smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@H]1C[NH2+][C@@H](C(=O)N2CCN3CCC[C@@H]3C2)C1 ZINC000040635657 351417700 /nfs/dbraw/zinc/41/77/00/351417700.db2.gz NVOKQKRAOFGFRC-IJLUTSLNSA-N 1 3 253.346 -0.330 10 0 CBAEHO N=C(N)N(C(N)=[NH2+])c1ccc(OC[C@@H](O)CO)cc1 ZINC000138268461 351924001 /nfs/dbraw/zinc/92/40/01/351924001.db2.gz XCRSSTRXHVFICA-QMMMGPOBSA-N 1 3 267.289 -0.988 10 0 CBAEHO CC(C)(C(=O)N1CCCNCC1)N1CC[NH2+]CC1 ZINC000131219821 351883990 /nfs/dbraw/zinc/88/39/90/351883990.db2.gz GUEOCKNLNWATCM-UHFFFAOYSA-N 1 3 254.378 -0.508 10 0 CBAEHO C[NH2+]CCCN(C)C(=O)C(C)(C)N1CCNCC1 ZINC000131332635 351886313 /nfs/dbraw/zinc/88/63/13/351886313.db2.gz NTYXPIUGESOBIF-UHFFFAOYSA-N 1 3 256.394 -0.262 10 0 CBAEHO COCCC[N@H+](C)CCNC(=O)[C@@H](N)C1CCOCC1 ZINC000261816680 352397793 /nfs/dbraw/zinc/39/77/93/352397793.db2.gz HRNJATJSQJFHCV-ZDUSSCGKSA-N 1 3 287.404 -0.175 10 0 CBAEHO COCCC[N@@H+](C)CCNC(=O)[C@@H](N)C1CCOCC1 ZINC000261816680 352397795 /nfs/dbraw/zinc/39/77/95/352397795.db2.gz HRNJATJSQJFHCV-ZDUSSCGKSA-N 1 3 287.404 -0.175 10 0 CBAEHO CNCC(=O)N(C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000261988364 352403517 /nfs/dbraw/zinc/40/35/17/352403517.db2.gz KWEJRNLRJOYSTF-LLVKDONJSA-N 1 3 257.378 -0.243 10 0 CBAEHO COCCN(C)C[C@H](O)CN1CC[C@H]([NH+](C)C)C1 ZINC000310801233 352761889 /nfs/dbraw/zinc/76/18/89/352761889.db2.gz ANFJIAWFXSTLKU-STQMWFEESA-N 1 3 259.394 -0.439 10 0 CBAEHO COCCN(C)C[C@H](O)CN1C[C@@H](C)[C@@H]([NH+](C)C)C1 ZINC000311693104 352770546 /nfs/dbraw/zinc/77/05/46/352770546.db2.gz KQNKCPOMLFPNNT-RDBSUJKOSA-N 1 3 273.421 -0.193 10 0 CBAEHO Cn1cc([C@H]2C[NH2+]C[C@@H]2C(=O)NCCN2CCCC2)cn1 ZINC000262299331 137714400 /nfs/dbraw/zinc/71/44/00/137714400.db2.gz PMZZIKNKELKOSP-KGLIPLIRSA-N 1 3 291.399 -0.065 10 0 CBAEHO CC(C)(C)OC(=O)NC[C@H]1CN(CC[NH3+])CCN1 ZINC000616654811 356106970 /nfs/dbraw/zinc/10/69/70/356106970.db2.gz QTBRNBOIFPMRNT-JTQLQIEISA-N 1 3 258.366 -0.256 10 0 CBAEHO CO[C@@H]1C[NH2+][C@@](C)(C(=O)N2CC[C@H](N(C)C)C2)C1 ZINC000638276659 357448565 /nfs/dbraw/zinc/44/85/65/357448565.db2.gz UYMUSAKLNYSFJS-GMXVVIOVSA-N 1 3 255.362 -0.084 10 0 CBAEHO COC[C@@]1(C(=O)N2CCN3CCC[C@@H]3C2)CC[NH2+]C1 ZINC000261669939 372906698 /nfs/dbraw/zinc/90/66/98/372906698.db2.gz ZXHSLQGNGJRIKJ-TZMCWYRMSA-N 1 3 267.373 -0.081 10 0 CBAEHO Cn1cc([C@H]2C[NH2+]C[C@@H]2C(=O)NC[C@@H]2CCCN2C)cn1 ZINC000262255449 190051613 /nfs/dbraw/zinc/05/16/13/190051613.db2.gz LUNJTKNPWNYFNW-MJBXVCDLSA-N 1 3 291.399 -0.067 10 0 CBAEHO CN(C)CCN1C[C@H](CCN2CC[NH2+]CC2)OC1=O ZINC000076407808 