smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)NC1(C(=O)NC[C@H]2C[N@@H+](C3CC3)CCO2)CCCCC1 ZINC000160439810 158354244 /nfs/dbraw/zinc/35/42/44/158354244.db2.gz YJVITGIUOFUQPW-HNNXBMFYSA-N 1 2 323.437 0.805 10 70 DCIELO CC(=O)NC1(C(=O)NC[C@H]2C[N@H+](C3CC3)CCO2)CCCCC1 ZINC000160439810 158354246 /nfs/dbraw/zinc/35/42/46/158354246.db2.gz YJVITGIUOFUQPW-HNNXBMFYSA-N 1 2 323.437 0.805 10 70 DCIELO C[C@H](Oc1cccc(CO)c1)C(=O)N1CC[NH+](CCO)CC1 ZINC000161449594 291241840 /nfs/dbraw/zinc/24/18/40/291241840.db2.gz LVIJJZDWFGRGEQ-ZDUSSCGKSA-N 1 2 308.378 0.083 10 70 DCIELO CCCC[C@H](NC(N)=O)C(=O)NC[C@H]1C[N@@H+](C2CC2)CCO1 ZINC000160376747 521235370 /nfs/dbraw/zinc/23/53/70/521235370.db2.gz FAHXYIZROLYLNR-STQMWFEESA-N 1 2 312.414 0.193 10 70 DCIELO CCCC[C@H](NC(N)=O)C(=O)NC[C@H]1C[N@H+](C2CC2)CCO1 ZINC000160376747 521235379 /nfs/dbraw/zinc/23/53/79/521235379.db2.gz FAHXYIZROLYLNR-STQMWFEESA-N 1 2 312.414 0.193 10 70 DCIELO CN(CC[NH+]1CCOCC1)C(=O)c1cnc2c(c1)ncn2C ZINC000160334521 158354992 /nfs/dbraw/zinc/35/49/92/158354992.db2.gz AVEGNFDAJDULSX-UHFFFAOYSA-N 1 2 303.366 0.373 10 70 DCIELO CC(=O)c1cc(C(=O)NC[C@H]2C[N@H+](C3CC3)CCO2)n(C)c1 ZINC000160444849 518266098 /nfs/dbraw/zinc/26/60/98/518266098.db2.gz ZPYHKFHKIXPWOX-AWEZNQCLSA-N 1 2 305.378 0.821 10 70 DCIELO CC(=O)c1cc(C(=O)NC[C@H]2C[N@@H+](C3CC3)CCO2)n(C)c1 ZINC000160444849 518266088 /nfs/dbraw/zinc/26/60/88/518266088.db2.gz ZPYHKFHKIXPWOX-AWEZNQCLSA-N 1 2 305.378 0.821 10 70 DCIELO NC(=O)Nc1cccc(C(=O)NC[C@H]2C[N@@H+](C3CC3)CCO2)c1 ZINC000160369572 526950901 /nfs/dbraw/zinc/95/09/01/526950901.db2.gz QXDZUOOOAUPNJR-AWEZNQCLSA-N 1 2 318.377 0.770 10 70 DCIELO NC(=O)Nc1cccc(C(=O)NC[C@H]2C[N@H+](C3CC3)CCO2)c1 ZINC000160369572 526950909 /nfs/dbraw/zinc/95/09/09/526950909.db2.gz QXDZUOOOAUPNJR-AWEZNQCLSA-N 1 2 318.377 0.770 10 70 DCIELO Cn1cnc2cc(C(=O)NC[C@@H]3C[N@@H+](C4CC4)CCO3)cnc21 ZINC000159849649 396071272 /nfs/dbraw/zinc/07/12/72/396071272.db2.gz YETSEVLNAFJSSC-CYBMUJFWSA-N 1 2 315.377 0.561 10 70 DCIELO Cn1cnc2cc(C(=O)NC[C@@H]3C[N@H+](C4CC4)CCO3)cnc21 ZINC000159849649 396071274 /nfs/dbraw/zinc/07/12/74/396071274.db2.gz YETSEVLNAFJSSC-CYBMUJFWSA-N 1 2 315.377 0.561 10 70 DCIELO Cn1cc(C(N)=O)cc1C(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000161437009 416012221 /nfs/dbraw/zinc/01/22/21/416012221.db2.gz XOCKBGOSKAZMCZ-GFCCVEGCSA-N 1 2 313.361 0.528 10 70 DCIELO CC[N@@H+]1CCO[C@H](C(=O)NCC(=O)c2ccc(OC)cc2)C1 