smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(O)c(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)c(=O)n(CC)c1=S ZINC000000984612 557131853 /nfs/dbraw/zinc/13/18/53/557131853.db2.gz UKVHFOJFVAZTJW-UHFFFAOYSA-N 0 0 410.521 0.520 50 10 HCCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1O ZINC000001580990 569073601 /nfs/dbraw/zinc/07/36/01/569073601.db2.gz DTPKHLIHZPJSFQ-UHFFFAOYSA-N 0 0 404.185 0.920 50 10 HCCARN COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N(C)CCO)SC1=S ZINC000001812197 569056142 /nfs/dbraw/zinc/05/61/42/569056142.db2.gz CTNFWOASBASMOX-QBFSEMIESA-N 0 0 420.516 0.971 50 10 HCCARN COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNCCC[NH+](C)C)C2=O)cc1OC ZINC000001828137 569056270 /nfs/dbraw/zinc/05/62/70/569056270.db2.gz FFGIRUSSEVGZKZ-SQFISAMPSA-N 0 0 404.467 0.750 50 10 HCCARN COCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000001834970 132248050 /nfs/dbraw/zinc/24/80/50/132248050.db2.gz XCFQMRGMCJNRNW-UHFFFAOYSA-N 0 0 414.466 0.405 50 10 HCCARN COCCN1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S ZINC000001904175 557295480 /nfs/dbraw/zinc/29/54/80/557295480.db2.gz ZPWTVMDBBYRHCC-BENRWUELSA-N 0 0 406.489 0.946 50 10 HCCARN COCCNC(=O)Cn1c(C)c(C=C2C(=O)NC(=S)NC2=O)c2ccccc21 ZINC000002178842 557322343 /nfs/dbraw/zinc/32/23/43/557322343.db2.gz ZOLNYQBBTBYJLW-UHFFFAOYSA-N 0 0 400.460 0.627 50 10 HCCARN COc1cc(N2C(=O)C(=CNCC[NH+](C)C)C(=O)[N-]C2=S)cc(OC)c1OC ZINC000002303497 132251955 /nfs/dbraw/zinc/25/19/55/132251955.db2.gz SXDBZYYBNNSEKN-ZRDIBKRKSA-N 0 0 408.480 0.495 50 10 HCCARN CN1C(=O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)N(C)C1=O ZINC000002315135 557336708 /nfs/dbraw/zinc/33/67/08/557336708.db2.gz AYRZIMKJUXZAEZ-UHFFFAOYSA-N 0 0 410.430 0.934 50 10 HCCARN CN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S ZINC000002324348 569375385 /nfs/dbraw/zinc/37/53/85/569375385.db2.gz OBGLQMQWGFAIMJ-BENRWUELSA-N 0 0 406.489 0.946 50 10 HCCARN O=C1Nc2ccc(F)cc2/C1=c1/sc2n(c1=O)CN(c1ccc3c(c1)OCO3)CN=2 ZINC000002341252 132252863 /nfs/dbraw/zinc/25/28/63/132252863.db2.gz ZDQPADFFKIIHPG-MSUUIHNZSA-N 0 0 424.413 0.984 50 10 HCCARN O=C1NC(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000003067180 557794512 /nfs/dbraw/zinc/79/45/12/557794512.db2.gz RLKJNDGTKNSXSK-UHFFFAOYSA-N 0 0 416.484 0.992 50 10 HCCARN Cc1cc(=O)[nH]c(NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 ZINC000003336497 568882784 /nfs/dbraw/zinc/88/27/84/568882784.db2.gz FESIQYGJNBCYGK-UHFFFAOYSA-N 0 0 424.508 0.413 50 10 HCCARN CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)C(=O)N(C)C1=O ZINC000004030404 536305830 /nfs/dbraw/zinc/30/58/30/536305830.db2.gz