177019619 /nfs/dbraw/zinc/01/96/19/177019619.db2.gz ODKMDMHDXBLZJT-LBPRGKRZSA-N 1 3 270.377 -0.336 10 0 CBAEHO CC(C)C[C@@H](CN(C)C)NC(=O)c1cn(CC[NH3+])nn1 ZINC000089698846 544436435 /nfs/dbraw/zinc/43/64/35/544436435.db2.gz IGCVHYGBSCTYJM-NSHDSACASA-N 1 3 282.392 -0.057 10 0 CBAEHO C[C@@H]1CC[C@H](C)N1CC(=O)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262074049 544517669 /nfs/dbraw/zinc/51/76/69/544517669.db2.gz BVXQFUPQVHJRTM-WHOHXGKFSA-N 1 3 255.362 -0.444 10 0 CBAEHO CCN(C)C[C@H](O)C[N@@H+]1CC[C@H](N2CCOCC2)C1 ZINC000394020929 544579177 /nfs/dbraw/zinc/57/91/77/544579177.db2.gz IZRBXPDULHTIKJ-KBPBESRZSA-N 1 3 271.405 -0.295 10 0 CBAEHO CCN(C)C[C@H](O)C[N@H+]1CC[C@H](N2CCOCC2)C1 ZINC000394020929 544579181 /nfs/dbraw/zinc/57/91/81/544579181.db2.gz IZRBXPDULHTIKJ-KBPBESRZSA-N 1 3 271.405 -0.295 10 0 CBAEHO CC(C)N(C)C[C@H](O)C[NH2+][C@H]1CCC(=O)N[C@H]1C ZINC000393000321 544578676 /nfs/dbraw/zinc/57/86/76/544578676.db2.gz KFTRTKWPRZBZPA-TUAOUCFPSA-N 1 3 257.378 -0.056 10 0 CBAEHO CCN1CCC[C@@H]1CNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000649277264 419858445 /nfs/dbraw/zinc/85/84/45/419858445.db2.gz QKRMRCAHWUMGNE-NWDGAFQWSA-N 1 3 255.362 -0.177 10 0 CBAEHO COC[C@]1(C(=O)NC2CCN(C)CC2)CCC[NH2+]1 ZINC000649277668 419857803 /nfs/dbraw/zinc/85/78/03/419857803.db2.gz NYGMBUUHTCBTIX-ZDUSSCGKSA-N 1 3 255.362 -0.035 10 0 CBAEHO O=C([C@H]1C[NH2+]CCOC1)N1CCN2CCC[C@H]2C1 ZINC000649327822 419892707 /nfs/dbraw/zinc/89/27/07/419892707.db2.gz LXWBQMCMNDMWML-RYUDHWBXSA-N 1 3 253.346 -0.471 10 0 CBAEHO C[N@H+](C[C@@H](O)Cn1cc(C(C)(C)N)nn1)C1CC1 ZINC000381392405 420198738 /nfs/dbraw/zinc/19/87/38/420198738.db2.gz VAZQTNFVGBCYBK-SNVBAGLBSA-N 1 3 253.350 -0.073 10 0 CBAEHO C[N@@H+](C[C@@H](O)Cn1cc(C(C)(C)N)nn1)C1CC1 ZINC000381392405 420198742 /nfs/dbraw/zinc/19/87/42/420198742.db2.gz VAZQTNFVGBCYBK-SNVBAGLBSA-N 1 3 253.350 -0.073 10 0 CBAEHO C[C@H](CN)S(=O)(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258835 545083376 /nfs/dbraw/zinc/08/33/76/545083376.db2.gz FVWHKKLOTVQBKY-SSDOTTSWSA-N 1 3 259.335 -0.884 10 0 CBAEHO [NH3+]CCOCCC(=O)Nc1ccnn1C1CNC1 ZINC000725258444 545083450 /nfs/dbraw/zinc/08/34/50/545083450.db2.gz PJWNTNKQPZZMED-UHFFFAOYSA-N 1 3 253.306 -0.669 10 0 CBAEHO [NH3+]CCCCS(=O)(=O)Nc1ccnn1C1CNC1 ZINC000725259193 545083456 /nfs/dbraw/zinc/08/34/56/545083456.db2.gz MFZBNHKZNDXQOF-UHFFFAOYSA-N 1 3 273.362 -0.492 10 0 CBAEHO CN(C)CCN1CCN(C(=O)C[C@@H]2CCC[NH2+]2)CC1 ZINC000061645246 521761842 /nfs/dbraw/zinc/76/18/42/521761842.db2.gz NLIOKIVZEGODOL-ZDUSSCGKSA-N 1 3 268.405 -0.166 