ZINC000160049514 396072670 /nfs/dbraw/zinc/07/26/70/396072670.db2.gz RCHVFOBLHIRWRJ-HNNXBMFYSA-N 1 2 306.362 0.715 10 70 DCIELO CC[N@H+]1CCO[C@H](C(=O)NCC(=O)c2ccc(OC)cc2)C1 ZINC000160049514 396072671 /nfs/dbraw/zinc/07/26/71/396072671.db2.gz RCHVFOBLHIRWRJ-HNNXBMFYSA-N 1 2 306.362 0.715 10 70 DCIELO CNC(=O)NC(=O)CN1CC[NH+]([C@@H](C)c2cccc(F)c2)CC1 ZINC000159486456 396068712 /nfs/dbraw/zinc/06/87/12/396068712.db2.gz OIXNLFKCKORTMN-LBPRGKRZSA-N 1 2 322.384 0.960 10 70 DCIELO CCCC[C@H](NC(N)=O)C(=O)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000160376531 521234033 /nfs/dbraw/zinc/23/40/33/521234033.db2.gz FAHXYIZROLYLNR-OLZOCXBDSA-N 1 2 312.414 0.193 10 70 DCIELO CCCC[C@H](NC(N)=O)C(=O)NC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000160376531 521234040 /nfs/dbraw/zinc/23/40/40/521234040.db2.gz FAHXYIZROLYLNR-OLZOCXBDSA-N 1 2 312.414 0.193 10 70 DCIELO Cn1cnc2cc(C(=O)NC[C@H]3C[N@@H+](C4CC4)CCO3)cnc21 ZINC000159849787 396071379 /nfs/dbraw/zinc/07/13/79/396071379.db2.gz YETSEVLNAFJSSC-ZDUSSCGKSA-N 1 2 315.377 0.561 10 70 DCIELO Cn1cnc2cc(C(=O)NC[C@H]3C[N@H+](C4CC4)CCO3)cnc21 ZINC000159849787 396071380 /nfs/dbraw/zinc/07/13/80/396071380.db2.gz YETSEVLNAFJSSC-ZDUSSCGKSA-N 1 2 315.377 0.561 10 70 DCIELO C[C@@H](NC(=O)c1cnc2c(c1)ncn2C)[C@H](C)[NH+]1CCOCC1 ZINC000160404686 396074005 /nfs/dbraw/zinc/07/40/05/396074005.db2.gz WGBVBPHJMLLRAE-NEPJUHHUSA-N 1 2 317.393 0.807 10 70 DCIELO C[C@H](NC(=O)c1cnc2c(c1)ncn2C)[C@H](C)[NH+]1CCOCC1 ZINC000160404548 158353960 /nfs/dbraw/zinc/35/39/60/158353960.db2.gz WGBVBPHJMLLRAE-RYUDHWBXSA-N 1 2 317.393 0.807 10 70 DCIELO CCc1noc(C)c1NC(=O)C(=O)N1CC[NH+](C2CC2)CC1 ZINC000160348868 291238380 /nfs/dbraw/zinc/23/83/80/291238380.db2.gz YQRFHMIOWPEFTC-UHFFFAOYSA-N 1 2 306.366 0.791 10 70 DCIELO CC(C)(C)C(=O)N1CCC(C[N@@H+]2CCOC[C@H]2C(N)=O)CC1 ZINC000161376190 416012594 /nfs/dbraw/zinc/01/25/94/416012594.db2.gz DWGLFAHELHNVHS-ZDUSSCGKSA-N 1 2 311.426 0.457 10 70 DCIELO CC(C)(C)C(=O)N1CCC(C[N@H+]2CCOC[C@H]2C(N)=O)CC1 ZINC000161376190 416012597 /nfs/dbraw/zinc/01/25/97/416012597.db2.gz DWGLFAHELHNVHS-ZDUSSCGKSA-N 1 2 311.426 0.457 10 70 DCIELO C[C@H](CNS(=O)(=O)N1CCC[C@@H](C)C1)C[NH+]1CCOCC1 ZINC000160388732 237081749 /nfs/dbraw/zinc/08/17/49/237081749.db2.gz CQXHVLDIQKLNLC-ZIAGYGMSSA-N 1 2 319.471 0.521 10 70 DCIELO C[C@H](CNC(=O)c1cccc(-c2nc[nH]n2)c1)[NH+]1CCOCC1 ZINC000159976392 524466742 /nfs/dbraw/zinc/46/67/42/524466742.db2.gz