smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[C@@H]1NC(=O)[N-]C1=O)NCC[NH+]1CCCCCC1 ZINC000159867536 351966633 /nfs/dbraw/zinc/96/66/33/351966633.db2.gz ABLRKEALSSLPTC-JTQLQIEISA-N 0 3 282.344 -0.423 20 70 CBIDHN CN1N=C(C(=O)NC[C@@H](O)CN2CCCCC2)CCC1=O ZINC000160248842 351968995 /nfs/dbraw/zinc/96/89/95/351968995.db2.gz DMDRQVVMDIPARI-LLVKDONJSA-N 0 3 296.371 -0.442 20 70 CBIDHN O=C(NCC1CCN(CCO)CC1)c1ccn[nH]1 ZINC000160643772 351971121 /nfs/dbraw/zinc/97/11/21/351971121.db2.gz OTSDDXDHWVGHHS-UHFFFAOYSA-N 0 3 252.318 -0.156 20 70 CBIDHN C[C@@H](C(=O)NC[C@H](O)CN1CCCCC1)N(C)C ZINC000160652213 351971869 /nfs/dbraw/zinc/97/18/69/351971869.db2.gz RFHZMMHGQCXVHU-RYUDHWBXSA-N 0 3 257.378 -0.101 20 70 CBIDHN Cc1nc(S(=O)(=O)[N-]C[C@@](C)(O)C[NH+](C)C)cn1C ZINC000161457611 351974627 /nfs/dbraw/zinc/97/46/27/351974627.db2.gz LYLHIWHTTAOFOA-LLVKDONJSA-N 0 3 290.389 -0.681 20 70 CBIDHN CCN1C[C@@H](C(=O)NC[C@H](O)CN2CCCCC2)CC1=O ZINC000160453240 372817968 /nfs/dbraw/zinc/81/79/68/372817968.db2.gz KGKBMCYDVWGEPO-STQMWFEESA-N 0 3 297.399 -0.182 20 70 CBIDHN O=C(CN1CCCCC1=O)NC[C@H](O)CN1CCCCC1 ZINC000160069435 207390926 /nfs/dbraw/zinc/39/09/26/207390926.db2.gz WPTVCXHKOBFLSL-ZDUSSCGKSA-N 0 3 297.399 -0.038 20 70 CBIDHN O=S(=O)(NCC1CCN(CCO)CC1)c1c[nH]cn1 ZINC000161421678 207392052 /nfs/dbraw/zinc/39/20/52/207392052.db2.gz UXPXZAKWZFUFDE-UHFFFAOYSA-N 0 3 288.373 -0.608 20 70 CBIDHN COC(=O)[C@@H]1C[C@@H]1C(=O)NCC1CCN(CCO)CC1 ZINC000160729175 207393302 /nfs/dbraw/zinc/39/33/02/207393302.db2.gz GNZQPUDBEHAFOS-NWDGAFQWSA-N 0 3 284.356 -0.384 20 70 CBIDHN CC[C@@](C)(O)CN1CC[C@H](NS(C)(=O)=O)C1 ZINC000161148305 287394428 /nfs/dbraw/zinc/39/44/28/287394428.db2.gz RBLDKZQCUHIBBQ-VHSXEESVSA-N 0 3 250.364 -0.229 20 70 CBIDHN C[C@@H](CNC(=O)Cn1cnc(N)n1)N(C)C1CC1 ZINC000217949641 419564213 /nfs/dbraw/zinc/56/42/13/419564213.db2.gz XXJDXPFNRPICOA-QMMMGPOBSA-N 0 3 252.322 -0.541 20 70 CBIDHN CCN1CCN(C(=O)[C@H](C)N(C)C[C@@H](C)O)CC1 ZINC000159424377 351963475 /nfs/dbraw/zinc/96/34/75/351963475.db2.gz CTHVUPYFIHEHFM-NEPJUHHUSA-N 0 3 257.378 -0.148 20 70 CBIDHN CC[C@H](C(N)=O)N1CCC(N2CCC[C@@H]2C(N)=O)CC1 ZINC000159410682 351963814 /nfs/dbraw/zinc/96/38/14/351963814.db2.gz WYZUERQFQSRPDU-VXGBXAGGSA-N 0 3 282.388 -0.336 20 70 CBIDHN N[C@H](Cc1ccccc1)C(=O)NCCN1C(=O)CCC1=O ZINC000160041238 351967816 /nfs/dbraw/zinc/96/78/16/351967816.db2.gz LRMKTHGLZYBAIJ-GFCCVEGCSA-N 0 3 289.335 -0.178 20 70 CBIDHN CC1(C)[C@@H]2OCCC[C@H]2[C@]1(N)C(=O)N1CCNCC1 ZINC000160146440 351968892 /nfs/dbraw/zinc/96/88/92/351968892.db2.gz XHFRNNFPYGUWPD-GYSYKLTISA-N 0 3 267.373 -0.049 20 70 CBIDHN O=C(N[C@@H]1CCN(CC2CC2)C1)N1CCNC(=O)C1 ZINC000160693068 351971386 /nfs/dbraw/zinc/97/13/86/351971386.db2.gz MMYOAJKMWLVYEI-LLVKDONJSA-N 0 3 266.345 -0.388 20 70 CBIDHN CSC[C@@](C)(O)CNCc1cn(C)c(=O)n(C)c1=O ZINC000217862540 352234234 /nfs/dbraw/zinc/23/42/34/352234234.db2.gz VEZGQOPNUKMSCL-LBPRGKRZSA-N 0 3 287.385 -0.712 20 70 CBIDHN COC(=O)[C@H](C)N1CCC(N2CCC[C@@H]2C(N)=O)CC1 ZINC000159389323 284261838 /nfs/dbraw/zinc/26/18/38/284261838.db2.gz JXDWKJAZFXRMIL-CMPLNLGQSA-N 0 3 283.372 -0.038 20 70 CBIDHN