10 0 CBAEHO CCCN1CCC(NS(=O)(=O)CC[NH2+]C)CC1 ZINC000049630454 519846690 /nfs/dbraw/zinc/84/66/90/519846690.db2.gz JCISEBIDJFETDA-UHFFFAOYSA-N 1 3 263.407 0.000 10 0 CBAEHO CC[NH+](CC)[C@H]1CCN(CC[C@H](NC)C(N)=O)C1 ZINC000062968966 520872664 /nfs/dbraw/zinc/87/26/64/520872664.db2.gz SXPGZQDDHSXEIO-RYUDHWBXSA-N 1 3 256.394 -0.134 10 0 CBAEHO COCC[C@@](C)(C[NH3+])N1CCN(CCN(C)C)CC1 ZINC000061643153 521893557 /nfs/dbraw/zinc/89/35/57/521893557.db2.gz QMSVBWDDQXEXJR-AWEZNQCLSA-N 1 3 272.437 -0.081 10 0 CBAEHO COCC[C@](C)(C[NH3+])N1CCN(CCN(C)C)CC1 ZINC000061643152 521996698 /nfs/dbraw/zinc/99/66/98/521996698.db2.gz QMSVBWDDQXEXJR-CQSZACIVSA-N 1 3 272.437 -0.081 10 0 CBAEHO C[C@@H](CC[NH+](C)C)NC(=O)[C@H](C)N1CCNCC1 ZINC000049560732 524470431 /nfs/dbraw/zinc/47/04/31/524470431.db2.gz NGNRSRUUUIIDSA-RYUDHWBXSA-N 1 3 256.394 -0.264 10 0 CBAEHO C[C@H](C(=O)N[C@@H](C)CC[NH+](C)C)N1CCNCC1 ZINC000049560730 526094498 /nfs/dbraw/zinc/09/44/98/526094498.db2.gz NGNRSRUUUIIDSA-NWDGAFQWSA-N 1 3 256.394 -0.264 10 0 CBAEHO [NH3+]CCCCS(=O)(=O)N[C@H]1CCN2CCC[C@H]12 ZINC000049568704 527177754 /nfs/dbraw/zinc/17/77/54/527177754.db2.gz DHASROGNPLMJBK-WDEREUQCSA-N 1 3 261.391 -0.119 10 0 CBAEHO C[NH2+][C@@H](C)CNC(=O)[C@H]1CC(=O)N(CCN(C)C)C1 ZINC000261761559 656126528 /nfs/dbraw/zinc/12/65/28/656126528.db2.gz OJHPQWIXZCLUIL-QWRGUYRKSA-N 1 3 270.377 -0.879 10 0 CBAEHO c1ncn(C[C@H]2CN(CC3CC[NH2+]CC3)CCO2)n1 ZINC000262194027 656129296 /nfs/dbraw/zinc/12/92/96/656129296.db2.gz JWIBCGNMUUAWCS-CYBMUJFWSA-N 1 3 265.361 -0.022 10 0 CBAEHO CN(C)[C@H]1CCN(C(=O)COC2CC[NH2+]CC2)C1 ZINC000104384040 351790815 /nfs/dbraw/zinc/79/08/15/351790815.db2.gz HPSBMOYDIRCROC-NSHDSACASA-N 1 3 255.362 -0.083 10 0 CBAEHO O=C(CCN1CC[N@@H+]2CCCC[C@H]2C1)N1CCNCC1 ZINC000094439559 351764453 /nfs/dbraw/zinc/76/44/53/351764453.db2.gz CFXSIWWZGHHECD-AWEZNQCLSA-N 1 3 280.416 -0.022 10 0 CBAEHO O=C(CCN1CC[N@H+]2CCCC[C@H]2C1)N1CCNCC1 ZINC000094439559 351764457 /nfs/dbraw/zinc/76/44/57/351764457.db2.gz CFXSIWWZGHHECD-AWEZNQCLSA-N 1 3 280.416 -0.022 10 0 CBAEHO CN(C)[C@@H]1CCN(C(=O)C(C)(C)N2CC[NH2+]CC2)C1 ZINC000131287281 351885632 /nfs/dbraw/zinc/88/56/32/351885632.db2.gz JLUOBQGHVPEMGV-GFCCVEGCSA-N 1 3 268.405 -0.167 10 0 CBAEHO C[C@@H]([NH3+])CCNC(=O)[C@@H]1CC(=O)N(CCN(C)C)C1 ZINC000178659831 352081042 /nfs/dbraw/zinc/08/10/42/352081042.db2.gz DRELXOSFDMPCSO-GHMZBOCLSA-N 1 3 270.377 -0.750 10 0 CBAEHO C[C@H](N)C(=O)N(C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000179853233 352092705 /nfs/dbraw/zinc/09/27/05/352092705.db2.gz