GMYMUZYADZALBG-GFCCVEGCSA-N 1 2 315.377 0.922 10 70 DCIELO Cc1c(C(=O)NC[C@H]2C[N@H+](C)CCO2)cnn1C1CCOCC1 ZINC000161169566 525626710 /nfs/dbraw/zinc/62/67/10/525626710.db2.gz KSAXKUJSZKWQMV-AWEZNQCLSA-N 1 2 322.409 0.603 10 70 DCIELO Cc1c(C(=O)NC[C@H]2C[N@@H+](C)CCO2)cnn1C1CCOCC1 ZINC000161169566 525626714 /nfs/dbraw/zinc/62/67/14/525626714.db2.gz KSAXKUJSZKWQMV-AWEZNQCLSA-N 1 2 322.409 0.603 10 70 DCIELO CCOCC[N@@H+]1CCN(C(=O)C(=O)Nc2nocc2C)C[C@@H]1C ZINC000161238042 528734085 /nfs/dbraw/zinc/73/40/85/528734085.db2.gz NIMYNCKCMLCHEC-LBPRGKRZSA-N 1 2 324.381 0.491 10 70 DCIELO CCOCC[N@H+]1CCN(C(=O)C(=O)Nc2nocc2C)C[C@@H]1C ZINC000161238042 528734093 /nfs/dbraw/zinc/73/40/93/528734093.db2.gz NIMYNCKCMLCHEC-LBPRGKRZSA-N 1 2 324.381 0.491 10 70 DCIELO C[C@H](CNS(=O)(=O)N1CCC[C@H](C)C1)C[NH+]1CCOCC1 ZINC000160388871 237080400 /nfs/dbraw/zinc/08/04/00/237080400.db2.gz CQXHVLDIQKLNLC-UONOGXRCSA-N 1 2 319.471 0.521 10 70 DCIELO Cc1cc(N2CC[C@H](SCC[NH+]3CCOCC3)C2=O)n(C)n1 ZINC000160000072 525096015 /nfs/dbraw/zinc/09/60/15/525096015.db2.gz SWAANMIGBILTSI-ZDUSSCGKSA-N 1 2 324.450 0.899 10 70 DCIELO CC(=O)NC1(C(=O)NC[C@@H]2C[N@@H+](C3CC3)CCO2)CCCCC1 ZINC000160439687 158354495 /nfs/dbraw/zinc/35/44/95/158354495.db2.gz YJVITGIUOFUQPW-OAHLLOKOSA-N 1 2 323.437 0.805 10 70 DCIELO CC(=O)NC1(C(=O)NC[C@@H]2C[N@H+](C3CC3)CCO2)CCCCC1 ZINC000160439687 158354498 /nfs/dbraw/zinc/35/44/98/158354498.db2.gz YJVITGIUOFUQPW-OAHLLOKOSA-N 1 2 323.437 0.805 10 70 DCIELO C[C@@H](CNC(=O)[C@H](C)Oc1cccc(CO)c1)[NH+]1CCOCC1 ZINC000161483261 291241548 /nfs/dbraw/zinc/24/15/48/291241548.db2.gz VONWGQQNGIWFBK-KBPBESRZSA-N 1 2 322.405 0.783 10 70 DCIELO C[C@@H](NC(=O)c1cnc2c(c1)ncn2C)[C@@H](C)[NH+]1CCOCC1 ZINC000160404400 396073890 /nfs/dbraw/zinc/07/38/90/396073890.db2.gz WGBVBPHJMLLRAE-VXGBXAGGSA-N 1 2 317.393 0.807 10 70 DCIELO C[C@H](c1cccc(F)c1)[NH+]1CCN(CC(=O)NC(N)=O)CC1 ZINC000159483271 158352886 /nfs/dbraw/zinc/35/28/86/158352886.db2.gz NEJPBBBCZLNEGW-LLVKDONJSA-N 1 2 308.357 0.699 10 70 DCIELO Cc1c(C(=O)NC[C@@H]2C[N@H+](C)CCO2)cnn1C1CCOCC1 ZINC000161169442 525622588 /nfs/dbraw/zinc/62/25/88/525622588.db2.gz KSAXKUJSZKWQMV-CQSZACIVSA-N 1 2 322.409 0.603 10 70 DCIELO Cc1c(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)cnn1C1CCOCC1 ZINC000161169442 525622598 /nfs/dbraw/zinc/62/25/98/525622598.db2.gz KSAXKUJSZKWQMV-CQSZACIVSA-N 1 2 322.409 0.603 10 70 DCIELO