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@H]1CC[C@@H](Cc2cc(-c3ccccc3)on2)O[C@@H]1C[NH2+]C1CCNCC1 ZINC000077262867 205038745 /nfs/dbraw/zinc/03/87/45/205038745.db2.gz SOQNDURPZAFEEX-IRFCIJBXSA-N 1 3 371.481 2.134 40 0 biogenic,in-vitro FEABHO COCC[N@@H+]1C[C@H](COC)C2(C1)CCN(Cc1scnc1C)CC2 ZINC000585102723 571223054 /nfs/dbraw/zinc/22/30/54/571223054.db2.gz BXKQAQQBXFYYJV-MRXNPFEDSA-N 1 3 353.532 2.258 40 0 FEABHO COCC[N@H+]1C[C@H](COC)C2(C1)CCN(Cc1scnc1C)CC2 ZINC000585102723 571223055 /nfs/dbraw/zinc/22/30/55/571223055.db2.gz BXKQAQQBXFYYJV-MRXNPFEDSA-N 1 3 353.532 2.258 40 0 FEABHO C[C@@H]([NH2+]CC1(N2CCOCC2)CCN(C)CC1)c1ccc(C(F)F)nc1 ZINC000658035549 571121362 /nfs/dbraw/zinc/12/13/62/571121362.db2.gz SYDJJXYITAVZRV-OAHLLOKOSA-N 1 3 368.472 2.466 40 0 FEABHO CCN1CCC2(CC1)CN(C(=O)[C@@H]1CCC[NH2+]1)Cc1cc(C)ccc1O2 ZINC000012365629 539556234 /nfs/dbraw/zinc/55/62/34/539556234.db2.gz AUOCCPOGLAMMMC-SFHVURJKSA-N 1 3 357.498 2.323 40 0 FEABHO CN1CCN(C2CC[NH+](C3CCN(Cc4ccccc4)CC3)CC2)CC1 ZINC000019369629 206334679 /nfs/dbraw/zinc/33/46/79/206334679.db2.gz MBHSJLXTRRGKBG-UHFFFAOYSA-N 1 3 356.558 2.363 40 0 FEABHO FC(F)(F)c1[nH]c2ncccc2c1CN1CCC([NH+]2CCNCC2)CC1 ZINC000019345109 539655933 /nfs/dbraw/zinc/65/59/33/539655933.db2.gz JDJQBTNMGDMMKA-UHFFFAOYSA-N 1 3 367.419 2.451 40 0 FEABHO COc1cccc(CN2CC[C@H](c3nn(CC[NH3+])c4ncccc34)C2)c1 ZINC000019564748 539661348 /nfs/dbraw/zinc/66/13/48/539661348.db2.gz VOTQSAGCNXATDQ-INIZCTEOSA-N 1 3 351.454 2.388 40 0 FEABHO COc1ccc(C[NH+]2CCC3(C[C@H](N4CCN(C)CC4)CO3)CC2)cc1 ZINC000096048849 209103136 /nfs/dbraw/zinc/10/31/36/209103136.db2.gz DAKDBSZSXOOEKK-IBGZPJMESA-N 1 3 359.514 2.066 40 0 FEABHO C[NH+]1CCC2(Cc3nc4c(c(=O)n3C2)CN(Cc2ccccc2)CC4)CC1 ZINC000306133488 553749863 /nfs/dbraw/zinc/74/98/63/553749863.db2.gz MNAPJHUYSRJNGW-UHFFFAOYSA-N 1 3 364.493 2.070 40 0 FEABHO c1cc(CN2CCOCC3(CC[NH+](CC4CCOCC4)CC3)C2)ccn1 ZINC000096239930 209142415 /nfs/dbraw/zinc/14/24/15/209142415.db2.gz GLSKIDOPHVNZTH-UHFFFAOYSA-N 1 3 359.514 2.423 40 0 FEABHO COC[C@H]1C[N@H+](CC2CCOCC2)CC12CCN(C1CCOCC1)CC2 ZINC000585102795 571223050 /nfs/dbraw/zinc/22/30/50/571223050.db2.gz FVGDEBCDJGGPAY-LJQANCHMSA-N 1 3 366.546 2.252 40 0 FEABHO COC[C@H]1C[N@@H+](CC2CCOCC2)CC12CCN(C1CCOCC1)CC2 ZINC000585102795 571223051 /nfs/dbraw/zinc/22/30/51/571223051.db2.gz FVGDEBCDJGGPAY-LJQANCHMSA-N 1 3 366.546 2.252 40 0 FEABHO CCN(CC)CCC[NH2+][C@@H]1CCN(Cc2ccc(F)c(F)c2)C[C@H]1O ZINC000057742211 221093187 /nfs/dbraw/zinc/09/31/87/221093187.db2.gz HHIIISYDNAOYCE-RTBURBONSA-N 1 3 355.473 2.222 40 0 FEABHO COc1ccc(C[NH+]2CCC3(C[C@@H](N4CCN(C)CC4)CO3)CC2)cc1 ZINC000096048848 542989387 /nfs/dbraw/zinc/98/93/87/542989387.db2.gz DAKDBSZSXOOEKK-LJQANCHMSA-N 1 3 359.514 2.066 40 0 FEABHO C[C@@H]1Cc2cc(CN3CCC(c4nnc5n4CC[NH2+]CC5)CC3)ccc2O1 ZINC000019709409 211247825 /nfs/dbraw/zinc/24/78/25/211247825.db2.gz UCLKIWNFFAIONF-OAHLLOKOSA-N 1 3 367.497 2.127 40 0 FEABHO CC1(C)NC(=N)NC(=[NH2+])N1c1cccc(CC(=O)Nc2ccccc2)c1 ZINC000001723221 534961131 /nfs/dbraw/zinc/96/11/31/534961131.db2.gz JXPRDUBHFIPHBZ-UHFFFAOYSA-N 1 3 350.426 2.053 40 0 FEABHO CC[NH+]1CCC2(CC1)NC(=O)N(C1CCN(Cc3ccccc3)CC1)C2=O ZINC000019699469 539665508 /nfs/dbraw/zinc/66/55/08/539665508.db2.gz PVFWGAAODTZTBM-UHFFFAOYSA-N 1 3 370.497 2.057 40 0 FEABHO COc1ccc2c(c1)CN(C(=O)CCC[NH3+])C[C@@]1(CCCN(C)CC1)O2 ZINC000019588831 211237624 /nfs/dbraw/zinc/23/76/24/211237624.db2.gz FIVVTKVJCPASNN-FQEVSTJZSA-N 1 3 361.486 2.010 40 0 FEABHO COc1ccc2c(c1)CN(C(=O)[C@H]1CCC[NH2+]1)C[C@]1(CCCN(C)CC1)O2 ZINC000248080505 549405795 /nfs/dbraw/zinc/40/57/95/549405795.db2.gz PLKTWAMSIWBKKL-WIYYLYMNSA-N 1 3 373.497 2.023 40 0 FEABHO COCC[N@@H+]1C[C@H](COCC2CC2)C2(C1)CCN(C1CCOCC1)CC2 ZINC000247818510 549385446 /nfs/dbraw/zinc/38/54/46/549385446.db2.gz CGXPMETVSNJXOI-LJQANCHMSA-N 1 3 366.546 2.252 40 0 FEABHO COCC[N@H+]1C[C@H](COCC2CC2)C2(C1)CCN(C1CCOCC1)CC2 ZINC000247818510 549385447 /nfs/dbraw/zinc/38/54/47/549385447.db2.gz CGXPMETVSNJXOI-LJQANCHMSA-N 1 3 366.546 2.252 40 0 FEABHO C[C@H]1Cc2cc(CN3CCC(c4nnc5n4CC[NH2+]CC5)CC3)ccc2O1 ZINC000019709410 220287839 /nfs/dbraw/zinc/28/78/39/220287839.db2.gz UCLKIWNFFAIONF-HNNXBMFYSA-N 1 3 367.497 2.127 40 0 FEABHO