AKUILZCAGOWXSQ-UHFFFAOYSA-N 0 0 415.406 0.730 50 10 HCCARN CN1C(=O)C(=Cc2ccc(N3CCC(C(N)=O)CC3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O ZINC000004030407 536305686 /nfs/dbraw/zinc/30/56/86/536305686.db2.gz BVSBKLBUCDTNSX-UHFFFAOYSA-N 0 0 415.406 0.730 50 10 HCCARN COc1ccc(N2CCN(c3nc(NCCO)nc(N4CCOCC4)n3)CC2)cc1 ZINC000004058430 569279607 /nfs/dbraw/zinc/27/96/07/569279607.db2.gz KULMHSMWESJHIA-UHFFFAOYSA-N 0 0 415.498 0.448 50 10 HCCARN Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O ZINC000004098673 560196002 /nfs/dbraw/zinc/19/60/02/560196002.db2.gz DTTVUKLWJFJOHO-FUCRAMRQSA-N 0 0 416.382 0.388 50 10 in-vitro HCCARN Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O ZINC000004098675 291181738 /nfs/dbraw/zinc/18/17/38/291181738.db2.gz AEQMIFRODRFTJF-SLFFLAALSA-N 0 0 402.355 0.001 50 10 in-vitro HCCARN COC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](C(=O)OC)N(c2ccc(OC)cc2)[C@@H]1C(=O)OC ZINC000004115748 557515607 /nfs/dbraw/zinc/51/56/07/557515607.db2.gz STWLDDHSRULJQM-AJNGGQMLSA-N 0 0 409.391 0.177 50 10 HCCARN COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C[C@H](C)O)CC2)cc1 ZINC000004318055 568962918 /nfs/dbraw/zinc/96/29/18/568962918.db2.gz RLYCPSRGNGQHBY-ZDUSSCGKSA-N 0 0 414.466 0.139 50 10 HCCARN COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C[C@@H](C)O)CC2)cc1 ZINC000004318056 568962904 /nfs/dbraw/zinc/96/29/04/568962904.db2.gz RLYCPSRGNGQHBY-CYBMUJFWSA-N 0 0 414.466 0.139 50 10 HCCARN COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3N2C(C(=O)OC)=C1C(=O)OC ZINC000004532633 569071359 /nfs/dbraw/zinc/07/13/59/569071359.db2.gz AFAXEAQCHJBOFR-MRXNPFEDSA-N 0 0 416.386 0.525 50 10 HCCARN COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3N2C(C(=O)OC)=C1C(=O)OC ZINC000004532634 569071348 /nfs/dbraw/zinc/07/13/48/569071348.db2.gz AFAXEAQCHJBOFR-INIZCTEOSA-N 0 0 416.386 0.525 50 10 HCCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)N1CCOCC1 ZINC000004545615 558664780 /nfs/dbraw/zinc/66/47/80/558664780.db2.gz WVJPHRLEIGCXSM-UHFFFAOYSA-N 0 0 419.459 0.237 50 10 HCCARN CC(=O)NC1(C2(NC(C)=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O ZINC000004673403 558780758 /nfs/dbraw/zinc/78/07/58/558780758.db2.gz YAWXDCSGKUBGGR-UHFFFAOYSA-N 0 0 404.378 0.895 50 10 HCCARN CN1C(=O)/C(=C\c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S ZINC000005792845 568733962 /nfs/dbraw/zinc/73/39/62/568733962.db2.gz OBGLQMQWGFAIMJ-ZRDIBKRKSA-N 0 0 406.489 0.946 50 10 HCCARN COc1ccc(N2CCN(C(=O)COC(=O)[C@H](CC(C)C)NC(N)=O)CC2)cc1 ZINC000007813657 569312343 /nfs/dbraw/zinc/31/23/43/569312343.db2.gz ICABQCIBNQHFKZ-KRWDZBQOSA-N 0 0 406.483 0.970 50 10 HCCARN