COCCNCC(=O)NCc1ccccc1OCCO ZINC000159811299 207390972 /nfs/dbraw/zinc/39/09/72/207390972.db2.gz SDCYOSDNYRNRKT-UHFFFAOYSA-N 0 3 282.340 -0.090 20 70 CBIDHN COC(=O)[C@@H]1C[C@H]1C(=O)NCC1CCN(CCO)CC1 ZINC000160729457 207392681 /nfs/dbraw/zinc/39/26/81/207392681.db2.gz GNZQPUDBEHAFOS-VXGBXAGGSA-N 0 3 284.356 -0.384 20 70 CBIDHN COC[C@@H](C)S(=O)(=O)NCC1CCN(CCO)CC1 ZINC000161402404 207392740 /nfs/dbraw/zinc/39/27/40/207392740.db2.gz AWGYBWVDGAWSRC-LLVKDONJSA-N 0 3 294.417 -0.355 20 70 CBIDHN CCN1CCC(NC(=O)[C@H]2COCCN2C(C)=O)CC1 ZINC000159486916 544474224 /nfs/dbraw/zinc/47/42/24/544474224.db2.gz JUANKBJJKPCKBB-CYBMUJFWSA-N 0 3 283.372 -0.166 20 70 CBIDHN O=C(CN1CCN(c2ccncc2)CC1)N1CCNC1=O ZINC000161347034 544475135 /nfs/dbraw/zinc/47/51/35/544475135.db2.gz LKOVDURILFUMTL-UHFFFAOYSA-N 0 3 289.339 -0.245 20 70 CBIDHN CC(C)NC(=O)CN1CCC(N2CCC[C@@H]2C(N)=O)CC1 ZINC000159421397 351963669 /nfs/dbraw/zinc/96/36/69/351963669.db2.gz AIEMLSZNJOQTBZ-CYBMUJFWSA-N 0 3 296.415 -0.075 20 70 CBIDHN [NH3+]C1(CNC(=O)CN2CC(=O)[N-]C2=O)CCCCC1 ZINC000159498180 351964452 /nfs/dbraw/zinc/96/44/52/351964452.db2.gz SXDUIYZFVKRGSA-UHFFFAOYSA-N 0 3 268.317 -0.684 20 70 CBIDHN C[C@H](C[NH+]1CCCCC1)NC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000159896979 351967201 /nfs/dbraw/zinc/96/72/01/351967201.db2.gz MIGWNXLZKOSHTC-ZJUUUORDSA-N 0 3 282.344 -0.425 20 70 CBIDHN CCS(=O)(=O)C[C@H](C)NC(=O)[C@H](N)C(C)C ZINC000160095301 351969077 /nfs/dbraw/zinc/96/90/77/351969077.db2.gz HDHNYAXZRBRQNP-DTWKUNHWSA-N 0 3 250.364 -0.091 20 70 CBIDHN CCS(=O)(=O)C[C@@H](C)NC(=O)[C@@H](N)C(C)C ZINC000160095451 351969272 /nfs/dbraw/zinc/96/92/72/351969272.db2.gz HDHNYAXZRBRQNP-BDAKNGLRSA-N 0 3 250.364 -0.091 20 70 CBIDHN CNC(=O)c1cccc(CCNC(=O)CNCCOC)c1 ZINC000160370952 351970075 /nfs/dbraw/zinc/97/00/75/351970075.db2.gz 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/nfs/dbraw/zinc/39/40/10/207394010.db2.gz AWGYBWVDGAWSRC-NSHDSACASA-N 0 3 294.417 -0.355 20 70 CBIDHN CC(C)(C)C(=O)NCC(=O)NCC1CCN(CCO)CC1 ZINC000160603086 518574552 /nfs/dbraw/zinc/57/45/52/518574552.db2.gz AYZPFXIYEHWVEB-UHFFFAOYSA-N 0 3 299.415 -0.031 20 70 CBIDHN O=C(NCC1CCN(CCO)CC1)c1cnccn1 ZINC000160629710 534820288 /nfs/dbraw/zinc/82/02/88/534820288.db2.gz PQYYBDJGQQZWHT-UHFFFAOYSA-N 0 3 264.329 -0.089 20 70 CBIDHN O=C(NCCCN1C(=O)CNC1=O)[C@@H]1CCCCN1 ZINC000159387549 351963708 /nfs/dbraw/zinc/96/37/08/351963708.db2.gz LYUQPLOZDUHPQX-VIFPVBQESA-N 0 3 268.317 -0.813 20 70 CBIDHN CC(C)[C@H](N)C(=O)NCCS(=O)(=O)NCC1CCC1 ZINC000159672667 351965319 /nfs/dbraw/zinc/96/53/19/351965319.db2.gz KHTDWUBYPXDFTO-NSHDSACASA-N 0 3 291.417 -0.195 20 70 CBIDHN COC(=O)C[C@@H]1C(=O)NCCN1Cc1cn[nH]c1C ZINC000159842059 351967096 /nfs/dbraw/zinc/96/70/96/351967096.db2.gz MYCUNFCVAJIZSF-SNVBAGLBSA-N 0 3 266.301 -0.418 20 70 CBIDHN COC(=O)[C@@H]1C[C@H]1C(=O)NC[C@H](O)CN1CCCCC1 ZINC000159958064 351968197 /nfs/dbraw/zinc/96/81/97/351968197.db2.gz CEGBDEQHUGINSF-QJPTWQEYSA-N 0 3 284.356 -0.242 20 70 CBIDHN CCS(=O)(=O)C[C@@H](C)NC(=O)[C@H](N)C(C)C ZINC000160095173 351969491 /nfs/dbraw/zinc/96/94/91/351969491.db2.gz HDHNYAXZRBRQNP-RKDXNWHRSA-N 0 3 250.364 -0.091 20 70 CBIDHN O=C(NCC1CCN(CCO)CC1)[C@H]1CCCO1 ZINC000160653820 351971900 /nfs/dbraw/zinc/97/19/00/351971900.db2.gz SQWMKQVWBBRONE-GFCCVEGCSA-N 0 3 256.346 -0.014 20 70 CBIDHN CSCC[C@H](N)C(=O)N[C@@H]1CC(=O)N(C2CC2)C1 ZINC000160822502 351972623 /nfs/dbraw/zinc/97/26/23/351972623.db2.gz FRDDKOXNEREUMW-SCZZXKLOSA-N 0 3 271.386 -0.054 20 70 CBIDHN C[C@@H](C(N)=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC000160595201 207392114 /nfs/dbraw/zinc/39/21/14/207392114.db2.gz UANJKCDRGDRAQS-WDEREUQCSA-N 0 3 268.361 -0.901 20 70 CBIDHN CCOCCS(=O)(=O)NCC1CCN(CCO)CC1 ZINC000161400687 207393533 /nfs/dbraw/zinc/39/35/33/207393533.db2.gz AIIYDDLEWVIWMB-UHFFFAOYSA-N 0 3 294.417 -0.353 20 70 CBIDHN CCN1C[C@H](C(=O)NC[C@@H](O)CN2CCCCC2)CC1=O ZINC000160453349 285449463 /nfs/dbraw/zinc/44/94/63/285449463.db2.gz KGKBMCYDVWGEPO-CHWSQXEVSA-N 0 3 297.399 -0.182 20 70 CBIDHN CCN(CCNC(=O)Cn1cnc(N)n1)C1CC1 ZINC000217908680 419565124 /nfs/dbraw/zinc/56/51/24/419565124.db2.gz JSDOMSAWHOSRHW-UHFFFAOYSA-N 0 3 252.322 -0.539 20 70 CBIDHN COCCNCC(=O)N[C@@H]1CCCC[C@H]1C(N)=O ZINC000160872675 277229348 /nfs/dbraw/zinc/22/93/48/277229348.db2.gz ZDODXKXRTLUFPH-NXEZZACHSA-N 0 3 257.334 -0.617 20 70 CBIDHN CN(C[C@H]1CCC[N@H+](C)C1)C(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000159652487 351964385 /nfs/dbraw/zinc/96/43/85/351964385.db2.gz WCWLXGJNZJYPOP-UWVGGRQHSA-N 0 3 282.344 -0.615 20 70 CBIDHN CN(C[C@H]1CCC[N@@H+](C)C1)C(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000159652487 351964386 /nfs/dbraw/zinc/96/43/86/351964386.db2.gz WCWLXGJNZJYPOP-UWVGGRQHSA-N 0 3 282.344 -0.615 20 70 CBIDHN COC(=O)Cn1cc(CCN(C)[C@H]2CCOC2)nn1 ZINC000160065492 351967940 /nfs/dbraw/zinc/96/79/40/351967940.db2.gz UVJWHGLYYWIWEC-NSHDSACASA-N 0 3 268.317 -0.286 20 70 CBIDHN O=C(N[C@H]1CCN(CC2CC2)C1)N1CCNC(=O)C1 ZINC000160692931 351971602 /nfs/dbraw/zinc/97/16/02/351971602.db2.gz MMYOAJKMWLVYEI-NSHDSACASA-N 0 3 266.345 -0.388 20 70 CBIDHN COCCNCC(=O)N[C@@H]1CCCC[C@@H]1C(N)=O ZINC000160872417 351972862 /nfs/dbraw/zinc/97/28/62/351972862.db2.gz ZDODXKXRTLUFPH-VHSXEESVSA-N 0 3 257.334 -0.617 20 70 CBIDHN COC(=O)[C@H]1CCCCN1C(=O)COC1(C)CNC1 ZINC000161117836 351973891 /nfs/dbraw/zinc/97/38/91/351973891.db2.gz RBJPHNOFJQFJSS-SNVBAGLBSA-N 0 3 270.329 -0.081 20 70 CBIDHN C[C@@H](C(=O)NC(N)=O)N1CCN(c2ccncc2)CC1 ZINC000161339997 351974951 /nfs/dbraw/zinc/97/49/51/351974951.db2.gz XLJXPTJPANLLPX-JTQLQIEISA-N 0 3 277.328 -0.213 20 70 CBIDHN CC[C@H](C(=O)N1CCN(S(C)(=O)=O)CC1)N(C)C ZINC000159969283 207389803 /nfs/dbraw/zinc/38/98/03/207389803.db2.gz AYASWIIAOCXCON-SNVBAGLBSA-N 0 3 277.390 -0.570 20 70 CBIDHN C[C@H](C(N)=O)N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC000160595087 207392664 /nfs/dbraw/zinc/39/26/64/207392664.db2.gz UANJKCDRGDRAQS-MNOVXSKESA-N 0 3 268.361 -0.901 20 70 CBIDHN NS(=O)(=O)NC[C@H]1CCCN(CCOCC2CC2)C1 ZINC000160307998 207393014 /nfs/dbraw/zinc/39/30/14/207393014.db2.gz URWFFEJCEAJLCT-GFCCVEGCSA-N 0 3 291.417 -0.082 20 70 CBIDHN CN1C[C@H](C(=O)NC[C@H](O)CN2CCCCC2)CC1=O ZINC000160167851 290300996 /nfs/dbraw/zinc/30/09/96/290300996.db2.gz MAENKRLESNGQRS-NEPJUHHUSA-N 