dbraw/zinc/46/20/65/1073462065.db2.gz ZMAQTMJAJBVWNV-YJBOKZPZSA-N 0 3 433.534 -0.010 20 30 IBEDHN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC000483927839 1073461857 /nfs/dbraw/zinc/46/18/57/1073461857.db2.gz MOZBGHDFGNVXNZ-CRAIPNDOSA-N 0 3 433.534 -0.010 20 30 IBEDHN C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC000483927841 1073462053 /nfs/dbraw/zinc/46/20/53/1073462053.db2.gz MOZBGHDFGNVXNZ-MAUKXSAKSA-N 0 3 433.534 -0.010 20 30 IBEDHN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC000483927843 1073461996 /nfs/dbraw/zinc/46/19/96/1073461996.db2.gz MOZBGHDFGNVXNZ-QAPCUYQASA-N 0 3 433.534 -0.010 20 30 IBEDHN C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC000483927851 1073461983 /nfs/dbraw/zinc/46/19/83/1073461983.db2.gz MOZBGHDFGNVXNZ-YJBOKZPZSA-N 0 3 433.534 -0.010 20 30 IBEDHN CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C1(CO)CCOCC1 ZINC000484676351 1073497337 /nfs/dbraw/zinc/49/73/37/1073497337.db2.gz GCXJEBPMTRKIGB-UHFFFAOYSA-N 0 3 436.534 -0.136 20 30 IBEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(C(=O)[C@H]4CCCN4C)CC3)CC2)o1 ZINC000486239024 1073543008 /nfs/dbraw/zinc/54/30/08/1073543008.db2.gz GWOXTLUWEGWCQQ-GOSISDBHSA-N 0 3 429.525 -0.258 20 30 IBEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(C(=O)[C@@H]4CCCN4C)CC3)CC2)o1 ZINC000486239025 1073542871 /nfs/dbraw/zinc/54/28/71/1073542871.db2.gz GWOXTLUWEGWCQQ-SFHVURJKSA-N 0 3 429.525 -0.258 20 30 IBEDHN CN(CC(=O)N1CCN(C(=O)CN2CCCC2)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000487564464 1073571833 /nfs/dbraw/zinc/57/18/33/1073571833.db2.gz OCSLZBXPRZPXLZ-UHFFFAOYSA-N 0 3 433.534 -0.055 20 30 IBEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(C(=O)CN4CCCC4)CC3)CC2)o1 ZINC000489121192 1073601972 /nfs/dbraw/zinc/60/19/72/1073601972.db2.gz GGODLPRXGOUSIG-UHFFFAOYSA-N 0 3 429.525 -0.257 20 30 IBEDHN Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCN3CCN(C)C(C)(C)C3)CC2)c1C#N ZINC000496327286 1072727923 /nfs/dbraw/zinc/72/79/23/1072727923.db2.gz LHVPYMGWLRCVQN-UHFFFAOYSA-N 0 3 430.557 -0.609 20 30 IBEDHN CN1CCN(CCNC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1(C)C ZINC000496332308 1072727266 /nfs/dbraw/zinc/72/72/66/1072727266.db2.gz QTWXITOGMTVPSN-IBGZPJMESA-N 0 3 440.548 -0.082 20 30 IBEDHN CN1CCN(CCNC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1(C)C ZINC000496332314 1072727348 /nfs/dbraw/zinc/72/73/48/1072727348.db2.gz QTWXITOGMTVPSN-LJQANCHMSA-N 0 3 440.548 -0.082 20 30 IBEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC(O)(CN4CCOCC4)CC3)CC2)o1 ZINC000501110925 1071648624 /nfs/dbraw/zinc/64/86/24/1071648624.db2.gz KUJDXKXMFPHVIV-UHFFFAOYSA-N 0 3 432.525 -0.338 20 30 IBEDHN C[C@H]1CC[C@@H](C(N)=O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000503524661 1071724864 /nfs/dbraw/zinc/72/48/64/1071724864.db2.gz ZAVOGQBPRVBLPH-DOTOQJQBSA-N 0 3 433.534 -0.023 20 30 IBEDHN C[C@@H]1CC[C@@H](C(N)=O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000503524667 1071725370 /nfs/dbraw/zinc/72/53/70/1071725370.db2.gz ZAVOGQBPRVBLPH-NVXWUHKLSA-N 0 3 433.534 -0.023 20 30 IBEDHN