COc1ccc(N2CCN(C(=O)COC(=O)[C@@H](CC(C)C)NC(N)=O)CC2)cc1 ZINC000007813658 569312331 /nfs/dbraw/zinc/31/23/31/569312331.db2.gz ICABQCIBNQHFKZ-QGZVFWFLSA-N 0 0 406.483 0.970 50 10 HCCARN CN(C)c1ccc(CNC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)cc1 ZINC000008603213 571090894 /nfs/dbraw/zinc/09/08/94/571090894.db2.gz NXNMTXJEOZWOKZ-UHFFFAOYSA-N 0 0 414.491 0.984 50 10 HCCARN CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)=S ZINC000008626832 557797596 /nfs/dbraw/zinc/79/75/96/557797596.db2.gz DAYGLJPGVDBGMI-YYIAUSFCSA-N 0 0 420.436 0.666 50 10 HCCARN CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)NC1=S ZINC000008659834 571099482 /nfs/dbraw/zinc/09/94/82/571099482.db2.gz ROPGZSPNWASQKX-XNTDXEJSSA-N 0 0 412.471 0.757 50 10 HCCARN CCNC(=O)N1CCNC(=O)[C@@H]1CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009096676 535791473 /nfs/dbraw/zinc/79/14/73/535791473.db2.gz YJXPGMKSNQUIMN-KRWDZBQOSA-N 0 0 403.483 0.264 50 10 HCCARN CCNC(=O)N1CCNC(=O)[C@H]1CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009096677 535791424 /nfs/dbraw/zinc/79/14/24/535791424.db2.gz YJXPGMKSNQUIMN-QGZVFWFLSA-N 0 0 403.483 0.264 50 10 HCCARN N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21 ZINC000009185592 571234900 /nfs/dbraw/zinc/23/49/00/571234900.db2.gz BNHUKQZSNOYGSJ-DHIYZDIGSA-N 0 0 415.431 0.966 50 10 HCCARN COc1ccc(-n2nnnc2CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000009570404 571268757 /nfs/dbraw/zinc/26/87/57/571268757.db2.gz MLKOLUTVIHWGID-UHFFFAOYSA-N 0 0 416.463 0.851 50 10 HCCARN COc1ccc(-n2nnnc2CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009571117 571268891 /nfs/dbraw/zinc/26/88/91/571268891.db2.gz RWZOGJNFCSIHRJ-UHFFFAOYSA-N 0 0 403.420 0.921 50 10 HCCARN S=C(NN=c1nc(N2CCOCC2)nc(N2CCOCC2)[nH]1)Nc1ccccc1 ZINC000009708806 132342680 /nfs/dbraw/zinc/34/26/80/132342680.db2.gz LWRCSYYTKRIRBW-UHFFFAOYSA-N 0 0 416.511 0.858 50 10 HCCARN O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(N2CCOCC2)cc1 ZINC000010113381 132345181 /nfs/dbraw/zinc/34/51/81/132345181.db2.gz DUNAWJQABJKQEH-UHFFFAOYSA-N 0 0 415.471 0.984 50 10 HCCARN CN(C)S(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 ZINC000010113437 536092369 /nfs/dbraw/zinc/09/23/69/536092369.db2.gz UEUYXSLDVXGWKQ-UHFFFAOYSA-N 0 0 410.540 0.658 50 10 HCCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 ZINC000010907312 132346851 /nfs/dbraw/zinc/34/68/51/132346851.db2.gz HUSWIHTXXIGOEX-UHFFFAOYSA-N 0 0 416.503 0.979 50 10 HCCARN COc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)c3cnccn3)CC2)cc1 ZINC000011796597 132350852 /nfs/dbraw/zinc/35/08/52/132350852.db2.gz LYPYGSFHHDBVQK-UHFFFAOYSA-N 0 0 419.507 0.757 50 10 HCCARN