0 3 283.372 -0.572 20 70 CBIDHN CC(C)[C@@H](N)C(=O)N1CC[C@@H](NS(C)(=O)=O)C1 ZINC000161029354 328118287 /nfs/dbraw/zinc/11/82/87/328118287.db2.gz NGAOIGRQDCZIRW-RKDXNWHRSA-N 0 3 263.363 -0.880 20 70 CBIDHN CC(C)C[C@H](CO)NC(=O)[C@@H]1CC(=O)N(CCN(C)C)C1 ZINC000161088821 328128751 /nfs/dbraw/zinc/12/87/51/328128751.db2.gz WVERLWBQPLMASL-CHWSQXEVSA-N 0 3 299.415 -0.080 20 70 CBIDHN CC(C)C[C@@H](CO)NC(=O)[C@H]1CC(=O)N(CCN(C)C)C1 ZINC000161088926 328128797 /nfs/dbraw/zinc/12/87/97/328128797.db2.gz WVERLWBQPLMASL-STQMWFEESA-N 0 3 299.415 -0.080 20 70 CBIDHN Cc1nc(C(=O)N2CCO[C@H](CN(C)C)C2)c(=O)[nH]c1C ZINC000160446462 526641510 /nfs/dbraw/zinc/64/15/10/526641510.db2.gz 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544475749 /nfs/dbraw/zinc/47/57/49/544475749.db2.gz KGLAWLAMSHLTQL-UHFFFAOYSA-N 0 3 299.352 -0.349 20 70 CBIDHN Cc1nc(C(=O)N2CCO[C@@H](CN(C)C)C2)c(=O)[nH]c1C ZINC000160446608 279066790 /nfs/dbraw/zinc/06/67/90/279066790.db2.gz KEBARDBFEMVQJO-NSHDSACASA-N 0 3 294.355 -0.211 20 70 CBIDHN CN1C[C@@H](C(=O)NC[C@@H](O)CN2CCCCC2)CC1=O ZINC000160168230 290265791 /nfs/dbraw/zinc/26/57/91/290265791.db2.gz MAENKRLESNGQRS-NWDGAFQWSA-N 0 3 283.372 -0.572 20 70 CBIDHN CCN1CCN(CC(=O)N2C[C@H]3CCC[C@@H](C2)N3)CC1 ZINC000159365129 327174681 /nfs/dbraw/zinc/17/46/81/327174681.db2.gz STAXICIOMCGJDL-OKILXGFUSA-N 0 3 280.416 -0.023 20 70 CBIDHN CC[C@H](N)C(=O)NCCS(=O)(=O)NCC1CCC1 ZINC000159671674 327553731 /nfs/dbraw/zinc/55/37/31/327553731.db2.gz QRKXHAMPYCGIOB-JTQLQIEISA-N 0 3 277.390 -0.441 20 70 CBIDHN CCCN1CCCN(C(=O)CNC(=O)CNC(C)=O)CC1 ZINC000160377371 519848561 /nfs/dbraw/zinc/84/85/61/519848561.db2.gz OTFCCTQOYWDJJC-UHFFFAOYSA-N 0 3 298.387 -0.817 20 70 CBIDHN 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CC[C@@H](C)[C@H](N)C(=O)N1CC[C@H](NS(C)(=O)=O)C1 ZINC000159396673 207391032 /nfs/dbraw/zinc/39/10/32/207391032.db2.gz QVQFSSMPEJGFIV-UTLUCORTSA-N 0 3 277.390 -0.490 20 70 CBIDHN C[C@@H](O)CN1CCC(CN(C)S(=O)(=O)N(C)C)CC1 ZINC000161453046 207391741 /nfs/dbraw/zinc/39/17/41/207391741.db2.gz DNDLKSSCZBULEH-LLVKDONJSA-N 0 3 293.433 -0.183 20 70 CBIDHN C[C@@H](C(N)=O)N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC000160594997 207392619 /nfs/dbraw/zinc/39/26/19/207392619.db2.gz UANJKCDRGDRAQS-QWRGUYRKSA-N 0 3 268.361 -0.901 20 70 CBIDHN COC(=O)[C@H]1C[C@@H]1C(=O)NCC1CCN(CCO)CC1 ZINC000160729313 207393383 /nfs/dbraw/zinc/39/33/83/207393383.db2.gz GNZQPUDBEHAFOS-RYUDHWBXSA-N 0 3 284.356 -0.384 20 70 CBIDHN O=S(=O)(CCCF)NCC1CCN(CCO)CC1 ZINC000161388026 207393649 /nfs/dbraw/zinc/39/36/49/207393649.db2.gz LTAQTAZNJYCASD-UHFFFAOYSA-N 0 3 282.381 -0.030 20 70 CBIDHN COC(=O)[C@H]1C[C@H]1C(=O)NCC1CCN(CCO)CC1 ZINC000160729599 207393772 /nfs/dbraw/zinc/39/37/72/207393772.db2.gz GNZQPUDBEHAFOS-NEPJUHHUSA-N 0 3 284.356 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/nfs/dbraw/zinc/97/38/58/351973858.db2.gz CAHAWPPEIPHEGA-GFCCVEGCSA-N 0 3 291.355 -0.263 20 70 CBIDHN Cc1noc(C)c1S(=O)(=O)[N-]C[C@@](C)(O)C[NH+](C)C ZINC000161479791 351975022 /nfs/dbraw/zinc/97/50/22/351975022.db2.gz YAFVIKMJSBDZJK-LLVKDONJSA-N 0 3 291.373 -0.118 20 70 CBIDHN COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](C)N ZINC000217052064 352232366 /nfs/dbraw/zinc/23/23/66/352232366.db2.gz SNKIJYNOTQPHAR-BDAKNGLRSA-N 0 3 273.333 -0.846 20 70 CBIDHN CCN1CCN(CCNC(=O)c2ccc(OC)nn2)CC1 ZINC000160080888 188454743 /nfs/dbraw/zinc/45/47/43/188454743.db2.gz YZUXETCRFFQVRG-UHFFFAOYSA-N 0 3 293.371 -0.148 20 70 CBIDHN O=C(CN1CCCCC1=O)NC[C@@H](O)CN1CCCCC1 ZINC000160069306 207389980 /nfs/dbraw/zinc/38/99/80/207389980.db2.gz WPTVCXHKOBFLSL-CYBMUJFWSA-N 0 3 297.399 -0.038 20 70 CBIDHN COCCNCC(=O)N1CCS(=O)(=O)[C@H](C)[C@H]1C ZINC000159750972 285074665 /nfs/dbraw/zinc/07/46/65/285074665.db2.gz AQISGKZVQQNOFE-NXEZZACHSA-N 0 3 278.374 -0.744 20 70 CBIDHN CC1(OCC(=O)N2CC[C@@H]3NC(=O)CC[C@H]3C2)CNC1 ZINC000161223295 544475967 /nfs/dbraw/zinc/47/59/67/544475967.db2.gz RKALZKVWZLFKRB-QWRGUYRKSA-N 0 3 281.356 -0.508 20 70 CBIDHN CC[C@H](C)[C@H](N)C(=O)N1CC[C@H](NS(C)(=O)=O)C1 ZINC000159396786 521948572 /nfs/dbraw/zinc/94/85/72/521948572.db2.gz QVQFSSMPEJGFIV-GUBZILKMSA-N 0 3 277.390 -0.490 20 70 CBIDHN CC[C@H](C)[C@@H](N)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000159388650 351963287 /nfs/dbraw/zinc/96/32/87/351963287.db2.gz AERGQCWAZONWEI-GXFFZTMASA-N 0 3 293.371 -0.031 20 70 CBIDHN CCS(=O)(=O)C[C@H](C)NC(=O)[C@@H](N)C(C)C ZINC000160095592 351968832 /nfs/dbraw/zinc/96/88/32/351968832.db2.gz HDHNYAXZRBRQNP-IUCAKERBSA-N 0 3 250.364 -0.091 20 70 CBIDHN O=C(CCn1nc2ccccn2c1=O)N1CCCNCC1 ZINC000160821597 351972952 /nfs/dbraw/zinc/97/29/52/351972952.db2.gz NWXVAMWSQBHANF-UHFFFAOYSA-N 0 3 289.339 -0.292 20 70 CBIDHN CC(C)[C@H](N)C(=O)N1CC[C@@H](NS(C)(=O)=O)C1 ZINC000161029202 351973746 /nfs/dbraw/zinc/97/37/46/351973746.db2.gz NGAOIGRQDCZIRW-BDAKNGLRSA-N 0 3 263.363 -0.880 20 70 CBIDHN CCC[C@H](N)C(=O)N[C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000161141251 351974028 /nfs/dbraw/zinc/97/40/28/351974028.db2.gz KUIKKKDBYCIBJM-WDEREUQCSA-N 0 3 279.344 -0.231 20 70 CBIDHN NC(=O)[C@@H]1CCCN(C(=O)CN2CCCC[C@@H]2CCO)C1 ZINC000217628117 220235447 /nfs/dbraw/zinc/23/54/47/220235447.db2.gz BFMZOULQLGVZLO-CHWSQXEVSA-N 0 3 297.399 -0.053 20 70 CBIDHN CCC(=O)N1CC[C@@H](C(=O)NCCN(C)CCOC)C1 ZINC000161451941 207393488 /nfs/dbraw/zinc/39/34/88/207393488.db2.gz LTRMHKZEYUIJQN-GFCCVEGCSA-N 0 3 285.388 -0.061 20 70 CBIDHN COCCNCC(=O)N1CCS(=O)(=O)[C@@H](C)[C@@H]1C ZINC000159750842 277229328 /nfs/dbraw/zinc/22/93/28/277229328.db2.gz AQISGKZVQQNOFE-UWVGGRQHSA-N 0 3 278.374 -0.744 20 70 CBIDHN CN(C)C(=O)NCCNC(=O)[C@H](N)Cc1ccccc1 ZINC000160854352 328089231 /nfs/dbraw/zinc/08/92/31/328089231.db2.gz MTNCZQXJDOACSM-GFCCVEGCSA-N 0 3 278.356 -0.056 20 70 CBIDHN CC(C)[C@@H](N)C(=O)N1CC[C@H](NS(C)(=O)=O)C1 ZINC000161029067 328118274 /nfs/dbraw/zinc/11/82/74/328118274.db2.gz NGAOIGRQDCZIRW-DTWKUNHWSA-N 0 3 263.363 -0.880 20 70 CBIDHN CC[C@@H](C(N)=O)N1CCC(N2CCC[C@@H]2C(N)=O)CC1 ZINC000159410540 351963437 /nfs/dbraw/zinc/96/34/37/351963437.db2.gz WYZUERQFQSRPDU-NWDGAFQWSA-N 0 3 282.388 -0.336 20 70 CBIDHN CCN1CCCN(C(=O)NCCNS(C)(=O)=O)CC1 ZINC000159589117 351964389 /nfs/dbraw/zinc/96/43/89/351964389.db2.gz DHJASBLGRHWAQP-UHFFFAOYSA-N 0 3 292.405 -0.727 