COCC[N@H+]1C[C@@H](COC)C2(C1)CCN(Cc1scnc1C)CC2 ZINC000585102722 571222819 /nfs/dbraw/zinc/22/28/19/571222819.db2.gz BXKQAQQBXFYYJV-INIZCTEOSA-N 1 3 353.532 2.258 40 0 FEABHO COCC[N@@H+]1C[C@@H](COC)C2(C1)CCN(Cc1scnc1C)CC2 ZINC000585102722 571222817 /nfs/dbraw/zinc/22/28/17/571222817.db2.gz BXKQAQQBXFYYJV-INIZCTEOSA-N 1 3 353.532 2.258 40 0 FEABHO [NH3+]CCn1nc([C@@H]2CCN(Cc3ccccc3Cl)C2)c2nccnc21 ZINC000019348802 220251783 /nfs/dbraw/zinc/25/17/83/220251783.db2.gz IJTZBSMQDSVKRN-CQSZACIVSA-N 1 3 356.861 2.428 40 0 FEABHO COC[C@@H]1C[N@H+](CC2CCOCC2)CC12CCN(C1CCOCC1)CC2 ZINC000585102791 571223028 /nfs/dbraw/zinc/22/30/28/571223028.db2.gz FVGDEBCDJGGPAY-IBGZPJMESA-N 1 3 366.546 2.252 40 0 FEABHO COC[C@@H]1C[N@@H+](CC2CCOCC2)CC12CCN(C1CCOCC1)CC2 ZINC000585102791 571223030 /nfs/dbraw/zinc/22/30/30/571223030.db2.gz FVGDEBCDJGGPAY-IBGZPJMESA-N 1 3 366.546 2.252 40 0 FEABHO [NH3+]CCn1nc([C@H]2CCN(Cc3cccc(Cl)c3)C2)c2nccnc21 ZINC000019293385 220246325 /nfs/dbraw/zinc/24/63/25/220246325.db2.gz FNNYQDKGYILLLO-AWEZNQCLSA-N 1 3 356.861 2.428 40 0 FEABHO CN1CCC2(CC1)NC(=O)N(C1CC[NH+](CC3CCCCC3)CC1)C2=O ZINC000019699489 539665545 /nfs/dbraw/zinc/66/55/45/539665545.db2.gz QNFIIYMRBDAEBO-UHFFFAOYSA-N 1 3 362.518 2.047 40 0 FEABHO COc1ccc2c(c1)CN(C(=O)[C@@H]1CCC[NH2+]1)C[C@@]1(CCCN(C)CC1)O2 ZINC000012365632 539556249 /nfs/dbraw/zinc/55/62/49/539556249.db2.gz PLKTWAMSIWBKKL-RXVVDRJESA-N 1 3 373.497 2.023 40 0 FEABHO [NH3+]CCn1nc([C@@H]2CCN(Cc3cccc(Cl)c3)C2)c2nccnc21 ZINC000019293384 220246545 /nfs/dbraw/zinc/24/65/45/220246545.db2.gz FNNYQDKGYILLLO-CQSZACIVSA-N 1 3 356.861 2.428 40 0 FEABHO COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(Cc1cnn(C)c1)CC2 ZINC000096051791 222003108 /nfs/dbraw/zinc/00/31/08/222003108.db2.gz OQQBMHCZVQHOGJ-FQEVSTJZSA-N 1 3 369.513 2.318 40 0 FEABHO COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(Cc1cnn(C)c1)CC2 ZINC000096051791 222003111 /nfs/dbraw/zinc/00/31/11/222003111.db2.gz OQQBMHCZVQHOGJ-FQEVSTJZSA-N 1 3 369.513 2.318 40 0 FEABHO COc1ccccc1CN1CC[C@@H](c2nn(CC[NH3+])c3ncccc23)C1 ZINC000019570047 539661240 /nfs/dbraw/zinc/66/12/40/539661240.db2.gz