CCN(CC)C(=O)Cn1cc(C(=O)NCc2ccc(N3CCOCC3)cc2)nn1 ZINC000012435425 535447068 /nfs/dbraw/zinc/44/70/68/535447068.db2.gz UKJQEJWQMXCNEE-UHFFFAOYSA-N 0 0 400.483 0.913 50 10 HCCARN COc1ccc(N(CCC(N)=O)CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1 ZINC000012513716 568840283 /nfs/dbraw/zinc/84/02/83/568840283.db2.gz HHRJLDMBYDOWGY-UHFFFAOYSA-N 0 0 417.466 0.663 50 10 HCCARN Cc1cc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1NS(C)(=O)=O ZINC000012747121 568932736 /nfs/dbraw/zinc/93/27/36/568932736.db2.gz FXVVAFSZFARVHV-UHFFFAOYSA-N 0 0 419.506 0.815 50 10 HCCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)CC2)cc1 ZINC000013582141 558545165 /nfs/dbraw/zinc/54/51/65/558545165.db2.gz FHCJXPZIUVTFFI-UHFFFAOYSA-N 0 0 416.459 0.736 50 10 HCCARN COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N(C)C)CC3)CC2)cc1 ZINC000013679151 536677933 /nfs/dbraw/zinc/67/79/33/536677933.db2.gz WGVNZCLKNQYULJ-UHFFFAOYSA-N 0 0 410.540 0.862 50 10 HCCARN CCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000013814597 558595962 /nfs/dbraw/zinc/59/59/62/558595962.db2.gz JVPARYWOVYCVPL-UHFFFAOYSA-N 0 0 412.494 0.784 50 10 HCCARN CN(C)c1ccc(CNC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000015767661 568995553 /nfs/dbraw/zinc/99/55/53/568995553.db2.gz PIQSEOPKHFVRSN-UHFFFAOYSA-N 0 0 407.496 0.286 50 10 HCCARN COCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCOCC1 ZINC000016838408 569264070 /nfs/dbraw/zinc/26/40/70/569264070.db2.gz SFVGTJKYEDNUNO-LJQANCHMSA-N 0 0 404.511 0.321 50 10 HCCARN COCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCOCC1 ZINC000016838410 569263977 /nfs/dbraw/zinc/26/39/77/569263977.db2.gz SFVGTJKYEDNUNO-IBGZPJMESA-N 0 0 404.511 0.321 50 10 HCCARN COc1ccc(N2CCN3c4ccc(N)cc4CC4(C(=O)NC(=O)NC4=O)[C@@H]3C2)cc1 ZINC000017027241 558812201 /nfs/dbraw/zinc/81/22/01/558812201.db2.gz MRPSAKVJZBWHAN-SFHVURJKSA-N 0 0 421.457 0.881 50 10 HCCARN O=C1c2ccccc2C(=O)C1(O)N1CCN(C2(O)C(=O)c3ccccc3C2=O)CC1 ZINC000019362413 569420386 /nfs/dbraw/zinc/42/03/86/569420386.db2.gz DUTWRLYJLOJLHP-UHFFFAOYSA-N 0 0 406.394 0.140 50 10 HCCARN O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000019362684 558876624 /nfs/dbraw/zinc/87/66/24/558876624.db2.gz IGBURRMRNMIFIZ-SDNWHVSQSA-N 0 0 422.283 0.411 50 10 HCCARN CCOc1ccc(N2C(=O)C(=CNCCN3CC[NH2+]CC3)C(=O)[N-]C2=S)cc1 ZINC000019994834 558317474 /nfs/dbraw/zinc/31/74/74/558317474.db2.gz VBZFVTIZRIDPRP-DTQAZKPQSA-N 0 0 403.508 0.212 50 10 HCCARN CC(C)c1ccc(N2C(=O)C(=CNCCN3CC[NH2+]CC3)C(=O)[N-]C2=S)cc1 ZINC000019994875 558317513 /nfs/dbraw/zinc/31/75/13/558317513.db2.gz XKXKUXQAQXSAEV-GHRIWEEISA-N 0 0 401.536 0.936 50 10 HCCARN O=C(c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O)N1CCN(CCO)CC1 