smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@H](O)CNC(=O)c1[nH]nc2c1CCCC2 ZINC000159750869 539114666 /nfs/dbraw/zinc/11/46/66/539114666.db2.gz MRDYYYVFAVCCMG-LLVKDONJSA-N 0 1 251.330 1.035 20 70 CDIDMN Cc1ccc(CN(C)C[C@@H](O)COCCOC(C)C)nc1 ZINC000160034515 362009467 /nfs/dbraw/zinc/00/94/67/362009467.db2.gz VJWLHTPDOWJLRD-MRXNPFEDSA-N 0 1 296.411 1.624 20 70 CDIDMN CC(C)(C)[C@H](NCc1cnc2ccccn12)C(N)=O ZINC000160161822 362042497 /nfs/dbraw/zinc/04/24/97/362042497.db2.gz OACAXHOHNCEBBX-GFCCVEGCSA-N 0 1 260.341 1.324 20 70 CDIDMN O=C(NCCc1cccc2cccnc21)c1ncn[nH]1 ZINC000159516154 362332128 /nfs/dbraw/zinc/33/21/28/362332128.db2.gz IZXYJEWNFJZRAQ-UHFFFAOYSA-N 0 1 267.292 1.325 20 70 CDIDMN O=C(NCCc1cccc2cccnc21)c1nc[nH]n1 ZINC000159516154 362332132 /nfs/dbraw/zinc/33/21/32/362332132.db2.gz IZXYJEWNFJZRAQ-UHFFFAOYSA-N 0 1 267.292 1.325 20 70 CDIDMN COC[C@H](N)C(=O)NCc1ccc(OC(F)(F)F)cc1 ZINC000159427332 362321484 /nfs/dbraw/zinc/32/14/84/362321484.db2.gz HOQSCKSFDIRVQH-JTQLQIEISA-N 0 1 292.257 1.175 20 70 CDIDMN CN(C)CC(=O)N[C@H]1CCO[C@H](c2ccccc2)C1 ZINC000159434788 188426019 /nfs/dbraw/zinc/42/60/19/188426019.db2.gz XFNLMUNMJGWMGW-KBPBESRZSA-N 0 1 262.353 1.585 20 70 CDIDMN O=C(c1cc(F)cc(C(F)(F)F)c1)N1CCNCC1 ZINC000159456645 188426680 /nfs/dbraw/zinc/42/66/80/188426680.db2.gz DZRDCLBZLXAAGO-UHFFFAOYSA-N 0 1 276.233 1.890 20 70 CDIDMN CC[C@H](C(=O)Nc1ccc(OC)cc1)N(C)C[C@@H](C)O ZINC000159501900 361728779 /nfs/dbraw/zinc/72/87/79/361728779.db2.gz GVGOXXKNWQEANH-BXUZGUMPSA-N 0 1 280.368 1.725 20 70 CDIDMN CCN(Cc1ccccc1)C(=O)[C@@H](C)[N@@H+](C)C[C@@H](C)O ZINC000159419882 364203427 /nfs/dbraw/zinc/20/34/27/364203427.db2.gz SRRIBIYANVNDCI-ZIAGYGMSSA-N 0 1 278.396 1.736 20 70 CDIDMN CCN(Cc1ccccc1)C(=O)[C@@H](C)N(C)C[C@@H](C)O ZINC000159419882 364203431 /nfs/dbraw/zinc/20/34/31/364203431.db2.gz SRRIBIYANVNDCI-ZIAGYGMSSA-N 0 1 278.396 1.736 20 70 CDIDMN CCCOc1cccc(CCNC(=O)CN(C)C)c1 ZINC000159718028 364256332 /nfs/dbraw/zinc/25/63/32/364256332.db2.gz ZOMRMELWIAUGIF-UHFFFAOYSA-N 0 1 264.369 1.696 20 70 CDIDMN Cc1cc(C[C@@H](C)NC(=O)C2(O)CCCC2)n[nH]1 ZINC000161064930 364442593 /nfs/dbraw/zinc/44/25/93/364442593.db2.gz RKWVUBDPTMQKHS-SECBINFHSA-N 0 1 251.330 1.070 20 70 CDIDMN C[C@H]1[C@H](C)S(=O)(=O)CCN1CCCN1CCCCC1 ZINC000161166462 390953820 /nfs/dbraw/zinc/95/38/20/390953820.db2.gz SQJSRLQTMMWHGZ-KBPBESRZSA-N 0 1 288.457 1.370 20 70 CDIDMN Cc1ccc(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)c(C)n1 ZINC000160588803 278789583 /nfs/dbraw/zinc/78/95/83/278789583.db2.gz VXSNKQCKSXHNQF-BETUJISGSA-N 0 1 259.353 1.665 20 70 CDIDMN CCOC(=O)C[C@H](C)NC(=O)c1n[nH]c2ccccc21 ZINC000160589330 520882261 /nfs/dbraw/zinc/88/22/61/520882261.db2.gz