CCOCC[N@@H+]1CCN(C(=O)C(=O)Nc2nocc2C)C[C@H]1C ZINC000161238172 528734158 /nfs/dbraw/zinc/73/41/58/528734158.db2.gz NIMYNCKCMLCHEC-GFCCVEGCSA-N 1 2 324.381 0.491 10 70 DCIELO CCOCC[N@H+]1CCN(C(=O)C(=O)Nc2nocc2C)C[C@H]1C ZINC000161238172 528734165 /nfs/dbraw/zinc/73/41/65/528734165.db2.gz NIMYNCKCMLCHEC-GFCCVEGCSA-N 1 2 324.381 0.491 10 70 DCIELO CC[N@@H+]1CCO[C@@H](C(=O)NCC(=O)c2ccc(OC)cc2)C1 ZINC000160049645 396072208 /nfs/dbraw/zinc/07/22/08/396072208.db2.gz RCHVFOBLHIRWRJ-OAHLLOKOSA-N 1 2 306.362 0.715 10 70 DCIELO CC[N@H+]1CCO[C@@H](C(=O)NCC(=O)c2ccc(OC)cc2)C1 ZINC000160049645 396072211 /nfs/dbraw/zinc/07/22/11/396072211.db2.gz RCHVFOBLHIRWRJ-OAHLLOKOSA-N 1 2 306.362 0.715 10 70 DCIELO CCc1nnc(C[NH2+][C@H](C)c2ccc(S(N)(=O)=O)cc2)[nH]1 ZINC000160264656 396073144 /nfs/dbraw/zinc/07/31/44/396073144.db2.gz DRUXOCPWRWDHHE-SECBINFHSA-N 1 2 309.395 0.865 10 70 DCIELO C[N@@H+]1CCO[C@H](CNC(=O)Nc2ccn(CC(F)(F)F)n2)C1 ZINC000160727571 523949112 /nfs/dbraw/zinc/94/91/12/523949112.db2.gz MEJROMQXWABJFY-SECBINFHSA-N 1 2 321.303 0.898 10 70 DCIELO C[N@H+]1CCO[C@H](CNC(=O)Nc2ccn(CC(F)(F)F)n2)C1 ZINC000160727571 523949119 /nfs/dbraw/zinc/94/91/19/523949119.db2.gz MEJROMQXWABJFY-SECBINFHSA-N 1 2 321.303 0.898 10 70 DCIELO COCC[N@@H+]1CCN(C(=O)C(=O)Nc2nocc2C)C[C@H]1C ZINC000161238599 523836869 /nfs/dbraw/zinc/83/68/69/523836869.db2.gz SDTSSPIEMLVHJT-LLVKDONJSA-N 1 2 310.354 0.101 10 70 DCIELO COCC[N@H+]1CCN(C(=O)C(=O)Nc2nocc2C)C[C@H]1C ZINC000161238599 523836873 /nfs/dbraw/zinc/83/68/73/523836873.db2.gz SDTSSPIEMLVHJT-LLVKDONJSA-N 1 2 310.354 0.101 10 70 DCIELO CCc1nnc(C[NH2+][C@@H](C)c2ccc(S(N)(=O)=O)cc2)[nH]1 ZINC000160264523 396073074 /nfs/dbraw/zinc/07/30/74/396073074.db2.gz DRUXOCPWRWDHHE-VIFPVBQESA-N 1 2 309.395 0.865 10 70 DCIELO CC1(CNC(=O)N2CC[NH+](Cc3ccccn3)CC2)COC1 ZINC000160187886 520713927 /nfs/dbraw/zinc/71/39/27/520713927.db2.gz ONKIJWJECKVXOU-UHFFFAOYSA-N 1 2 304.394 0.945 10 70 DCIELO CNC(=O)NC(=O)CN1CC[NH+]([C@H](C)c2cccc(F)c2)CC1 ZINC000159486588 396068676 /nfs/dbraw/zinc/06/86/76/396068676.db2.gz OIXNLFKCKORTMN-GFCCVEGCSA-N 1 2 322.384 0.960 10 70 DCIELO CCCC[C@@H](NC(N)=O)C(=O)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000160376618 521094466 /nfs/dbraw/zinc/09/44/66/521094466.db2.gz FAHXYIZROLYLNR-CHWSQXEVSA-N 1 2 312.414 0.193 10 70 DCIELO CCCC[C@@H](NC(N)=O)C(=O)NC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000160376618 521094475 /nfs/dbraw/zinc/09/44/75/521094475.db2.gz