ZINC000020108081 526730673 /nfs/dbraw/zinc/73/06/73/526730673.db2.gz HBPYPVZCDPPJNQ-UHFFFAOYSA-N 0 0 423.469 0.616 50 10 HCCARN O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000020188725 558344382 /nfs/dbraw/zinc/34/43/82/558344382.db2.gz WXNGUWJGXHGBFC-SDNWHVSQSA-N 0 0 411.384 0.667 50 10 HCCARN O=C(NCc1ccc(N2CCOCC2)cc1)c1cn(CCN2CCOCC2)nn1 ZINC000020200982 558345610 /nfs/dbraw/zinc/34/56/10/558345610.db2.gz PQGHRFJCXIOTFX-UHFFFAOYSA-N 0 0 400.483 0.377 50 10 HCCARN COc1cccc(N2C(=O)C(=CNCCC[NH+]3CCOCC3)C(=O)[N-]C2=S)c1 ZINC000020291352 558353885 /nfs/dbraw/zinc/35/38/85/558353885.db2.gz VBJYXLWEBSUNQE-DTQAZKPQSA-N 0 0 404.492 0.639 50 10 HCCARN COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNCCC[NH+]3CCOCC3)C2=O)c1 ZINC000020292111 558354251 /nfs/dbraw/zinc/35/42/51/558354251.db2.gz WQFJUYAYCJAUFX-FYWRMAATSA-N 0 0 418.450 0.482 50 10 HCCARN C[NH+]1CCN(NC=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)CC1 ZINC000020327004 558355611 /nfs/dbraw/zinc/35/56/11/558355611.db2.gz FDAICASSXUZNBT-JLHYYAGUSA-N 0 0 408.256 0.872 50 10 HCCARN CN1C(=O)C(=CNCCN2CCN(C(=O)Nc3ccccc3)CC2)C(=O)N(C)C1=O ZINC000020327047 558355531 /nfs/dbraw/zinc/35/55/31/558355531.db2.gz IIELQQVBFBKWMS-UHFFFAOYSA-N 0 0 414.466 0.360 50 10 HCCARN COc1ccccc1N1C(=O)C(=CNCCC[NH+]2CCOCC2)C(=O)[N-]C1=S ZINC000020331502 558355825 /nfs/dbraw/zinc/35/58/25/558355825.db2.gz MBTOVGDYVPDTQY-BUHFOSPRSA-N 0 0 404.492 0.639 50 10 HCCARN COc1ccc(N2C(=O)C(=CNCCC[NH+]3CCOCC3)C(=O)[N-]C2=S)cc1 ZINC000020332648 558356128 /nfs/dbraw/zinc/35/61/28/558356128.db2.gz JUVRFLFAVFRKMJ-DTQAZKPQSA-N 0 0 404.492 0.639 50 10 HCCARN COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNN3CC[NH+](C)CC3)C2=O)cc1OC ZINC000020357428 558357861 /nfs/dbraw/zinc/35/78/61/558357861.db2.gz BGWAKEJUGDCNPH-FYWRMAATSA-N 0 0 417.466 0.165 50 10 HCCARN COc1c2c(cc3c1[C@@H](CNC=C1C(=O)NC(=S)N(C)C1=O)N(C)CC3)OCO2 ZINC000020412184 568605506 /nfs/dbraw/zinc/60/55/06/568605506.db2.gz DVAHYNACRKHJMN-YTRUQHMWSA-N 0 0 418.475 0.300 50 10 biogenic HCCARN O=C1[N-]C(=O)N(CCc2ccc(F)cc2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020442173 558363709 /nfs/dbraw/zinc/36/37/09/558363709.db2.gz DCQLMQXOWJNVTO-SAPNQHFASA-N 0 0 404.442 0.642 50 10 HCCARN Nc1c(N2CCN(CCO)CC2)cc(NCCO)c2c1C(=O)c1ccccc1C2=O ZINC000020572336 527434243 /nfs/dbraw/zinc/43/42/43/527434243.db2.gz PZKZQRMIXXDGHK-UHFFFAOYSA-N 0 0 410.474 0.563 50 10 HCCARN COc1ccc(-c2noc(CNC=C3C(=O)N(C)C(=S)N(C)C3=O)n2)cc1OC ZINC000020622542 558394128 /nfs/dbraw/zinc/39/41/28/558394128.db2.gz HUTFTFYHOJLJQA-UHFFFAOYSA-N 0 0 417.447 0.943 50 10 HCCARN COc1ccc(N(CCC(N)=O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000021841361 