20 70 CBIDHN C[C@@H](N)C(=O)NCCS(=O)(=O)NCC1CCC1 ZINC000159671095 351964420 /nfs/dbraw/zinc/96/44/20/351964420.db2.gz JTVAARNKLUDHMJ-MRVPVSSYSA-N 0 3 263.363 -0.831 20 70 CBIDHN CN(CCN1C(=O)CNC1=O)C[C@H]1CCC[C@@H]1O ZINC000159788226 351965618 /nfs/dbraw/zinc/96/56/18/351965618.db2.gz DBSYBHSODFPTCU-ZJUUUORDSA-N 0 3 255.318 -0.369 20 70 CBIDHN COCCNCC(=O)N1CCS(=O)(=O)[C@@H](C)[C@H]1C ZINC000159750701 351965677 /nfs/dbraw/zinc/96/56/77/351965677.db2.gz AQISGKZVQQNOFE-ZJUUUORDSA-N 0 3 278.374 -0.744 20 70 CBIDHN CC(C)[C@@H](C(=O)NCCN1C(=O)CNC1=O)N(C)C ZINC000159704360 351965696 /nfs/dbraw/zinc/96/56/96/351965696.db2.gz HDEOIGOIVMBGSC-JTQLQIEISA-N 0 3 270.333 -0.759 20 70 CBIDHN C[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCCC[NH3+] ZINC000160079901 351967961 /nfs/dbraw/zinc/96/79/61/351967961.db2.gz NGGSBGQNGNLHPM-MRVPVSSYSA-N 0 3 291.398 -0.120 20 70 CBIDHN CO[C@]1(CNCC(=O)N2CCN(C)CC2)CCOC1 ZINC000160274129 351969301 /nfs/dbraw/zinc/96/93/01/351969301.db2.gz CZPNCXADQVDEFZ-ZDUSSCGKSA-N 0 3 271.361 -0.845 20 70 CBIDHN Cn1cc(N2CCN(C(=O)[C@@H]3CCCCN3)CC2=O)cn1 ZINC000161023119 351973394 /nfs/dbraw/zinc/97/33/94/351973394.db2.gz CAHAWPPEIPHEGA-LBPRGKRZSA-N 0 3 291.355 -0.263 20 70 CBIDHN CCC[C@@H](N)C(=O)N[C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000161141367 351973572 /nfs/dbraw/zinc/97/35/72/351973572.db2.gz KUIKKKDBYCIBJM-GHMZBOCLSA-N 0 3 279.344 -0.231 20 70 CBIDHN CC(C)[C@H](N)C(=O)N[C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000161142270 351974024 /nfs/dbraw/zinc/97/40/24/351974024.db2.gz ZLUFEIAUYYUUTD-MNOVXSKESA-N 0 3 279.344 -0.375 20 70 CBIDHN CC[C@@H](C(=O)N1CCN(S(C)(=O)=O)CC1)N(C)C ZINC000159969151 207389486 /nfs/dbraw/zinc/38/94/86/207389486.db2.gz AYASWIIAOCXCON-JTQLQIEISA-N 0 3 277.390 -0.570 20 70 CBIDHN NS(=O)(=O)NC[C@@H]1CCCN(CCOCC2CC2)C1 ZINC000160308125 207391976 /nfs/dbraw/zinc/39/19/76/207391976.db2.gz URWFFEJCEAJLCT-LBPRGKRZSA-N 0 3 291.417 -0.082 20 70 CBIDHN C[C@H](C(N)=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC000160595298 207393787 /nfs/dbraw/zinc/39/37/87/207393787.db2.gz UANJKCDRGDRAQS-GHMZBOCLSA-N 0 3 268.361 -0.901 20 70 CBIDHN CN1C[C@@H](C(=O)NC[C@H](O)CN2CCCCC2)CC1=O ZINC000160167979 290265858 /nfs/dbraw/zinc/26/58/58/290265858.db2.gz MAENKRLESNGQRS-RYUDHWBXSA-N 0 3 283.372 -0.572 20 70 CBIDHN CC(C)[C@@H](N)C(=O)NCCS(=O)(=O)NCC1CCC1 ZINC000159672812 327647974 /nfs/dbraw/zinc/64/79/74/327647974.db2.gz KHTDWUBYPXDFTO-LLVKDONJSA-N 0 3 291.417 -0.195 20 70 CBIDHN CC(C)C[C@@H](CO)NC(=O)[C@@H]1CC(=O)N(CCN(C)C)C1 ZINC000161088706 328128785 /nfs/dbraw/zinc/12/87/85/328128785.db2.gz WVERLWBQPLMASL-OLZOCXBDSA-N 0 3 299.415 -0.080 20 70 CBIDHN CSCC[C@@H](N)C(=O)N[C@H]1CC(=O)N(C2CC2)C1 ZINC000160822880 525545790 /nfs/dbraw/zinc/54/57/90/525545790.db2.gz FRDDKOXNEREUMW-WCBMZHEXSA-N 0 3 271.386 -0.054 20 70 CBIDHN CN(CCN1C(=O)CNC1=O)C[C@@H]1CCC[C@@H]1O ZINC000159788101 351965437 /nfs/dbraw/zinc/96/54/37/351965437.db2.gz DBSYBHSODFPTCU-UWVGGRQHSA-N 0 3 255.318 -0.369 20 70 CBIDHN N[C@@H](Cc1ccccc1)C(=O)NCCN1C(=O)CCC1=O ZINC000160041161 351968091 /nfs/dbraw/zinc/96/80/91/351968091.db2.gz