NFSBUKQWEMDNKW-MRXNPFEDSA-N 1 3 351.454 2.388 40 0 FEABHO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)C1 ZINC000044913814 205114300 /nfs/dbraw/zinc/11/43/00/205114300.db2.gz WMVZBMUFYBZCTK-IBGZPJMESA-N 1 3 372.557 2.286 40 0 FEABHO C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)C1 ZINC000044913814 205114304 /nfs/dbraw/zinc/11/43/04/205114304.db2.gz WMVZBMUFYBZCTK-IBGZPJMESA-N 1 3 372.557 2.286 40 0 FEABHO CC1(C)NC(=N)NC(=[NH2+])N1c1cccc(CNC(=O)Nc2ccccc2)c1 ZINC000001727761 534962075 /nfs/dbraw/zinc/96/20/75/534962075.db2.gz BTPGXYNYDBTTQJ-UHFFFAOYSA-N 1 3 365.441 2.194 40 0 FEABHO COc1ccc2c(c1)CN(C(=O)CCC[NH3+])C[C@]1(CCCN(C)CC1)O2 ZINC000019588829 539663685 /nfs/dbraw/zinc/66/36/85/539663685.db2.gz FIVVTKVJCPASNN-HXUWFJFHSA-N 1 3 361.486 2.010 40 0 FEABHO COCC[N@@H+]1C[C@@H](COCC2CC2)C2(C1)CCN(C1CCOCC1)CC2 ZINC000247818507 549385709 /nfs/dbraw/zinc/38/57/09/549385709.db2.gz CGXPMETVSNJXOI-IBGZPJMESA-N 1 3 366.546 2.252 40 0 FEABHO COCC[N@H+]1C[C@@H](COCC2CC2)C2(C1)CCN(C1CCOCC1)CC2 ZINC000247818507 549385712 /nfs/dbraw/zinc/38/57/12/549385712.db2.gz CGXPMETVSNJXOI-IBGZPJMESA-N 1 3 366.546 2.252 40 0 FEABHO CN(C)CCNC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccccc2)on1 ZINC000008623614 206215559 /nfs/dbraw/zinc/21/55/59/206215559.db2.gz MPYXLUCBXLZXMQ-ROUUACIJSA-N 1 3 370.497 2.178 40 0 biogenic,in-vitro FEABHO CN(CCc1ccccc1)C[C@@H]1OC[C@H]([NH2+]C2CCC(F)(F)CC2)[C@H]1O ZINC000514288841 560033729 /nfs/dbraw/zinc/03/37/29/560033729.db2.gz GLDCCLFEHIIQPE-GBESFXJTSA-N 1 3 368.468 2.457 40 0 biogenic,in-vitro FEABHO COCC[N@@H+]1CC2(C[C@@H]1COC)CCN(Cc1scnc1C)CC2 ZINC000096207580 209134297 /nfs/dbraw/zinc/13/42/97/209134297.db2.gz UIOOTJDGENXPHU-MRXNPFEDSA-N 1 3 353.532 2.401 40 0 FEABHO COCC[N@H+]1CC2(C[C@@H]1COC)CCN(Cc1scnc1C)CC2 ZINC000096207580 209134299 /nfs/dbraw/zinc/13/42/99/209134299.db2.gz UIOOTJDGENXPHU-MRXNPFEDSA-N 1 3 353.532 2.401 40 0 FEABHO CN(C)C(=O)[C@@]12CCC3(CCN(Cc4ccccn4)CC3)[C@@H]1C[N@H+](C)C2 ZINC000096036288 209096955 /nfs/dbraw/zinc/09/69/55/209096955.db2.gz BOWQIGSJDKFXMM-GHTZIAJQSA-N 1 3 356.514 2.094 