FAHXYIZROLYLNR-CHWSQXEVSA-N 1 2 312.414 0.193 10 70 DCIELO Cn1cc[nH+]c1CN1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000160769457 158356208 /nfs/dbraw/zinc/35/62/08/158356208.db2.gz YNVFFFOOOFHBEG-UHFFFAOYSA-N 1 2 324.392 0.718 10 70 DCIELO C[C@H](CNC(=O)[C@H](C)Oc1cccc(CO)c1)[NH+]1CCOCC1 ZINC000161483399 291241843 /nfs/dbraw/zinc/24/18/43/291241843.db2.gz VONWGQQNGIWFBK-KGLIPLIRSA-N 1 2 322.405 0.783 10 70 DCIELO C[C@H](C(=O)NC1(CO)CC1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000160356656 396074427 /nfs/dbraw/zinc/07/44/27/396074427.db2.gz GZPXZRQBZVREKZ-CYBMUJFWSA-N 1 2 321.396 0.977 10 70 DCIELO O=C(CC[N@@H+]1CCO[C@@H](c2nccs2)C1)N1CCOCC1 ZINC000161445530 416013046 /nfs/dbraw/zinc/01/30/46/416013046.db2.gz MDHUQCSUNZOIGM-GFCCVEGCSA-N 1 2 311.407 0.765 10 70 DCIELO O=C(CC[N@H+]1CCO[C@@H](c2nccs2)C1)N1CCOCC1 ZINC000161445530 416013051 /nfs/dbraw/zinc/01/30/51/416013051.db2.gz MDHUQCSUNZOIGM-GFCCVEGCSA-N 1 2 311.407 0.765 10 70 DCIELO C[C@@H](c1cccc(F)c1)[NH+]1CCN(CC(=O)NC(N)=O)CC1 ZINC000159483117 158353220 /nfs/dbraw/zinc/35/32/20/158353220.db2.gz NEJPBBBCZLNEGW-NSHDSACASA-N 1 2 308.357 0.699 10 70 DCIELO Cc1cc(N2CCN(C(=O)CO)CC2)nc(-c2ccncc2)[nH+]1 ZINC000160971289 545865313 /nfs/dbraw/zinc/86/53/13/545865313.db2.gz GVUOTYIJXMUFQM-UHFFFAOYSA-N 1 2 313.361 0.488 10 70 DCIELO CCc1noc(C)c1NC(=O)C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000160078663 291237597 /nfs/dbraw/zinc/23/75/97/291237597.db2.gz NCEZVNPUPOWTEK-SNVBAGLBSA-N 1 2 324.381 0.321 10 70 DCIELO C[C@H](Oc1cccc(CO)c1)C(=O)NCC[NH+]1CCOCC1 ZINC000160793831 291239375 /nfs/dbraw/zinc/23/93/75/291239375.db2.gz XUCBTISXJBVXSR-ZDUSSCGKSA-N 1 2 308.378 0.395 10 70 DCIELO CCCC[C@@H](NC(N)=O)C(=O)NC[C@H]1C[N@@H+](C2CC2)CCO1 ZINC000160376867 521095461 /nfs/dbraw/zinc/09/54/61/521095461.db2.gz FAHXYIZROLYLNR-QWHCGFSZSA-N 1 2 312.414 0.193 10 70 DCIELO CCCC[C@@H](NC(N)=O)C(=O)NC[C@H]1C[N@H+](C2CC2)CCO1 ZINC000160376867 521095472 /nfs/dbraw/zinc/09/54/72/521095472.db2.gz FAHXYIZROLYLNR-QWHCGFSZSA-N 1 2 312.414 0.193 10 70 DCIELO CC(C)(C)C(=O)N1CCC(C[N@@H+]2CCOC[C@@H]2C(N)=O)CC1 ZINC000161376052 416013363 /nfs/dbraw/zinc/01/33/63/416013363.db2.gz DWGLFAHELHNVHS-CYBMUJFWSA-N 1 2 311.426 0.457 10 70 DCIELO CC(C)(C)C(=O)N1CCC(C[N@H+]2CCOC[C@@H]2C(N)=O)CC1 ZINC000161376052 416013366 /nfs/dbraw/zinc/01/33/66/416013366.db2.gz 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