558958504 /nfs/dbraw/zinc/95/85/04/558958504.db2.gz JNECLSFFWVEUGK-UHFFFAOYSA-N 0 0 406.464 0.663 50 10 HCCARN CN1CCc2cc([C@@H](CNC(=O)C(=O)NC[C@@H]3CCCO3)N3CCOCC3)ccc21 ZINC000022734076 557807910 /nfs/dbraw/zinc/80/79/10/557807910.db2.gz SRATWNNQPJACCB-AZUAARDMSA-N 0 0 416.522 0.464 50 10 HCCARN CN1CCc2cc([C@H](CNC(=O)C(=O)NC[C@@H]3CCCO3)N3CCOCC3)ccc21 ZINC000022734079 557807864 /nfs/dbraw/zinc/80/78/64/557807864.db2.gz SRATWNNQPJACCB-ICSRJNTNSA-N 0 0 416.522 0.464 50 10 HCCARN O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc21 ZINC000023114570 559012648 /nfs/dbraw/zinc/01/26/48/559012648.db2.gz XNORZCOBZRYDRQ-UHFFFAOYSA-N 0 0 400.456 0.761 50 10 HCCARN COc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3cccnc3)CC2)cc1 ZINC000023135119 559018302 /nfs/dbraw/zinc/01/83/02/559018302.db2.gz GBSNSVLQCVGTIX-UHFFFAOYSA-N 0 0 415.479 0.572 50 10 HCCARN CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1 ZINC000032497830 521961742 /nfs/dbraw/zinc/96/17/42/521961742.db2.gz LOVRNQLCTADZFD-QGZVFWFLSA-N 0 0 410.540 0.658 50 10 HCCARN CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1 ZINC000032497832 521960925 /nfs/dbraw/zinc/96/09/25/521960925.db2.gz LOVRNQLCTADZFD-KRWDZBQOSA-N 0 0 410.540 0.658 50 10 HCCARN Cn1cc(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)CCC4)CC2)cc1C(N)=O ZINC000032888267 527285152 /nfs/dbraw/zinc/28/51/52/527285152.db2.gz DISANKVVBKZNGA-UHFFFAOYSA-N 0 0 418.519 0.825 50 10 HCCARN COc1ccc(N2CCN(C(=O)c3snc4c3[nH]c(=O)n(C)c4=O)CC2)cc1 ZINC000049409772 568449702 /nfs/dbraw/zinc/44/97/02/568449702.db2.gz UWSMPBFNJPEYSF-UHFFFAOYSA-N 0 0 401.448 0.654 50 10 HCCARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCO)c3ccco3)CC2)cc1 ZINC000056946037 568821745 /nfs/dbraw/zinc/82/17/45/568821745.db2.gz AJTAPGKMWPZZOS-SFHVURJKSA-N 0 0 416.478 0.376 50 10 HCCARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCO)c3ccco3)CC2)cc1 ZINC000056946038 568821702 /nfs/dbraw/zinc/82/17/02/568821702.db2.gz AJTAPGKMWPZZOS-GOSISDBHSA-N 0 0 416.478 0.376 50 10 HCCARN CNC(=O)[C@@H]1CN(C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c2ccccc2O1 ZINC000058379215 558923016 /nfs/dbraw/zinc/92/30/16/558923016.db2.gz PWOKOWFWDJKILB-HNNXBMFYSA-N 0 0 402.432 0.024 50 10 HCCARN CNC(=O)[C@H]1CN(C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c2ccccc2O1 ZINC000058379217 558923023 /nfs/dbraw/zinc/92/30/23/558923023.db2.gz PWOKOWFWDJKILB-OAHLLOKOSA-N 0 0 402.432 0.024 50 10 HCCARN Cc1ccc(N2N=C(C(=O)NCc3ccc(N4CCNC(=O)C4)cc3)NCC2=O)cc1 ZINC000058420043 558925639 /nfs/dbraw/zinc/92/56/39/558925639.db2.gz GLSXCXZBQFUPED-UHFFFAOYSA-N 0 0 420.473 0.497 50 10 HCCARN