LRMKTHGLZYBAIJ-LBPRGKRZSA-N 0 3 289.335 -0.178 20 70 CBIDHN NC(=O)[C@@H]1CN(C(=O)N[C@H]2CCN(CC3CC3)C2)CCO1 ZINC000160713219 351970926 /nfs/dbraw/zinc/97/09/26/351970926.db2.gz BZBXQXBHEGKVTF-RYUDHWBXSA-N 0 3 296.371 -0.634 20 70 CBIDHN NC(=O)[C@@H]1CN(C(=O)N[C@@H]2CCN(CC3CC3)C2)CCO1 ZINC000160713356 351971198 /nfs/dbraw/zinc/97/11/98/351971198.db2.gz BZBXQXBHEGKVTF-NEPJUHHUSA-N 0 3 296.371 -0.634 20 70 CBIDHN COCCN(C)CCNC(=O)CNC(=O)c1cccnc1 ZINC000161175897 351973417 /nfs/dbraw/zinc/97/34/17/351973417.db2.gz GEZHXQDZXROTCQ-UHFFFAOYSA-N 0 3 294.355 -0.494 20 70 CBIDHN COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)N ZINC000217052138 352232812 /nfs/dbraw/zinc/23/28/12/352232812.db2.gz SNKIJYNOTQPHAR-IUCAKERBSA-N 0 3 273.333 -0.846 20 70 CBIDHN O[C@H](CN[C@H]1CCN(C2CC2)C1)CN1CCOCC1 ZINC000217811367 372869262 /nfs/dbraw/zinc/86/92/62/372869262.db2.gz YMQMMRDPNGAAON-GXTWGEPZSA-N 0 3 269.389 -0.494 20 70 CBIDHN COCCNCC(=O)N1CCS(=O)(=O)[C@H](C)[C@@H]1C ZINC000159751121 292558668 /nfs/dbraw/zinc/55/86/68/292558668.db2.gz AQISGKZVQQNOFE-VHSXEESVSA-N 0 3 278.374 -0.744 20 70 CBIDHN CC(C)C[C@@H](N)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000159385497 544474379 /nfs/dbraw/zinc/47/43/79/544474379.db2.gz WXJUFTFRHPVBRC-GFCCVEGCSA-N 0 3 293.371 -0.031 20 70 CBIDHN C[C@H](CNC(=O)Cn1cnc(N)n1)N(C)C1CC1 ZINC000217949715 419564925 /nfs/dbraw/zinc/56/49/25/419564925.db2.gz XXJDXPFNRPICOA-MRVPVSSYSA-N 0 3 252.322 -0.541 20 70 CBIDHN CSCC[C@@H](N)C(=O)N[C@@H]1CC(=O)N(C2CC2)C1 ZINC000160822624 525545274 /nfs/dbraw/zinc/54/52/74/525545274.db2.gz FRDDKOXNEREUMW-PSASIEDQSA-N 0 3 271.386 -0.054 20 70 CBIDHN O=C(NCCCN1C(=O)CNC1=O)[C@H]1CCCCN1 ZINC000159387683 351963548 /nfs/dbraw/zinc/96/35/48/351963548.db2.gz LYUQPLOZDUHPQX-SECBINFHSA-N 0 3 268.317 -0.813 20 70 CBIDHN CC[C@H](C)[C@@H](N)C(=O)N1CC[C@H](NS(C)(=O)=O)C1 ZINC000159397017 351963614 /nfs/dbraw/zinc/96/36/14/351963614.db2.gz QVQFSSMPEJGFIV-LPEHRKFASA-N 0 3 277.390 -0.490 20 70 CBIDHN CCN1CCCN(C(=O)NCC(=O)N(C)C)CC1 ZINC000159544109 351964328 /nfs/dbraw/zinc/96/43/28/351964328.db2.gz PNLGTHCQMFFDOL-UHFFFAOYSA-N 0 3 256.350 -0.188 20 70 CBIDHN Cn1cc(N2CC[C@@H](NC(=O)[C@H]3CCCCN3)C2=O)cn1 ZINC000159609370 351964640 /nfs/dbraw/zinc/96/46/40/351964640.db2.gz KPZKSZWICKGDMF-VXGBXAGGSA-N 0 3 291.355 -0.216 20 70 CBIDHN CC[NH+](CC)[C@@H](C)CNC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000159973516 351967750 /nfs/dbraw/zinc/96/77/50/351967750.db2.gz WOZAULSSXOYPNV-IUCAKERBSA-N 0 3 270.333 -0.569 20 70 CBIDHN CCC[C@@H](N)C(=O)N[C@H]1CCN(c2cnn(C)c2)C1=O ZINC000161141552 351973684 /nfs/dbraw/zinc/97/36/84/351973684.db2.gz KUIKKKDBYCIBJM-MNOVXSKESA-N 0 3 279.344 -0.231 20 70 CBIDHN CCC[C@H](N)C(=O)N[C@H]1CCN(c2cnn(C)c2)C1=O ZINC000161141468 351973905 /nfs/dbraw/zinc/97/39/05/351973905.db2.gz KUIKKKDBYCIBJM-QWRGUYRKSA-N 0 3 279.344 -0.231 20 70 CBIDHN Cc1nc(S(=O)(=O)[N-]C[C@](C)(O)C[NH+](C)C)cn1C ZINC000161457506 351974553 /nfs/dbraw/zinc/97/45/53/351974553.db2.gz LYLHIWHTTAOFOA-NSHDSACASA-N 0 3 290.389 -0.681 20 70 CBIDHN CCCN(C)S(=O)(=O)NCC1CCN(CCO)CC1 ZINC000161398024 207391812 /nfs/dbraw/zinc/39/18/12/207391812.db2.gz COWSYIZNVQWECH-UHFFFAOYSA-N 0 3 293.433 -0.133 20 70 CBIDHN C[C@H](O)CN1CCC(CN(C)S(=O)(=O)N(C)C)CC1 ZINC000161452932 207393677 /nfs/dbraw/zinc/39/36/77/207393677.db2.gz DNDLKSSCZBULEH-NSHDSACASA-N 0 3 293.433 -0.183 20 70 CBIDHN CC(C)[C@H](C(=O)N1CCN(S(C)(=O)=O)CC1)N(C)C ZINC000160152643 280151243 /nfs/dbraw/zinc/15/12/43/280151243.db2.gz CEQRCVZRUUILPP-LLVKDONJSA-N 0 3 291.417 -0.324 20 70 CBIDHN CC1(C)NC(=O)N(CCN2CCC(OCCO)CC2)C1=O ZINC000160430114 520603978 /nfs/dbraw/zinc/60/39/78/520603978.db2.gz KJGKDNNYVHUPSZ-UHFFFAOYSA-N 0 3 299.371 -0.210 20 70 CBIDHN COC(=O)Cn1cc(CCN(C)[C@@H]2CCOC2)nn1 ZINC000160065361 351967886 /nfs/dbraw/zinc/96/78/86/351967886.db2.gz UVJWHGLYYWIWEC-LLVKDONJSA-N 0 3 268.317 -0.286 20 70 CBIDHN O=C(NCC1CCN(CCO)CC1)[C@@H]1CCCO1 ZINC000160007036 351968354 /nfs/dbraw/zinc/96/83/54/351968354.db2.gz SQWMKQVWBBRONE-LBPRGKRZSA-N 0 3 256.346 -0.014 20 70 CBIDHN COC(=O)[C@@H]1CCC[C@@H]1NC(=O)C[C@@H]1CNCCO1 ZINC000160576961 351971134 /nfs/dbraw/zinc/97/11/34/351971134.db2.gz DKBOTUJNBHBMRP-MXWKQRLJSA-N 0 3 270.329 -0.177 20 70 CBIDHN O=C(NCC1CCN(CCO)CC1)[C@@H]1CCOC1 ZINC000160635779 351971529 /nfs/dbraw/zinc/97/15/29/351971529.db2.gz VRMJQASHKIFNRF-GFCCVEGCSA-N 0 3 256.346 -0.157 20 70 CBIDHN COCCNCC(=O)N[C@H]1CCCC[C@@H]1C(N)=O ZINC000160872551 351973105 /nfs/dbraw/zinc/97/31/05/351973105.db2.gz ZDODXKXRTLUFPH-UWVGGRQHSA-N 0 3 257.334 -0.617 20 70 CBIDHN Cn1cc(N2CC[C@H](NC(=O)[C@H]3CCCCN3)C2=O)cn1 ZINC000159609232 188433843 /nfs/dbraw/zinc/43/38/43/188433843.db2.gz KPZKSZWICKGDMF-NEPJUHHUSA-N 0 3 291.355 -0.216 20 70 CBIDHN CCN1C[C@@H](C(=O)NC[C@@H](O)CN2CCCCC2)CC1=O ZINC000160453450 372816668 /nfs/dbraw/zinc/81/66/68/372816668.db2.gz KGKBMCYDVWGEPO-QWHCGFSZSA-N 0 3 297.399 -0.182 20 70 CBIDHN CN(CCNS(C)(=O)=O)C[C@H]1CCC[C@@H]1O ZINC000159536409 207391500 /nfs/dbraw/zinc/39/15/00/207391500.db2.gz GBEBRCZOVDJOPH-ZJUUUORDSA-N 0 3 250.364 -0.372 20 70 CBIDHN CCN(CC)S(=O)(=O)NCC1CCN(CCO)CC1 ZINC000161408997 207391796 /nfs/dbraw/zinc/39/17/96/207391796.db2.gz CXBSVBDUXIBLDR-UHFFFAOYSA-N 0 3 293.433 -0.133 20 70 CBIDHN CCN1C[C@H](C(=O)NC[C@H](O)CN2CCCCC2)CC1=O ZINC000160453111 207392496 /nfs/dbraw/zinc/39/24/96/207392496.db2.gz KGKBMCYDVWGEPO-OLZOCXBDSA-N 0 3 297.399 -0.182 20 70 CBIDHN CCOCCCN1CCC[C@H](CNS(N)(=O)=O)C1 ZINC000160311083 207393230 /nfs/dbraw/zinc/39/32/30/207393230.db2.gz RVDUSFHANHCBHO-LLVKDONJSA-N 0 3 279.406 -0.082 20 70 CBIDHN COC[C@H](O)CNC(=O)N[C@@H]1CCN(CC2CC2)C1 ZINC000160681053 544475085 /nfs/dbraw/zinc/47/50/85/544475085.db2.gz ADQFEZWICLXQAI-VXGBXAGGSA-N 0 3 271.361 -0.223 20 70 CBIDHN O=C(C[C@@H]1NC(=O)[N-]C1=O)NCCC[NH+]1CCCCCC1 ZINC000161089225 544475207 /nfs/dbraw/zinc/47/52/07/544475207.db2.gz SNGWBJGFIFUMEU-NSHDSACASA-N 0 3 296.371 -0.033 20 70 CBIDHN CN1C[C@H](C(=O)NC[C@@H](O)CN2CCCCC2)CC1=O ZINC000160168106 290300743 /nfs/dbraw/zinc/30/07/43/290300743.db2.gz MAENKRLESNGQRS-VXGBXAGGSA-N 0 3 283.372 -0.572 20 70 CBIDHN O[C@H](CN[C@@H]1CCN(C2CC2)C1)CN1CCOCC1 ZINC000217811274 329456883 /nfs/dbraw/zinc/45/68/83/329456883.db2.gz YMQMMRDPNGAAON-TZMCWYRMSA-N 0 3 269.389 -0.494 20 70 CBIDHN