Search is not available for this dataset
SMILES
stringlengths 42
229
| ROWNUM
int64 1
2.44M
| id
stringlengths 12
12
| inchikey
stringlengths 27
27
| smiles
stringlengths 42
229
| scaffold
stringlengths 16
157
| mwt
float64 322
1.49k
| clogp
float64 -1.47
17
| tpsa
float64 32.3
357
| is_train
bool 2
classes | is_test
bool 2
classes | is_validation
bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|---|
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1C | 7 | SCB-35668107 | VJWLXHGDAUUFLV-IFCRBQRSSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cnc(OC)c(C)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccsc1 | 680.203094 | 5.30186 | 127.37 | false | true | false |
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5c(c4)OCO5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C | 16 | SCB-32909894 | KNGFZDNBJKBTJM-ATHJZCLJSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3ccc4c(c3)OCO4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1ccsc1 | 679.171459 | 5.31854 | 123.71 | false | true | false |
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4cnn(C(C)(C)C)c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C | 24 | SCB-16590412 | SGENRQKNWAAVNP-KTOPPTEMSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cnn(C(C)(C)C)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cn[nH]c3)cc2O1)c1ccsc1 | 681.234728 | 5.54134 | 123.07 | false | true | false |
CCOc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)[C@H](C)Oc1cccc(C#N)c1)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O | 30 | SCB-62389180 | RZVLNVDIZKMLOH-ZVRVOMOASA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@H](C)Oc2cccc(C#N)c2)Oc2cc(-c3cccnc3OCC)ccc2S1(=O)=O | O=C(COc1ccccc1)NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1 | 681.275809 | 4.07718 | 160.39 | false | true | false |
C[C@H](Oc1cccc(C#N)c1)C(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C | 37 | SCB-62501607 | NHGSXMJCIOZULG-KRQRAZMHSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@H](C)Oc2cccc(C#N)c2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O | O=C(COc1ccccc1)NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1 | 638.244843 | 3.07348 | 164.05 | false | true | false |
C[C@H](Oc1cccc(C#N)c1)C(=O)N(C)C[C@@H]1Oc2cc(-c3cnc(N(C)C)c(Cl)c3)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C | 38 | SCB-67890047 | FPZKACXRXIAUMN-LATHJQSWSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@H](C)Oc2cccc(C#N)c2)Oc2cc(-c3cnc(N(C)C)c(Cl)c3)ccc2S1(=O)=O | O=C(COc1ccccc1)NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1 | 714.252821 | 4.39788 | 154.4 | false | true | false |
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C | 41 | SCB-10897574 | CBBZHSKPIBXVNN-ZSXUVKRYSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(Br)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccccc2O1)c1coc(C2CC2)n1 | 614.133557 | 3.52742 | 131.28 | false | true | false |
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3ccc4ccccc4c3)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C | 45 | SCB-24469179 | RODBAYBQFMAJOC-UCJOTKOBSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc4ccccc4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1coc(C2CC2)n1 | 662.269995 | 5.58512 | 131.28 | false | true | false |
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C | 48 | SCB-23603736 | GOWKHZWDJZKCGQ-UTEYOOKCSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1coc(C2CC2)n1 | 692.22533 | 4.75342 | 149.74 | false | true | false |
C[C@@H]1Cc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)c3ccnc(-c5ncc[nH]5)c3)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)ccc2O1 | 67 | SCB-39880964 | VHINFQAMUUNTHC-UYYWRMMMSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3ccc4c(c3)C[C@@H](C)O4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCO4)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 690.276143 | 4.3666 | 156.05 | false | true | false |
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4cnc(N)nc4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C | 85 | SCB-79149613 | GAWLZDQSZYGZHH-XBRKBUGBSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cnc(N)nc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccsc1 | 652.183027 | 3.96204 | 157.05 | false | true | false |
COc1cccc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)c3c(Cl)sc(C)c3C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)oc12 | 87 | SCB-48238375 | RYZLUWPESBLNGL-PPAYPMIZSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cc4cccc(OC)c4o3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1ccsc1 | 705.187109 | 6.34464 | 127.62 | false | true | false |
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1 | 92 | SCB-37583252 | BHQNFTFJTMFCFU-MHBJRQOHSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3ccc(OC)nc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccsc1 | 666.187443 | 4.99344 | 127.37 | false | true | false |
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5ccc(O)cc5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C | 97 | SCB-10618928 | BDBANPOPEAJGIL-BWFVCJISSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3ccc4ccc(O)cc4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1ccsc1 | 701.192194 | 6.44864 | 125.48 | false | true | false |