COc1ccc(N2CCN(C(=O)Cn3nc(N4CCOCC4)ccc3=O)CC2)cc1 ZINC000061718368 558946282 /nfs/dbraw/zinc/94/62/82/558946282.db2.gz DYVJQHOBNNNNKU-UHFFFAOYSA-N 0 0 413.478 0.437 50 10 HCCARN COCCNC(=O)Cn1nc(N2CCN(c3ccc(OC)cc3)CC2)ccc1=O ZINC000061720803 560536739 /nfs/dbraw/zinc/53/67/39/560536739.db2.gz WASZZFBAJXYHGC-UHFFFAOYSA-N 0 0 401.467 0.341 50 10 HCCARN COc1ccc(N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)n(C)c3=O)CC2)cc1 ZINC000064967042 569137608 /nfs/dbraw/zinc/13/76/08/569137608.db2.gz OIUBSWDDUSDGPM-UHFFFAOYSA-N 0 0 421.457 0.902 50 10 HCCARN COc1ccc(N2CCN(C(=O)Cn3ccc4c3n(C)c(=O)n(C)c4=O)CC2)cc1 ZINC000065030945 569157205 /nfs/dbraw/zinc/15/72/05/569157205.db2.gz MGLYVQFSUZYAQT-UHFFFAOYSA-N 0 0 411.462 0.396 50 10 HCCARN COc1ccc(N2CCN(C(=O)Cn3c4cccnc4n4cnnc4c3=O)CC2)cc1 ZINC000065172928 569190063 /nfs/dbraw/zinc/19/00/63/569190063.db2.gz UHHLXRGVSVOVEA-UHFFFAOYSA-N 0 0 419.445 0.797 50 10 HCCARN COc1ccc(N2CCN(S(=O)(=O)c3cc4c(=O)n(C)nc(C)n4c3)CC2)cc1 ZINC000065246993 569205690 /nfs/dbraw/zinc/20/56/90/569205690.db2.gz ANHWALBZTPCHPB-UHFFFAOYSA-N 0 0 417.491 0.861 50 10 HCCARN O=C1NCCCn2cc(S(=O)(=O)NCc3ccc(N4CCOCC4)cc3)cc21 ZINC000065258701 569210375 /nfs/dbraw/zinc/21/03/75/569210375.db2.gz WNGYUTKBFWRBBX-UHFFFAOYSA-N 0 0 404.492 0.937 50 10 HCCARN COC(=O)[C@]1(Cc2c[nH]cn2)N[C@H](c2cccc(F)c2O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000065395799 558977152 /nfs/dbraw/zinc/97/71/52/558977152.db2.gz KZWZOZDKCVGGBS-QGDIXAPHSA-N 0 0 402.382 0.284 50 10 HCCARN CN(C)c1ccc2c(c1)OCCN2C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000072303725 558756533 /nfs/dbraw/zinc/75/65/33/558756533.db2.gz WNOZVTGKBKLBIG-CQSZACIVSA-N 0 0 420.491 0.644 50 10 HCCARN CN(C)c1ccc2c(c1)OCCN2C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000072303726 558756513 /nfs/dbraw/zinc/75/65/13/558756513.db2.gz WNOZVTGKBKLBIG-AWEZNQCLSA-N 0 0 420.491 0.644 50 10 HCCARN CC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CC[NH+](C)CC3)cc2)s1 ZINC000072446769 558982465 /nfs/dbraw/zinc/98/24/65/558982465.db2.gz XYVHEMBMGFUHKV-UHFFFAOYSA-N 0 0 410.525 0.727 50 10 HCCARN O=C(c1ccco1)N1CCN(C=C2C(=O)NC(=S)N(Cc3ccco3)C2=O)CC1 ZINC000096252964 568711800 /nfs/dbraw/zinc/71/18/00/568711800.db2.gz ZAHNUPHJOFRXHK-WYMLVPIESA-N 0 0 414.443 0.958 50 10 HCCARN COC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](C(=O)OC)N(c2ccc(OC)cc2)[C@@H]1C(=O)OC ZINC000096576548 568761299 /nfs/dbraw/zinc/76/12/99/568761299.db2.gz STWLDDHSRULJQM-PYHGIMPFSA-N 0 0 409.391 0.177 50 10 HCCARN COC(=O)[C@H]1[C@H](C(=O)OC)N(c2ccc(OC)cc2)[C@@H](C(=O)OC)[C@H]1C(=O)OC ZINC000096576549 568761444 /nfs/dbraw/zinc/76/14/44/568761444.db2.gz STWLDDHSRULJQM-LXTVHRRPSA-N 