HKBYTESBXZMBHH-QWRGUYRKSA-N 1 3 257.378 -0.115 10 0 CBAEHO CN(C)CCOCCNC(=O)C1(C[NH3+])CCOCC1 ZINC000234259333 352281832 /nfs/dbraw/zinc/28/18/32/352281832.db2.gz PZNHKPHIXZHTIS-UHFFFAOYSA-N 1 3 273.377 -0.564 10 0 CBAEHO CN1CCC[C@H]1CNC(=O)[C@H]([NH3+])C1CCOCC1 ZINC000261617120 352391286 /nfs/dbraw/zinc/39/12/86/352391286.db2.gz BWZMMJHYMBZWAG-NWDGAFQWSA-N 1 3 255.362 -0.049 10 0 CBAEHO COCCC[N@H+](C)CCNC(=O)[C@H](N)C1CCOCC1 ZINC000261816679 352397756 /nfs/dbraw/zinc/39/77/56/352397756.db2.gz HRNJATJSQJFHCV-CYBMUJFWSA-N 1 3 287.404 -0.175 10 0 CBAEHO COCCC[N@@H+](C)CCNC(=O)[C@H](N)C1CCOCC1 ZINC000261816679 352397758 /nfs/dbraw/zinc/39/77/58/352397758.db2.gz HRNJATJSQJFHCV-CYBMUJFWSA-N 1 3 287.404 -0.175 10 0 CBAEHO COC[C@@H](N)C(=O)NCC1CC[NH+](CCN(C)C)CC1 ZINC000262479180 352423031 /nfs/dbraw/zinc/42/30/31/352423031.db2.gz ZGAVDKJITQWGML-CYBMUJFWSA-N 1 3 286.420 -0.650 10 0 CBAEHO COC[C@@H](N)C(=O)NCC1CCN(CC[NH+](C)C)CC1 ZINC000262479180 352423035 /nfs/dbraw/zinc/42/30/35/352423035.db2.gz ZGAVDKJITQWGML-CYBMUJFWSA-N 1 3 286.420 -0.650 10 0 CBAEHO COCCN(C)C[C@H](O)CN1CC[N@@H+]2CCC[C@H]2C1 ZINC000311604959 352769154 /nfs/dbraw/zinc/76/91/54/352769154.db2.gz UKQCMCZIJKKCLD-KBPBESRZSA-N 1 3 271.405 -0.295 10 0 CBAEHO COCCN(C)C[C@H](O)CN1CC[N@H+]2CCC[C@H]2C1 ZINC000311604959 352769155 /nfs/dbraw/zinc/76/91/55/352769155.db2.gz UKQCMCZIJKKCLD-KBPBESRZSA-N 1 3 271.405 -0.295 10 0 CBAEHO CN(C(=O)[C@H]1C[NH2+]CCOC1)[C@H]1CN2CCC1CC2 ZINC000638854461 357538697 /nfs/dbraw/zinc/53/86/97/357538697.db2.gz PQRGCWNOFRGLQK-STQMWFEESA-N 1 3 267.373 -0.225 10 0 CBAEHO CN(C(=O)[C@@H]1C[NH2+]CCOC1)[C@@H]1CN2CCC1CC2 ZINC000638854455 357538979 /nfs/dbraw/zinc/53/89/79/357538979.db2.gz PQRGCWNOFRGLQK-CHWSQXEVSA-N 1 3 267.373 -0.225 10 0 CBAEHO CCC[C@@H](N)C(=O)N1CCCC[C@@H]1CNC(=O)CC[NH3+] ZINC000262831743 283524356 /nfs/dbraw/zinc/52/43/56/283524356.db2.gz VCNXDDSSZIBLAP-VXGBXAGGSA-N 1 3 284.404 -0.040 10 0 CBAEHO CN(C)C[C@@H]1CCCN1C(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643777246 374411433 /nfs/dbraw/zinc/41/14/33/374411433.db2.gz BZHVZAWCLLYVJP-NEPJUHHUSA-N 1 3 255.362 -0.225 10 0 CBAEHO COC[C@@]1(C(=O)N2CC[C@@H](N(C)C)C2)CCC[NH2+]1 ZINC000643777608 374414120 /nfs/dbraw/zinc/41/41/20/374414120.db2.gz OFQXTZCMFPEBHZ-DGCLKSJQSA-N 1 3 255.362 -0.083 10 0 CBAEHO CCN(C)CCNC(=O)[C@H]1C[NH2+]C[C@@H]1c1cnn(C)c1 ZINC000262125613 190048597 /nfs/dbraw/zinc/04/85/97/190048597.db2.gz GBMWUCQPWCBYTN-OLZOCXBDSA-N 1 3 279.388 -0.209 10 0 CBAEHO C[C@H]1CN[C@@H](C(=O)NCC[N@H+](C)C2CCCC2)CN1 ZINC000071379418 176143640 /nfs/dbraw/zinc/14/36/40/176143640.db2.gz GCFOSTJANBUHCP-WCQYABFASA-N 1 3 268.405 -0.073 10 0 CBAEHO C[C@H]1CN[C@@H](C(=O)NCC[N@@H+](C)C2CCCC2)CN1 ZINC000071379418 176143642 /nfs/dbraw/zinc/14/36/42/176143642.db2.gz GCFOSTJANBUHCP-WCQYABFASA-N 1 3 268.405 -0.073 10 0 CBAEHO CN(CCN1CCOCC1)CCN1CCC[NH2+]CC1 ZINC000076408359 177019991 /nfs/dbraw/zinc/01/99/91/177019991.db2.gz IOMGDHZOXUTLOD-UHFFFAOYSA-N 1 3 270.421 -0.454 10 0 CBAEHO CC1(OCC(=O)N2CC[N@@H+]3CCC[C@H]3C2)CNC1 ZINC000098061758 544447189 /nfs/dbraw/zinc/44/71/89/544447189.db2.gz FMLQUHHWTSWQIE-NSHDSACASA-N 1 3 253.346 -0.329 10 0 CBAEHO CC1(OCC(=O)N2CC[N@H+]3CCC[C@H]3C2)CNC1 ZINC000098061758 544447193 /nfs/dbraw/zinc/44/71/93/544447193.db2.gz FMLQUHHWTSWQIE-NSHDSACASA-N 1 3 253.346 -0.329 10 0 CBAEHO C[NH+](C)[C@@H]1CCN(CCC(=O)N2CCNCC2)C1 ZINC000062965795 419461027 /nfs/dbraw/zinc/46/10/27/419461027.db2.gz AXIWGKWXESKVKU-GFCCVEGCSA-N 1 3 254.378 -0.556 10 0 CBAEHO CN(C)[C@@H]1CC[N@H+](CCC(=O)N2CCNCC2)C1 ZINC000062965795 419461034 /nfs/dbraw/zinc/46/10/34/419461034.db2.gz AXIWGKWXESKVKU-GFCCVEGCSA-N 1 3 254.378 -0.556 10 0 CBAEHO CN(C)[C@@H]1CC[N@@H+](CCC(=O)N2CCNCC2)C1 ZINC000062965795 419461042 /nfs/dbraw/zinc/46/10/42/419461042.db2.gz AXIWGKWXESKVKU-GFCCVEGCSA-N 1 3 254.378 -0.556 10 0 CBAEHO O=C(NC1CCN(C2CC2)CC1)[C@H]1C[NH2+]CCOC1 ZINC000649284487 419860297 /nfs/dbraw/zinc/86/02/97/419860297.db2.gz BGXYLAWIGWERKP-NSHDSACASA-N 1 3 267.373 -0.035 10 0 CBAEHO C[C@H](NCCCN(C)S(C)(=O)=O)[C@H]1CC[NH2+]C1 ZINC000665230846 419937143 /nfs/dbraw/zinc/93/71/43/419937143.db2.gz WSJCEVTZRKSUQZ-QWRGUYRKSA-N 1 3 263.407 -0.145 10 0 CBAEHO CN(CCC[NH2+][C@@H]1CCCNCC1)S(C)(=O)=O ZINC000665230898 419937420 /nfs/dbraw/zinc/93/74/20/419937420.db2.gz YCQSKFCIUOVSKW-LLVKDONJSA-N 1 3 263.407 0.000 10 0 CBAEHO CN(CCCN[C@@H]1CCC[NH2+]CC1)S(C)(=O)=O ZINC000665230898 419937422 /nfs/dbraw/zinc/93/74/22/419937422.db2.gz YCQSKFCIUOVSKW-LLVKDONJSA-N 1 3 263.407 0.000 10 0 CBAEHO C[C@H](NCCCN(C)S(C)(=O)=O)[C@@H]1CC[NH2+]C1 ZINC000665230847 419938624 /nfs/dbraw/zinc/93/86/24/419938624.db2.gz WSJCEVTZRKSUQZ-WDEREUQCSA-N 1 3 263.407 -0.145 10 0 CBAEHO O=S(=O)(Nc1ccnn1C1CNC1)[C@H]1CC[NH2+]C1 ZINC000725258549 545083408 /nfs/dbraw/zinc/08/34/08/545083408.db2.gz RYRQNCCCHPXZRO-VIFPVBQESA-N 1 3 271.346 -0.869 10 0 CBAEHO COCC[C@@H](N)C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258731 545083473 /nfs/dbraw/zinc/08/34/73/545083473.db2.gz YKUGVKNEDFSJPB-SECBINFHSA-N 1 3 253.306 -0.670 10 0 CBAEHO NC(=O)[C@H]1CCCN(C(=O)CN2CCC[C@H](CC[NH3+])C2)C1 ZINC000070170477 295240409 /nfs/dbraw/zinc/24/04/09/295240409.db2.gz HRVCJUFFZOLCQJ-OLZOCXBDSA-N 1 3 296.415 -0.229 10 0 CBAEHO CCN(CC)CCNS(=O)(=O)C[C@@H]1CCC[NH2+]1 ZINC000049641504 520687020 /nfs/dbraw/zinc/68/70/20/520687020.db2.gz XOAATISMHFRRBI-NSHDSACASA-N 1 3 263.407 0.000 10 0 CBAEHO CO[C@@H]1C[NH2+][C@H](C(=O)N[C@H](C)CN2CCCC2)C1 ZINC000049184737 523742211 /nfs/dbraw/zinc/74/22/11/523742211.db2.gz FPIHEIOUDJFONC-WOPDTQHZSA-N 1 3 255.362 -0.036 10 0 CBAEHO CO[C@@H]1C[NH2+][C@@H](C(=O)N[C@@H](C)CN2CCCC2)C1 ZINC000049184738 523742693 /nfs/dbraw/zinc/74/26/93/523742693.db2.gz FPIHEIOUDJFONC-SDDRHHMPSA-N 1 3 255.362 -0.036 10 0 CBAEHO CC[C@H](C)N1CCN(C[C@](C)([NH2+]C)C(N)=O)CC1 ZINC000055070768 523955676 /nfs/dbraw/zinc/95/56/76/523955676.db2.gz MPBRDJZPVJMUKM-AAEUAGOBSA-N 1 3 256.394 -0.134 10 0 CBAEHO C[NH+](C)CCCNS(=O)(=O)C[C@@H]1CCCCN1 ZINC000049630872 524057370 /nfs/dbraw/zinc/05/73/70/524057370.db2.gz NRHSXBSMMDFDGN-NSHDSACASA-N 1 3 263.407 0.000 10 0 CBAEHO C[NH+](C)CCCNS(=O)(=O)C[C@H]1CCCCN1 ZINC000049630873 524057737 /nfs/dbraw/zinc/05/77/37/524057737.db2.gz NRHSXBSMMDFDGN-LLVKDONJSA-N 1 3 263.407 0.000 10 0 CBAEHO C[C@H](CC[NH+](C)C)NC(=O)[C@H](C)N1CCNCC1 ZINC000049560733 524160065 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267.373 -0.081 10 0 CBAEHO COC[C@@]1(C(=O)NCCN2CCCC2)CCC[NH2+]1 ZINC000649280891 419863295 /nfs/dbraw/zinc/86/32/95/419863295.db2.gz RPAQWLLAHWWSSP-CYBMUJFWSA-N 1 3 255.362 -0.033 10 0 CBAEHO O=C(N[C@@H]1CC[N@@H+]2CCC[C@@H]2C1)[C@H]1CNCCOC1 ZINC000649297749 419864358 /nfs/dbraw/zinc/86/43/58/419864358.db2.gz UYEFBYQTHKMIEK-YNEHKIRRSA-N 1 3 267.373 -0.035 10 0 CBAEHO O=C(N[C@@H]1CC[N@H+]2CCC[C@@H]2C1)[C@H]1CNCCOC1 ZINC000649297749 419864364 /nfs/dbraw/zinc/86/43/64/419864364.db2.gz UYEFBYQTHKMIEK-YNEHKIRRSA-N 1 3 267.373 -0.035 10 0 CBAEHO CC1(OCCNc2ccnn2C2C[NH2+]C2)CNC1 ZINC000725258572 545083384 /nfs/dbraw/zinc/08/33/84/545083384.db2.gz SXVKHONHHUCCME-UHFFFAOYSA-N 1 3 251.334 -0.182 10 0 CBAEHO C[C@]1(CNc2ccnn2C2C[NH2+]C2)CNCCO1 ZINC000725259469 545083458 /nfs/dbraw/zinc/08/34/58/545083458.db2.gz BUTITVAMKBDZJF-GFCCVEGCSA-N 1 3 251.334 -0.182 10 0 CBAEHO N[C@@H]1CCO[C@@H]1C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725259478 545083607 /nfs/dbraw/zinc/08/36/07/545083607.db2.gz 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CBAEHO COC[C@@]1(C(=O)NCCOCCN(C)C)CCC[NH2+]1 ZINC000643784369 374417770 /nfs/dbraw/zinc/41/77/70/374417770.db2.gz RZKYPYLZGFVQME-CYBMUJFWSA-N 1 3 273.377 -0.551 10 0 CBAEHO COC[C@]1(C(=O)NCCOCCN(C)C)CCC[NH2+]1 ZINC000643784370 