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1 | 101 | SCB-24122452 | WIRLLMCFYOIJMB-RGUQKJACSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cnc(OC)nc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccsc1 | 667.182692 | 4.38844 | 140.26 | false | true | false |
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4cc5ccccc5o4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C | 107 | SCB-44094427 | JUGRDUINQLIEKW-PPAYPMIZSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cc4ccccc4o3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1ccsc1 | 675.176544 | 6.33604 | 118.39 | false | true | false |
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4cn(C)nc4C(C)C)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C | 112 | SCB-96989473 | WRHRBOQZGLSRRK-FLSZWWHYSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cn(C)nc3C(C)C)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cn[nH]c3)cc2O1)c1ccsc1 | 681.234728 | 5.44674 | 123.07 | false | true | false |
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2nc(C4CC4)oc2C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1Cl | 121 | SCB-14481477 | RREIHDNZFYLEQZ-OFRHROFRSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cnc(OC)c(Cl)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1coc(C2CC2)n1 | 677.221186 | 4.48892 | 153.4 | false | true | false |
COc1ncc(Cl)cc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1nc(C3CC3)oc1C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O | 137 | SCB-45269419 | MEPBWVWYTMDIBF-OFRHROFRSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cc(Cl)cnc3OC)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1coc(C2CC2)n1 | 677.221186 | 4.48892 | 153.4 | false | true | false |
CCN(CC)c1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccnc(-c4ncc[nH]4)c2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1 | 145 | SCB-10602878 | QCTYBYSBBRDXBT-KAYAYVMVSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cnc(N(CC)CC)nc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 707.313925 | 3.6794 | 175.84 | false | true | false |
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccnc(-c4ncc[nH]4)c2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1C | 162 | SCB-62275433 | UGEQQRYZCJWGFU-PCUVQTBNSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cnc(OC)c(C)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 679.271392 | 3.75522 | 168.94 | false | true | false |
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5c(c4)CC(C)(C)O5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C | 173 | SCB-49255479 | CNBRQAZBTJYJAR-YISQGDGHSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3ccc4c(c3)CC(C)(C)O4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCO4)cc2O1)c1ccsc1 | 705.223495 | 6.30334 | 114.48 | false | true | false |
COc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1c(Cl)sc(C)c1C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O | 177 | SCB-35068309 | CYLGGYVEFYDXTH-MHBJRQOHSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cccnc3OC)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccsc1 | 666.187443 | 4.99344 | 127.37 | false | true | false |
CCOc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1c(Cl)sc(C)c1C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O | 182 | SCB-16893623 | QVUUHKKWEFTGBV-IFCRBQRSSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cccnc3OCC)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccsc1 | 680.203094 | 5.38354 | 127.37 | false | true | false |
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4cncnc4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C | 188 | SCB-23946083 | PPSGBBWEBLDLLP-RGUQKJACSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cncnc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccsc1 | 637.172128 | 4.37984 | 131.03 | false | true | false |
Cc1sc(Cl)c(C(=O)N(C)C[C@@H]2Oc3cc(-c4cnc(N(C)C)c(Cl)c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c1C | 189 | SCB-20349417 | VOUBHDKHOAAWRL-CDJSKCLZSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2c(Cl)sc(C)c2C)Oc2cc(-c3cnc(N(C)C)c(Cl)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccsc1 | 713.180106 | 5.70424 | 121.38 | false | true | false |
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5ccc6ccccc6c5)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12 | 195 | SCB-11470973 | PTWRHFDRCJFNNE-KHLFJZJQSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc4ccccc4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1cn2ccccc2n1 | 671.270329 | 5.36742 | 122.55 | false | true | false |
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(F)nc3)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C | 207 | SCB-78529376 | NXXBUUAPYHFSCT-BHAUDNIFSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc(F)nc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1coc(C2CC2)n1 | 631.240172 | 3.96602 | 144.17 | false | true | false |
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C | 213 | SCB-10897574 | CBBZHSKPIBXVNN-ZSXUVKRYSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(Br)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccccc2O1)c1coc(C2CC2)n1 | 614.133557 | 3.52742 | 131.28 | false | true | false |