0 0 409.391 0.177 50 10 HCCARN COc1c2c(cc3c1[C@H](CNC=C1C(=O)NC(=S)N(C)C1=O)N(C)CC3)OCO2 ZINC000100757733 559264090 /nfs/dbraw/zinc/26/40/90/559264090.db2.gz DVAHYNACRKHJMN-VNKGSWCUSA-N 0 0 418.475 0.300 50 10 biogenic HCCARN COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNCCC[NH+](C)C)C2=O)cc1OC ZINC000100929844 560763238 /nfs/dbraw/zinc/76/32/38/560763238.db2.gz FFGIRUSSEVGZKZ-FYWRMAATSA-N 0 0 404.467 0.750 50 10 HCCARN COC(=O)[C@H]1[C@H](C(=O)OC)N(c2ccc(OC)cc2)[C@H](C(=O)OC)[C@H]1C(=O)OC ZINC000169615910 569104272 /nfs/dbraw/zinc/10/42/72/569104272.db2.gz STWLDDHSRULJQM-NMWPEEMBSA-N 0 0 409.391 0.177 50 10 HCCARN COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H](C(=O)OC)N(c2ccc(OC)cc2)[C@@H]1C(=O)OC ZINC000169615911 569104408 /nfs/dbraw/zinc/10/44/08/569104408.db2.gz STWLDDHSRULJQM-XGUBFFRZSA-N 0 0 409.391 0.177 50 10 HCCARN COc1ccc(N2CCN(C(=O)CN3C(=O)NC4(CCOCC4)C3=O)CC2)cc1 ZINC000169773477 569172671 /nfs/dbraw/zinc/17/26/71/569172671.db2.gz JXBPMHPMMFORHD-UHFFFAOYSA-N 0 0 402.451 0.445 50 10 HCCARN O=C([O-])[C@@H]1[NH2+][C@H](c2ccc(O)c(O)c2O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000226985442 569039945 /nfs/dbraw/zinc/03/99/45/569039945.db2.gz VTCLDMOPQONSTF-AAVRWANBSA-N 0 0 402.334 0.846 50 10 HCCARN O=C([O-])[C@@H]1[NH2+][C@H](c2ccc(O)c(O)c2O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000230198711 568854468 /nfs/dbraw/zinc/85/44/68/568854468.db2.gz VTCLDMOPQONSTF-IGQOVBAYSA-N 0 0 402.334 0.846 50 10 HCCARN O=C([O-])[C@@H]1[NH2+][C@H](c2ccc(O)c(O)c2O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000247435739 569057538 /nfs/dbraw/zinc/05/75/38/569057538.db2.gz VTCLDMOPQONSTF-REWJHTLYSA-N 0 0 402.334 0.846 50 10 HCCARN O=C([O-])[C@@H]1[NH2+][C@H](c2ccc(O)c(O)c2O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000247435749 526293011 /nfs/dbraw/zinc/29/30/11/526293011.db2.gz VTCLDMOPQONSTF-XJFOESAGSA-N 0 0 402.334 0.846 50 10 HCCARN CN1CCc2cc([C@H](CNC(=O)C(=O)NC[C@H]3CCCO3)N3CCOCC3)ccc21 ZINC000252427605 523998173 /nfs/dbraw/zinc/99/81/73/523998173.db2.gz SRATWNNQPJACCB-QUCCMNQESA-N 0 0 416.522 0.464 50 10 HCCARN CN1CCc2cc([C@@H](CNC(=O)C(=O)NC[C@H]3CCCO3)N3CCOCC3)ccc21 ZINC000252427606 523998358 /nfs/dbraw/zinc/99/83/58/523998358.db2.gz SRATWNNQPJACCB-UYAOXDASSA-N 0 0 416.522 0.464 50 10 HCCARN CCn1c(=O)c(=C2Sc3ccc(OC)cc3N2C)sc1=C1C(=O)NN=C1C ZINC000252598984 569296639 /nfs/dbraw/zinc/29/66/39/569296639.db2.gz DGCUNBBYIJKSIR-UHFFFAOYSA-N 0 0 402.501 0.903 50 10 HCCARN Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(CN2CCOCC2)c1O ZINC000334160542 558979988 /nfs/dbraw/zinc/97/99/88/558979988.db2.gz HCIGZZMHWVHNKW-UHFFFAOYSA-N 0 0 407.511 0.594 50 10 HCCARN