C[C@H]1CC[C@H](C(N)=O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000503524668 1071724677 /nfs/dbraw/zinc/72/46/77/1071724677.db2.gz ZAVOGQBPRVBLPH-RDJZCZTQSA-N 0 3 433.534 -0.023 20 30 IBEDHN C[C@@H]1CC[C@H](C(N)=O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000503524670 1071724622 /nfs/dbraw/zinc/72/46/22/1071724622.db2.gz ZAVOGQBPRVBLPH-WBVHZDCISA-N 0 3 433.534 -0.023 20 30 IBEDHN COCCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C1CCN(C)CC1 ZINC000505665760 1071862096 /nfs/dbraw/zinc/86/20/96/1071862096.db2.gz VARQFBISERBVLI-UHFFFAOYSA-N 0 3 444.561 -0.516 20 30 IBEDHN C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC2(N(C)C)Cc3ccccc3C2)CC1 ZINC000506421568 1072036618 /nfs/dbraw/zinc/03/66/18/1072036618.db2.gz MGNDEBCKGMJHLU-UHFFFAOYSA-N 0 3 427.549 -0.352 20 30 IBEDHN CCN(CC)CC(=O)N1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1 ZINC000507728606 1072228008 /nfs/dbraw/zinc/22/80/08/1072228008.db2.gz YLFDSRVIYLLCJT-UHFFFAOYSA-N 0 3 431.541 -0.011 20 30 IBEDHN C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC000508895886 1073136472 /nfs/dbraw/zinc/13/64/72/1073136472.db2.gz QBPIJDLURISLBG-HNNXBMFYSA-N 0 3 425.559 -0.181 20 30 IBEDHN C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC000508895888 1073138482 /nfs/dbraw/zinc/13/84/82/1073138482.db2.gz QBPIJDLURISLBG-OAHLLOKOSA-N 0 3 425.559 -0.181 20 30 IBEDHN CN(C)CCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1=O ZINC000510337720 1070945118 /nfs/dbraw/zinc/94/51/18/1070945118.db2.gz CPIVDBZKPGILLD-KRWDZBQOSA-N 0 3 433.534 -0.199 20 30 IBEDHN CN(C)CCN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1=O ZINC000510337724 1070945133 /nfs/dbraw/zinc/94/51/33/1070945133.db2.gz CPIVDBZKPGILLD-QGZVFWFLSA-N 0 3 433.534 -0.199 20 30 IBEDHN CCn1nccc1C=c1sc(=C(C#N)C(=O)NCCOC)n(C2CCN(C)CC2)c1=O ZINC000512728035 1071561992 /nfs/dbraw/zinc/56/19/92/1071561992.db2.gz CFANHBGOCKWCSY-UHFFFAOYSA-N 0 3 444.561 -0.341 20 30 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COCCNC(=O)C(C#N)=c1sc(=Cc2ccncc2)c(=O)n1C1CCN(C)CC1 ZINC000517980897 1072019164 /nfs/dbraw/zinc/01/91/64/1072019164.db2.gz XVKUNGZGWWWTQE-UHFFFAOYSA-N 0 3 427.530 -0.163 20 30 IBEDHN CN1CCC(n2c(=O)c(=Cc3ccncc3)sc2=C(C#N)C(=O)N2CCOCC2)CC1 ZINC000517982915 1072019273 /nfs/dbraw/zinc/01/92/73/1072019273.db2.gz CAAZSVDFMQDEGG-UHFFFAOYSA-N 0 3 439.541 -0.067 20 30 IBEDHN Cc1ccc(C(=O)NCCCCN2CCN(CCO)CC2)cc1S(=O)(=O)NCC#N ZINC000533933722 1073105468 /nfs/dbraw/zinc/10/54/68/1073105468.db2.gz VUVBBEISBTUEQV-UHFFFAOYSA-N 0 3 437.566 -0.083 20 30 IBEDHN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCCCN1CCN(CCO)CC1 ZINC000535379647 1072439470 /nfs/dbraw/zinc/43/94/70/1072439470.db2.gz VIAFSVSITVDSIR-KRWDZBQOSA-N 0 3 437.566 -0.269 20 30 IBEDHN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCCCN1CCN(CCO)CC1 ZINC000535379648 1072439513 /nfs/dbraw/zinc/43/95/13/1072439513.db2.gz VIAFSVSITVDSIR-QGZVFWFLSA-N 0 3 437.566 -0.269 20 30 IBEDHN CN(CC(=O)NCCCCN1CCN(CCO)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000535379887 1072439389 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