COc1ccc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)c3nc(C5CC5)oc3C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)ccc2c1 | 217 | SCB-14389374 | HYOHBJGFZDYRMD-WSYGLWAPSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc4cc(OC)ccc4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1coc(C2CC2)n1 | 692.28056 | 5.59372 | 140.51 | false | true | false |
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1 | 228 | SCB-89673146 | XUYCZPJMIDRXCZ-QDKNSIIBSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3ccc4c(c3)OCO4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 678.239757 | 3.7719 | 165.28 | false | true | false |
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cnn(C(C)(C)C)c3)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1 | 236 | SCB-69815958 | ZUPFTUGZAWDJAU-PAFKHUKESA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cnn(C(C)(C)C)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cn[nH]c3)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 680.303026 | 3.9947 | 164.64 | false | true | false |
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cnc(N)nc3)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1 | 241 | SCB-85427375 | GGGRJWBZBITJJJ-YXUSKMJXSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cnc(N)nc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 651.251325 | 2.4154 | 198.62 | false | true | false |
COc1cccc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)c3ccnc(-c5ncc[nH]5)c3)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)oc12 | 243 | SCB-72288204 | ZYUCMNMOHVDIRV-MMCYDQBESA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cc4cccc(OC)c4o3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 704.255407 | 4.798 | 169.19 | false | true | false |
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3ccc4ccc(O)cc4c3)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1 | 252 | SCB-44860374 | PFPJPCFNBOEAJX-HOUXCKBDSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3ccc4ccc(O)cc4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 700.260493 | 4.902 | 167.05 | false | true | false |
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5ccc6c(c5)OC(F)(F)O6)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12 | 254 | SCB-82854553 | DGBZFGPUMAEQTJ-CWANXHSBSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1cn2ccccc2n1 | 701.225665 | 4.53572 | 141.01 | false | true | false |
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2cn4c(C)cccc4n2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1Cl | 272 | SCB-47602101 | UYDLELWWQUOYMD-GYOSZSIYSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cnc(OC)c(Cl)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cn2ccccc2n1 | 686.22152 | 4.27122 | 144.67 | false | true | false |
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3ccc4c(c3)C[C@@H](C)O4)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C | 286 | SCB-35770462 | IDALIRZBAPXHOT-RUDXGTEFSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc4c(c3)C[C@@H](C)O4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCO4)cc2O1)c1coc(C2CC2)n1 | 668.28056 | 4.75532 | 140.51 | false | true | false |
CCN(CC)c1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2nc(C4CC4)oc2C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1 | 308 | SCB-47067367 | LRGLKBORDMGTAW-XUWCWRIASA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cnc(N(CC)CC)nc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1coc(C2CC2)n1 | 685.318342 | 4.06812 | 160.3 | false | true | false |
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccnc(-c4ncc[nH]4)c2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1 | 311 | SCB-10620216 | ZIPNOPTZFCMQEA-XPRIDBIQSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cnc(OC)nc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 666.250991 | 2.8418 | 181.83 | false | true | false |
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1 | 318 | SCB-62312990 | DBINBDIGKVLOTQ-MMCYDQBESA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cc4ccccc4o3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 674.244843 | 4.7894 | 159.96 | false | true | false |
CC(C)c1nn(C)cc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccnc(-c3ncc[nH]3)c1)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O | 324 | SCB-75177816 | WFMUVWXPCHOAJT-SLLNFBSNSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cn(C)nc3C(C)C)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cn[nH]c3)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 680.303026 | 3.9001 | 164.64 | false | true | false |
COc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccnc(-c3ncc[nH]3)c1)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O | 333 | SCB-92032372 | TUKDCSINJJAXGG-NTAOGDFUSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cccnc3OC)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 665.255742 | 3.4468 | 168.94 | false | true | false |
COc1ncc(Cl)cc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cn3c(C)cccc3n1)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O | 344 | SCB-85765133 | AWYSUMONHDFOCU-GYOSZSIYSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cc(Cl)cnc3OC)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cn2ccccc2n1 | 686.22152 | 4.27122 | 144.67 | false | true | false |