40 0 FEABHO CN(C)C(=O)[C@@]12CCC3(CCN(Cc4ccccn4)CC3)[C@@H]1C[N@@H+](C)C2 ZINC000096036288 209096960 /nfs/dbraw/zinc/09/69/60/209096960.db2.gz BOWQIGSJDKFXMM-GHTZIAJQSA-N 1 3 356.514 2.094 40 0 FEABHO COc1cccc(CN2CC[C@@H](c3nn(CC[NH3+])c4ncccc34)C2)c1 ZINC000019564744 539661069 /nfs/dbraw/zinc/66/10/69/539661069.db2.gz VOTQSAGCNXATDQ-MRXNPFEDSA-N 1 3 351.454 2.388 40 0 FEABHO C[C@H]([NH2+]CC1(N2CCOCC2)CCN(C)CC1)c1ccc(C(F)F)nc1 ZINC000658035542 571121257 /nfs/dbraw/zinc/12/12/57/571121257.db2.gz SYDJJXYITAVZRV-HNNXBMFYSA-N 1 3 368.472 2.466 40 0 FEABHO CCOc1ccc(CN2CC[C@H](c3nn(CC[NH3+])c4nccnc34)C2)cc1 ZINC000019533191 539660139 /nfs/dbraw/zinc/66/01/39/539660139.db2.gz JWSGIYQZTXDSPN-INIZCTEOSA-N 1 3 366.469 2.173 40 0 FEABHO COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(Cc1cnn(C)c1)CC2 ZINC000096051790 209102219 /nfs/dbraw/zinc/10/22/19/209102219.db2.gz OQQBMHCZVQHOGJ-HXUWFJFHSA-N 1 3 369.513 2.318 40 0 FEABHO COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(Cc1cnn(C)c1)CC2 ZINC000096051790 209102222 /nfs/dbraw/zinc/10/22/22/209102222.db2.gz OQQBMHCZVQHOGJ-HXUWFJFHSA-N 1 3 369.513 2.318 40 0 FEABHO CCOC(=O)[C@@]12CN(CCOC)C[C@@H]1C[N@H+](Cc1cccs1)CCC2 ZINC000096055956 222004616 /nfs/dbraw/zinc/00/46/16/222004616.db2.gz WFPQPFDSIQJWCQ-LPHOPBHVSA-N 1 3 366.527 2.472 40 0 FEABHO CCOC(=O)[C@@]12CN(CCOC)C[C@@H]1C[N@@H+](Cc1cccs1)CCC2 ZINC000096055956 222004617 /nfs/dbraw/zinc/00/46/17/222004617.db2.gz WFPQPFDSIQJWCQ-LPHOPBHVSA-N 1 3 366.527 2.472 40 0 FEABHO CN(C)C(=O)[C@@]12CCC3(CCN(Cc4cccnc4)CC3)[C@@H]1C[N@H+](C)C2 ZINC000096036289 542988244 /nfs/dbraw/zinc/98/82/44/542988244.db2.gz LOIFZJOIIHPXRP-GHTZIAJQSA-N 1 3 356.514 2.094 40 0 FEABHO CN(C)C(=O)[C@@]12CCC3(CCN(Cc4cccnc4)CC3)[C@@H]1C[N@@H+](C)C2 ZINC000096036289 542988245 /nfs/dbraw/zinc/98/82/45/542988245.db2.gz LOIFZJOIIHPXRP-GHTZIAJQSA-N 1 3 356.514 2.094 40 0 FEABHO CCOc1ccc(CN2CC[C@@H](c3nn(CC[NH3+])c4nccnc34)C2)cc1 ZINC000019533189 211230162 /nfs/dbraw/zinc/23/01/62/211230162.db2.gz JWSGIYQZTXDSPN-MRXNPFEDSA-N 1 3 366.469 2.173 40 0 FEABHO O=c1cc(CCc2ccccc2)[nH]c2c(CNCC3CC[NH2+]CC3)cnn21 