MDYNJOOPWLRJJX-VIFPVBQESA-N 0 1 275.308 1.634 20 70 CDIDMN CCN(CC)C(=O)c1ccc(NC(=O)[C@@H](N)COC)cc1 ZINC000159438988 362322260 /nfs/dbraw/zinc/32/22/60/362322260.db2.gz KXQAMMOXBNDHJH-ZDUSSCGKSA-N 0 1 293.367 1.081 20 70 CDIDMN CCc1nc(CN2CCC[C@H](C(C)(C)C(=O)OC)C2)n[nH]1 ZINC000160242772 345748426 /nfs/dbraw/zinc/74/84/26/345748426.db2.gz SUXWIXASCXMASE-NSHDSACASA-N 0 1 294.399 1.778 20 70 CDIDMN Cc1cccc([C@H]2CCCN2CCN2C(=O)CNC2=O)n1 ZINC000159724600 363233146 /nfs/dbraw/zinc/23/31/46/363233146.db2.gz DCKPJDDUJNSHSD-CYBMUJFWSA-N 0 1 288.351 1.079 20 70 CDIDMN O=C(N[C@@H](Cc1ccccc1)C1CC1)[C@@H]1CNCCO1 ZINC000159825144 188443059 /nfs/dbraw/zinc/44/30/59/188443059.db2.gz RIWCFBDWBIQQSJ-GJZGRUSLSA-N 0 1 274.364 1.112 20 70 CDIDMN Cc1ccc(F)c(N2CCC[C@@H](N(C)C[C@@H](C)O)C2=O)c1 ZINC000159370635 361672521 /nfs/dbraw/zinc/67/25/21/361672521.db2.gz NIMSPGIIUAXEEQ-TZMCWYRMSA-N 0 1 294.370 1.942 20 70 CDIDMN CCOc1ccccc1NC(=O)[C@H](C)N(C)C[C@@H](C)O ZINC000159427348 364204102 /nfs/dbraw/zinc/20/41/02/364204102.db2.gz XMYUVJJVABKBIQ-NEPJUHHUSA-N 0 1 280.368 1.725 20 70 CDIDMN C[C@@H](O)CN(C)[C@@H](C)C(=O)Nc1cccc2ncccc21 ZINC000159450067 364207563 /nfs/dbraw/zinc/20/75/63/364207563.db2.gz AJPQLUBWPUWTEZ-NEPJUHHUSA-N 0 1 287.363 1.874 20 70 CDIDMN O=C(NCc1nc2ccc(F)cc2[nH]1)[C@@H]1CCCCO1 ZINC000159817603 364270405 /nfs/dbraw/zinc/27/04/05/364270405.db2.gz XFOIAYHUDAWCCT-LBPRGKRZSA-N 0 1 277.299 1.887 20 70 CDIDMN c1nc2c(ncnc2N[C@H]2CCO[C@@H](C3CC3)C2)[nH]1 ZINC000160453145 364355933 /nfs/dbraw/zinc/35/59/33/364355933.db2.gz JQZJUVKQTXPXRF-VHSXEESVSA-N 0 1 259.313 1.722 20 70 CDIDMN C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCC[C@@H](CO)C1 ZINC000217615509 140165588 /nfs/dbraw/zinc/16/55/88/140165588.db2.gz ZOTVFEXBBIXCOX-MGPQQGTHSA-N 0 1 268.401 1.480 20 70 CDIDMN Cc1cc(NC(=O)CN2CC[C@@H]3CCCC[C@@H]32)n(C)n1 ZINC000160541055 525143353 /nfs/dbraw/zinc/14/33/53/525143353.db2.gz RSPPGRJWDPLSCW-STQMWFEESA-N 0 1 276.384 1.932 20 70 CDIDMN O=C1[C@H]([N@@H+]2CC[C@]3(O)CCCC[C@H]3C2)CCN1C1CC1 ZINC000160488247 362432565 /nfs/dbraw/zinc/43/25/65/362432565.db2.gz PNHNFQFPSLANOW-JGGQBBKZSA-N 0 1 278.396 1.377 20 70 CDIDMN O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCNCC1 ZINC000217692118 344852488 /nfs/dbraw/zinc/85/24/88/344852488.db2.gz JZQBSVUXSWZOMZ-LBPRGKRZSA-N 0 1 266.728 1.075 20 70 CDIDMN Cc1nccc(NC(=O)N2CC(N(C)C)C2)c1Cl ZINC000159863765 538845990 /nfs/dbraw/zinc/84/59/90/538845990.db2.gz NTDDBONDBGFQNT-UHFFFAOYSA-N 0 1 268.748 1.821 20 70 CDIDMN C[C@@H](O)CN(C)[C@H](C)C(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000159496249 358743072 /nfs/dbraw/zinc/74/30/72/358743072.db2.gz DRUYEGARFZXZJE-YVECIDJPSA-N 0 1 256.390 1.192 20 70 