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5ccc(F)nc5)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12 | 359 | SCB-96992699 | UIVKGBRKWZBYDP-HBFBRORUSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc(F)nc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cn2ccccc2n1 | 640.240506 | 3.74832 | 135.44 | false | true | false |
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2nc(C4CC4)oc2C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1C | 380 | SCB-24722389 | CEJCKLZDRKRVEO-LIASRPJNSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cnc(OC)c(C)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1coc(C2CC2)n1 | 657.275809 | 4.14394 | 153.4 | false | true | false |
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3ccc4c(c3)OCO4)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C | 389 | SCB-38690619 | MJTHXEXSURNVAP-UPHVSBDRSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc4c(c3)OCO4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1coc(C2CC2)n1 | 656.244174 | 4.16062 | 149.74 | false | true | false |
CCOc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccnc(-c3ncc[nH]3)c1)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O | 393 | SCB-14921999 | WPGVPDWWRJMXID-PCUVQTBNSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cccnc3OCC)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 679.271392 | 3.8369 | 168.94 | false | true | false |
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1 | 400 | SCB-11380775 | XBDPOBWSFWXHKA-XPRIDBIQSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 636.240426 | 2.8332 | 172.6 | false | true | false |
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cnc(N(C)C)c(Cl)c3)cc2O[C@H]1CN(C)C(=O)c1ccnc(-c2ncc[nH]2)c1 | 401 | SCB-30510988 | IPQZJIUKDCVPHL-XEVIXLGFSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccnc(-c3ncc[nH]3)c2)Oc2cc(-c3cnc(N(C)C)c(Cl)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccnc(-c2ncc[nH]2)c1 | 712.248404 | 4.1576 | 162.95 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 404 | SCB-10650704 | DOPAUSOVHNYVOP-SANKOKGCSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(Br)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccccc2O1)c1cncnc1 | 638.14479 | 2.49712 | 143.06 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5ccccc5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 408 | SCB-31480878 | FOCPNYMONVKYJB-SGTLKJFTSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4ccccc4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1cncnc1 | 686.281228 | 4.55482 | 143.06 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5c(c4)OC(F)(F)O5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 411 | SCB-37873141 | MCCJNIJMCDLULG-SINVQFLNSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1cncnc1 | 716.236564 | 3.72312 | 161.52 | false | true | false |
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(Br)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12 | 421 | SCB-51893469 | GIGDGORJQDGJRJ-BXVXLYCQSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(Br)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccccc2O1)c1cn2ccccc2n1 | 623.133891 | 3.30972 | 122.55 | false | true | false |
COc1ccc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)c3cn5c(C)cccc5n3)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)ccc2c1 | 425 | SCB-15254464 | HWOYMKVFVQHHRN-FPYCOYKWSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc4cc(OC)ccc4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1cn2ccccc2n1 | 701.280894 | 5.37602 | 131.78 | false | true | false |
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5ccc6c(c5)C[C@@H](C)O6)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12 | 438 | SCB-32779047 | LJNYNXGXCJCFSC-TVVAYFBDSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc4c(c3)C[C@@H](C)O4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCO4)cc2O1)c1cn2ccccc2n1 | 677.280894 | 4.53762 | 131.78 | false | true | false |
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)[C@@H]2CCC(=O)c4cccn42)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1C | 458 | SCB-23530325 | CRYCVFKLPNQJEM-ZPRHOWMZSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3cnc(OC)c(C)c3)ccc2S1(=O)=O | O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cccnc4)cc3O2)n2cccc21 | 669.275809 | 3.67562 | 149.37 | false | true | false |
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O[C@H]1CN(C)C(=O)[C@@H]1CCC(=O)c2cccn21 | 468 | SCB-70074566 | YEXCDTQWBSZOHX-WPNXIBTGSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3ccc4c(c3)OCO4)ccc2S1(=O)=O | O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4ccc5c(c4)OCO5)cc3O2)n2cccc21 | 668.244174 | 3.6923 | 145.71 | false | true | false |