374419093 /nfs/dbraw/zinc/41/90/93/374419093.db2.gz RZKYPYLZGFVQME-ZDUSSCGKSA-N 1 3 273.377 -0.551 10 0 CBAEHO C[C@@H](C(=O)N1CCNCC1)N1CCC[N@H+](C)CC1 ZINC000020217604 171079772 /nfs/dbraw/zinc/07/97/72/171079772.db2.gz MMQUJZSDAXHQCW-LBPRGKRZSA-N 1 3 254.378 -0.556 10 0 CBAEHO C[C@@H](C(=O)N1CCNCC1)N1CCC[N@@H+](C)CC1 ZINC000020217604 171079774 /nfs/dbraw/zinc/07/97/74/171079774.db2.gz MMQUJZSDAXHQCW-LBPRGKRZSA-N 1 3 254.378 -0.556 10 0 CBAEHO CN1[C@@H]2CC[C@H]1CC([NH2+]CCNS(C)(=O)=O)C2 ZINC000020524057 171237039 /nfs/dbraw/zinc/23/70/39/171237039.db2.gz BUKNKNUXWQDNHW-FGWVZKOKSA-N 1 3 261.391 -0.250 10 0 CBAEHO C[C@H]([NH2+]CCNS(C)(=O)=O)[C@@H]1CCCN(C)C1 ZINC000037221747 173042030 /nfs/dbraw/zinc/04/20/30/173042030.db2.gz SOOJCEOBKBTHEP-WDEREUQCSA-N 1 3 263.407 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419864430 /nfs/dbraw/zinc/86/44/30/419864430.db2.gz UYEFBYQTHKMIEK-XQQFMLRXSA-N 1 3 267.373 -0.035 10 0 CBAEHO O=C(N[C@@H]1CC[N@H+]2CCC[C@H]2C1)[C@H]1CNCCOC1 ZINC000649297748 419864437 /nfs/dbraw/zinc/86/44/37/419864437.db2.gz UYEFBYQTHKMIEK-XQQFMLRXSA-N 1 3 267.373 -0.035 10 0 CBAEHO NC(=O)[C@H]1CCCN(C(=O)CN2CCC[C@@H](CC[NH3+])C2)C1 ZINC000070170478 295237974 /nfs/dbraw/zinc/23/79/74/295237974.db2.gz HRVCJUFFZOLCQJ-STQMWFEESA-N 1 3 296.415 -0.229 10 0 CBAEHO CC[NH2+]CCC(=O)N(CCO)C1CCN(C)CC1 ZINC000061296555 519915662 /nfs/dbraw/zinc/91/56/62/519915662.db2.gz ONKDHKVKVJKQBE-UHFFFAOYSA-N 1 3 257.378 -0.099 10 0 CBAEHO CCC[NH2+][C@@H](CCN1CCN(CC)CC1)C(N)=O ZINC000062439711 520003080 /nfs/dbraw/zinc/00/30/80/520003080.db2.gz JOQVERCTEXVWBU-LBPRGKRZSA-N 1 3 256.394 -0.133 10 0 CBAEHO CCCN[C@@H](CN1CCC[C@@H]1C[NH+](C)C)C(N)=O ZINC000061652929 520009028 /nfs/dbraw/zinc/00/90/28/520009028.db2.gz KDPVDFYEZJOVNG-NEPJUHHUSA-N 1 3 256.394 -0.134 10 0 CBAEHO 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CC(C)[C@@H](N)C(=O)N1CCN(CC[NH+](C)C)CC1 ZINC000061645297 519796193 /nfs/dbraw/zinc/79/61/93/519796193.db2.gz LWNFNWCQHGQTCI-GFCCVEGCSA-N 1 3 256.394 -0.325 10 0 CBAEHO CCOCC[NH2+]CCN1CCN(CCN(C)C)CC1 ZINC000061655374 519966185 /nfs/dbraw/zinc/96/61/85/519966185.db2.gz IQDQGBWNFXQBIF-UHFFFAOYSA-N 1 3 272.437 -0.208 10 0 CBAEHO CN1CCC([N@H+](C)CCn2cc(CN)nn2)CC1 ZINC000052419863 522999099 /nfs/dbraw/zinc/99/90/99/522999099.db2.gz PDGUUTCIUOORHT-UHFFFAOYSA-N 1 3 252.366 -0.237 10 0 CBAEHO CN1CCC([N@@H+](C)CCn2cc(CN)nn2)CC1 ZINC000052419863 522999109 /nfs/dbraw/zinc/99/91/09/522999109.db2.gz PDGUUTCIUOORHT-UHFFFAOYSA-N 1 3 252.366 -0.237 10 0 CBAEHO CO[C@@H]1C[NH2+][C@H](C(=O)N[C@@H](C)CN2CCCC2)C1 