CDIDMN C[C@H](O)CN(C)[C@@H](C)C(=O)NCc1ccccc1 ZINC000159470733 361707789 /nfs/dbraw/zinc/70/77/89/361707789.db2.gz FIADETZQZGOVNW-RYUDHWBXSA-N 0 1 250.342 1.004 20 70 CDIDMN CC(C)(C)c1nc(CC(=O)N2CCNCC2)cs1 ZINC000159450862 364207976 /nfs/dbraw/zinc/20/79/76/364207976.db2.gz QGPQWQMXLKJMNB-UHFFFAOYSA-N 0 1 267.398 1.415 20 70 CDIDMN Cc1ncsc1CN1CCC(CC(N)=O)CC1 ZINC000159831033 364272185 /nfs/dbraw/zinc/27/21/85/364272185.db2.gz WGLVMBWCWGNUPU-UHFFFAOYSA-N 0 1 253.371 1.539 20 70 CDIDMN Cc1nc2c(s1)[C@H](NCC(=O)NC(C)C)CCC2 ZINC000160981070 364435097 /nfs/dbraw/zinc/43/50/97/364435097.db2.gz HAUKKMQRXRDIBS-SNVBAGLBSA-N 0 1 267.398 1.943 20 70 CDIDMN Cc1nc2c(s1)[C@@H](NCC(=O)NC(C)C)CCC2 ZINC000160981203 364435472 /nfs/dbraw/zinc/43/54/72/364435472.db2.gz HAUKKMQRXRDIBS-JTQLQIEISA-N 0 1 267.398 1.943 20 70 CDIDMN CC[C@H](C(=O)Nc1ccc(-n2ccnn2)cc1)N(C)C ZINC000161119879 364451122 /nfs/dbraw/zinc/45/11/22/364451122.db2.gz NYGMMYXNVHERRF-CYBMUJFWSA-N 0 1 273.340 1.546 20 70 CDIDMN CN1CCN(CCN2CCCC2=O)[C@H](c2ccccc2)C1 ZINC000161332461 364478722 /nfs/dbraw/zinc/47/87/22/364478722.db2.gz YEBPDJLUXLVYAJ-INIZCTEOSA-N 0 1 287.407 1.598 20 70 CDIDMN Cc1ccc(-c2n[nH]c(NC(=O)c3ccnn3C)n2)o1 ZINC000160246091 390945768 /nfs/dbraw/zinc/94/57/68/390945768.db2.gz LZCYSYNIQDDOHO-UHFFFAOYSA-N 0 1 272.268 1.359 20 70 CDIDMN C[C@@H]1[C@H](C)S(=O)(=O)CCN1CCCN1CCCCC1 ZINC000161166328 390953830 /nfs/dbraw/zinc/95/38/30/390953830.db2.gz SQJSRLQTMMWHGZ-KGLIPLIRSA-N 0 1 288.457 1.370 20 70 CDIDMN C[C@@H](O)CN(C)[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C ZINC000159390581 274266527 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/nfs/dbraw/zinc/10/03/38/524100338.db2.gz YRIQEOSKNSCDLR-ZETCQYMHSA-N 0 1 272.146 1.068 20 70 CDIDMN CCc1nc(CNC(C)(C)C(=O)NCC2CCCC2)n[nH]1 ZINC000160206780 362055062 /nfs/dbraw/zinc/05/50/62/362055062.db2.gz OVLYYMNYAZZCBC-UHFFFAOYSA-N 0 1 293.415 1.542 20 70 CDIDMN C[C@H]1CNCCN1C(=O)CCc1ccc(F)cc1F ZINC000217217186 342439440 /nfs/dbraw/zinc/43/94/40/342439440.db2.gz IBAWIOYWJOMQBM-JTQLQIEISA-N 0 1 268.307 1.718 20 70 CDIDMN C[C@@H]1CN(CCCNC(=O)c2cccc(F)n2)C[C@H](C)O1 ZINC000159538664 188431186 /nfs/dbraw/zinc/43/11/86/188431186.db2.gz ICQGOBOPMCOTFE-TXEJJXNPSA-N 0 1 295.358 1.450 20 70 CDIDMN COCC[N@@H+](C)CCNC(=O)C1CCC(C)(C)CC1 ZINC000159848389 363377433 /nfs/dbraw/zinc/37/74/33/363377433.db2.gz UVPNPNNJOVEZOG-UHFFFAOYSA-N 0 1 270.417 1.897 20 70 CDIDMN CC[C@H](OC1CCCCC1)C(=O)N1CCNCC1 ZINC000159408476 361689642 /nfs/dbraw/zinc/68/96/42/361689642.db2.gz NDEDQRSWTKMBCM-ZDUSSCGKSA-N 0 1 254.374 1.546 20 70 CDIDMN C[C@@H](O)CN(C)[C@@H](C)C(=O)NCCc1cccs1 ZINC000159526244 364228824 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