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cnn(C(C)(C)C)c3)cc2O[C@H]1CN(C)C(=O)[C@@H]1CCC(=O)c2cccn21 | 476 | SCB-75098751 | SVBFFDNCMDALIV-WPTVMFMASA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3cnn(C(C)(C)C)c3)ccc2S1(=O)=O | O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cn[nH]c4)cc3O2)n2cccc21 | 670.307443 | 3.9151 | 145.07 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4cnc(OC)c(Cl)c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 484 | SCB-95305029 | DTMZHHRWJYRFEJ-SFNUPWCISA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3cnc(OC)c(Cl)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cncnc1 | 701.232419 | 3.45862 | 165.18 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5c(c4)CCC5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 490 | SCB-16674440 | LKAXYHPLDZUTCP-RKXDKZPCSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4c(c3)CCC4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCC4)cc2O1)c1cncnc1 | 676.296878 | 3.89032 | 143.06 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4cccc5ccoc45)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 494 | SCB-37444551 | ISONVJRBHPASLO-RBAHPIJKSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3cccc4ccoc34)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccc4ccoc34)cc2O1)c1cncnc1 | 676.260493 | 4.14782 | 156.2 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5nc(C)oc5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 497 | SCB-93531735 | ONXJADBSWPAVTL-CNKAIQRXSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4nc(C)oc4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ncoc4c3)cc2O1)c1cncnc1 | 691.271392 | 3.85124 | 169.09 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5[nH]c(C)cc5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 498 | SCB-10086794 | UKXGGWOAXUNGEX-KSGGBINOSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4[nH]c(C)cc4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4[nH]ccc4c3)cc2O1)c1cncnc1 | 689.292127 | 4.19134 | 158.85 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4cc(Cl)cnc4OC)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 500 | SCB-19928527 | ZHJGOSULIWABBT-SFNUPWCISA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3cc(Cl)cnc3OC)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cncnc1 | 701.232419 | 3.45862 | 165.18 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5c(c4)CCCO5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 501 | SCB-93950846 | SICZKIXOHWZUKK-RKXDKZPCSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4c(c3)CCCO4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCCO4)cc2O1)c1cncnc1 | 692.291793 | 3.72662 | 152.29 | false | true | false |
CCN(CC)c1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2cn4c(C)cccc4n2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1 | 515 | SCB-45892329 | NFXZQQZYVJKTDQ-ZIQXMJCOSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cnc(N(CC)CC)nc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1cn2ccccc2n1 | 694.318676 | 3.85042 | 151.57 | false | true | false |
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2cn4c(C)cccc4n2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cc1C | 531 | SCB-54223614 | LSVUYRWYPUBBQC-BTMFEAAPSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cnc(OC)c(C)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cn2ccccc2n1 | 666.276143 | 3.92624 | 144.67 | false | true | false |
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3cc4ccccc4o3)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C | 534 | SCB-38356155 | BQNCFSLCLPWGOB-FKSPUDHCSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cc4ccccc4o3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1coc(C2CC2)n1 | 652.249259 | 5.17812 | 144.42 | false | true | false |
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3cn(C)nc3C(C)C)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C | 540 | SCB-53025003 | DOZIWWSYHSSPAD-VYATWXNGSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cn(C)nc3C(C)C)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cn[nH]c3)cc2O1)c1coc(C2CC2)n1 | 658.307443 | 4.28882 | 149.1 | false | true | false |
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3ccc4c(c3)CC(C)(C)O4)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C | 546 | SCB-35848845 | YDPORFTYGPWDLD-IDDKESBASA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3ccc4c(c3)CC(C)(C)O4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCO4)cc2O1)c1coc(C2CC2)n1 | 682.29621 | 5.14542 | 140.51 | false | true | false |
COc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1nc(C3CC3)oc1C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O | 550 | SCB-10568892 | XZZBFYGKNWZXHS-NBOFGVAXSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cccnc3OC)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1coc(C2CC2)n1 | 643.260158 | 3.83552 | 153.4 | false | true | false |
CCOc1ncccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1nc(C3CC3)oc1C)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S2(=O)=O | 554 | SCB-78135626 | FDCCEIZBRLFYQC-LIASRPJNSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cccnc3OCC)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1coc(C2CC2)n1 | 657.275809 | 4.22562 | 153.4 | false | true | false |