ZINC000049184736 523741599 /nfs/dbraw/zinc/74/15/99/523741599.db2.gz FPIHEIOUDJFONC-SRVKXCTJSA-N 1 3 255.362 -0.036 10 0 CBAEHO C[C@@H]1C[NH2+]C[C@H]1C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1 ZINC000091668692 656059172 /nfs/dbraw/zinc/05/91/72/656059172.db2.gz BVMDKXUQMRKBGX-FDYHWXHSSA-N 1 3 267.373 -0.179 10 0 CBAEHO [NH3+]C1(C(=O)N2CCN3CCC[C@H]3C2)CCOCC1 ZINC000127814252 187334457 /nfs/dbraw/zinc/33/44/57/187334457.db2.gz GTYNOKZBGGBEPW-NSHDSACASA-N 1 3 253.346 -0.199 10 0 CBAEHO COCCN(C)CCNC(=O)[C@H]1C[C@@H](OC)C[NH2+]1 ZINC000227034610 352254853 /nfs/dbraw/zinc/25/48/53/352254853.db2.gz RUQDFCWIFZUXDX-GHMZBOCLSA-N 1 3 259.350 -0.942 10 0 CBAEHO C[NH+](C)[C@@H](CNC(=O)C1(N)CCOCC1)C1CC1 ZINC000261917853 352400923 /nfs/dbraw/zinc/40/09/23/352400923.db2.gz UQJRRDFBCILDSX-NSHDSACASA-N 1 3 255.362 -0.049 10 0 CBAEHO COCCN(C)C[C@H](O)CN1C[C@H]([NH+](C)C)[C@@H](C)C1 ZINC000311693101 352769872 /nfs/dbraw/zinc/76/98/72/352769872.db2.gz KQNKCPOMLFPNNT-IHRRRGAJSA-N 1 3 273.421 -0.193 10 0 CBAEHO COC[C@@]1(C(=O)N2CC[C@H](N(C)C)C2)CC[NH2+]C1 ZINC000385671005 353787581 /nfs/dbraw/zinc/78/75/81/353787581.db2.gz DUMGPLQSBOBQPJ-WCQYABFASA-N 1 3 255.362 -0.225 10 0 CBAEHO CN(C(=O)[C@@H]1C[NH2+]CCOC1)C1CCN(C)CC1 ZINC000643768110 374407701 /nfs/dbraw/zinc/40/77/01/374407701.db2.gz SOBOCBNTNSCQLC-LLVKDONJSA-N 1 3 255.362 -0.225 10 0 CBAEHO CN(C)C[C@H]1CCCN1C(=O)[C@H]1C[NH2+]CCOC1 ZINC000643777247 374412019 /nfs/dbraw/zinc/41/20/19/374412019.db2.gz BZHVZAWCLLYVJP-NWDGAFQWSA-N 1 3 255.362 -0.225 10 0 CBAEHO Cn1cc([C@H]2C[NH2+]C[C@@H]2C(=O)NC[C@H]2CCCN2C)cn1 ZINC000262255445 190051803 /nfs/dbraw/zinc/05/18/03/190051803.db2.gz LUNJTKNPWNYFNW-MCIONIFRSA-N 1 3 291.399 -0.067 10 0 CBAEHO C[C@@H]1CN[C@@H](C(=O)N(C)C[C@@H]2CC[N@H+](C)C2)CN1 ZINC000071190537 176067120 /nfs/dbraw/zinc/06/71/20/176067120.db2.gz AOGQQLZRFZVQDN-IJLUTSLNSA-N 1 3 254.378 -0.654 10 0 CBAEHO C[C@@H]1CN[C@@H](C(=O)N(C)C[C@@H]2CC[N@@H+](C)C2)CN1 ZINC000071190537 176067121 /nfs/dbraw/zinc/06/71/21/176067121.db2.gz AOGQQLZRFZVQDN-IJLUTSLNSA-N 1 3 254.378 -0.654 10 0 CBAEHO CC[C@H](C(=O)NC[C@@H]1C[NH2+]C[C@H]1O)N(CC)CC ZINC000262362262 287494425 /nfs/dbraw/zinc/49/44/25/287494425.db2.gz VHPFXYXRTARTLA-QJPTWQEYSA-N 1 3 257.378 -0.197 10 0 CBAEHO C[C@@H]1CN2CCC[C@H]2CN1C(=O)c1cn(CC[NH3+])nn1 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CBAEHO COC[C@H](C)OC[C@H](O)CN1C[C@H](C)[C@H](C[NH3+])C1 ZINC000708852662 656194931 /nfs/dbraw/zinc/19/49/31/656194931.db2.gz LRUFLFYXMKNFLH-WUHRBBMRSA-N 1 3 260.378 -0.075 10 0 CBAEHO