ZINC000257333100 223069474 /nfs/dbraw/zinc/06/94/74/223069474.db2.gz YADRXNRTZMLDLT-UHFFFAOYSA-N 1 3 365.481 2.309 40 0 FEABHO COc1ccc2c(c1)CN(C(=O)[C@H]1CCC[NH2+]1)C[C@@]1(CCCN(C)CC1)O2 ZINC000248080502 549405673 /nfs/dbraw/zinc/40/56/73/549405673.db2.gz PLKTWAMSIWBKKL-NQIIRXRSSA-N 1 3 373.497 2.023 40 0 FEABHO CCN1CCC2(CC1)CN(C(=O)[C@H]1CCC[NH2+]1)Cc1cc(C)ccc1O2 ZINC000012365630 539556297 /nfs/dbraw/zinc/55/62/97/539556297.db2.gz AUOCCPOGLAMMMC-GOSISDBHSA-N 1 3 357.498 2.323 40 0 FEABHO COc1ccccc1CN1CC[C@H](c2nn(CC[NH3+])c3ncccc23)C1 ZINC000019570051 220274432 /nfs/dbraw/zinc/27/44/32/220274432.db2.gz NFSBUKQWEMDNKW-INIZCTEOSA-N 1 3 351.454 2.388 40 0 FEABHO COCC[N@@H+]1CC2(C[C@H]1COC)CCN(Cc1scnc1C)CC2 ZINC000096207581 222076949 /nfs/dbraw/zinc/07/69/49/222076949.db2.gz UIOOTJDGENXPHU-INIZCTEOSA-N 1 3 353.532 2.401 40 0 FEABHO COCC[N@H+]1CC2(C[C@H]1COC)CCN(Cc1scnc1C)CC2 ZINC000096207581 222076952 /nfs/dbraw/zinc/07/69/52/222076952.db2.gz UIOOTJDGENXPHU-INIZCTEOSA-N 1 3 353.532 2.401 40 0 FEABHO COc1ccc2c(c1)CN(C(=O)[C@@H]1CCC[NH2+]1)C[C@]1(CCCN(C)CC1)O2 ZINC000012365631 539556642 /nfs/dbraw/zinc/55/66/42/539556642.db2.gz PLKTWAMSIWBKKL-GHTZIAJQSA-N 1 3 373.497 2.023 40 0 FEABHO CCCCN1CCOCCOCC[NH+](CCCC)CCOCCOCC1 ZINC000005419645 539410249 /nfs/dbraw/zinc/41/02/49/539410249.db2.gz JIPAFQKJUAQJEK-UHFFFAOYSA-N 1 3 374.566 2.271 40 0 FEABHO Cc1ccc2c(c1)CN(C(=O)C1CC[NH2+]CC1)CC1(CCN(C)CC1)O2 ZINC000012365628 539556528 /nfs/dbraw/zinc/55/65/28/539556528.db2.gz TXQNKNUIFBHIRB-UHFFFAOYSA-N 1 3 357.498 2.180 40 0 FEABHO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)C1 ZINC000044913810 540145118 /nfs/dbraw/zinc/14/51/18/540145118.db2.gz WMVZBMUFYBZCTK-LJQANCHMSA-N 1 3 372.557 2.286 40 0 FEABHO C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)C1 ZINC000044913810 540145123 /nfs/dbraw/zinc/14/51/23/540145123.db2.gz WMVZBMUFYBZCTK-LJQANCHMSA-N 1 3 372.557 2.286 40 0 FEABHO [NH3+]CCn1nc([C@H]2CCN(Cc3ccccc3Cl)C2)c2nccnc21 ZINC000019348804 220252789 /nfs/dbraw/zinc/25/27/89/220252789.db2.gz IJTZBSMQDSVKRN-AWEZNQCLSA-N 1 3 356.861 2.428 40 0 FEABHO