Cc1oc(C2CC2)nc1C(=O)N(C)C[C@@H]1Oc2cc(-c3cncnc3)ccc2S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]1C | 560 | SCB-14274564 | PPWSNQAPQGHZBP-BHAUDNIFSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2nc(C3CC3)oc2C)Oc2cc(-c3cncnc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1coc(C2CC2)n1 | 614.244843 | 3.22192 | 157.06 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5ccc(=O)[nH]c5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 563 | SCB-83747102 | AGYCBTRMTAJOAX-POUHAQFSSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4ccc(=O)[nH]c4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccc(=O)[nH]c4c3)cc2O1)c1cncnc1 | 703.271392 | 3.24312 | 175.92 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccnc(N(C)C)c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 567 | SCB-88915880 | HBBZHLCJPXCQQC-SLLNFBSNSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccnc(N(C)C)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccncc3)cc2O1)c1cncnc1 | 680.303026 | 2.86262 | 159.19 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(Br)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 576 | SCB-10650704 | DOPAUSOVHNYVOP-SANKOKGCSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(Br)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccccc2O1)c1cncnc1 | 638.14479 | 2.49712 | 143.06 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5cc(OC)ccc5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 580 | SCB-10222922 | QVKHRQVEAWOUER-KBDXCLGLSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4cc(OC)ccc4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1cncnc1 | 716.291793 | 4.56342 | 152.29 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccn(CC)n4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 586 | SCB-97696288 | HQCINLJWXBGBLS-XUWCWRIASA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccn(CC)n3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc[nH]n3)cc2O1)c1cncnc1 | 654.287376 | 2.61802 | 160.88 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4cccc(Oc5ccccc5)c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 587 | SCB-10833734 | WSFYQENRDAMSJE-JMFCAKSKSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3cccc(Oc4ccccc4)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccc(Oc4ccccc4)c3)cc2O1)c1cncnc1 | 728.291793 | 5.19392 | 152.29 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4cccc5c4OCC5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 588 | SCB-55417852 | CGWDPMWVEJVMNT-RBAHPIJKSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3cccc4c3OCC4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccc4c3OCC4)cc2O1)c1cncnc1 | 678.276143 | 3.33652 | 152.29 | false | true | false |
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5ccc6c(c5)OCO6)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12 | 596 | SCB-39335941 | QACFIMJSBGPNNM-AVIFCUTLSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc4c(c3)OCO4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)cc2O1)c1cn2ccccc2n1 | 665.244508 | 3.94292 | 141.01 | false | true | false |
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5cnn(C(C)(C)C)c5)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12 | 604 | SCB-78031606 | ANGGLWZGULDTPF-VBMHZFROSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cnn(C(C)(C)C)c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cn[nH]c3)cc2O1)c1cn2ccccc2n1 | 667.307777 | 4.16572 | 140.37 | false | true | false |
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5cnc(N)nc5)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12 | 609 | SCB-10464807 | MPCGDRULENJQGO-MKWSUJGLSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cnc(N)nc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1cn2ccccc2n1 | 638.256076 | 2.58642 | 174.35 | false | true | false |
COc1cccc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)c3cn5c(C)cccc5n3)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)oc12 | 611 | SCB-82949145 | LKRGIQBQPRLTIG-WYFYVQNASA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cc4cccc(OC)c4o3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1cn2ccccc2n1 | 691.260158 | 4.96902 | 144.92 | false | true | false |
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2cn4c(C)cccc4n2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1 | 615 | SCB-23193021 | JUJMDSVCUGZKDE-MOUFJVBNSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc(OC)nc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1cn2ccccc2n1 | 652.260493 | 3.61782 | 144.67 | false | true | false |
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cnc(N)nc3)cc2O[C@H]1CN(C)C(=O)[C@@H]1CCC(=O)c2cccn21 | 621 | SCB-31832351 | LJHICVBIJCNFAC-SRQCYXHUSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3cnc(N)nc3)ccc2S1(=O)=O | O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cncnc4)cc3O2)n2cccc21 | 641.255742 | 2.3358 | 179.05 | false | true | false |
COc1cccc2cc(-c3ccc4c(c3)O[C@@H](CN(C)C(=O)[C@@H]3CCC(=O)c5cccn53)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S4(=O)=O)oc12 | 623 | SCB-48069141 | FUFFYOVBSYSCDW-GJXWGHQISA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3cc4cccc(OC)c4o3)ccc2S1(=O)=O | O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cc5ccccc5o4)cc3O2)n2cccc21 | 694.259824 | 4.7184 | 149.62 | false | true | false |
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)[C@@H]2CCC(=O)c4cccn42)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1 | 628 | SCB-11335142 | BIDUNEIZAOGESJ-PYKQVZHLSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3ccc(OC)nc3)ccc2S1(=O)=O | O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cccnc4)cc3O2)n2cccc21 | 655.260158 | 3.3672 | 149.37 | false | true | false |
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3ccc4ccc(O)cc4c3)cc2O[C@H]1CN(C)C(=O)[C@@H]1CCC(=O)c2cccn21 | 633 | SCB-58160477 | KTVSLOLSZKGOPJ-OIZSQYQNSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3ccc4ccc(O)cc4c3)ccc2S1(=O)=O | O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4ccc5ccccc5c4)cc3O2)n2cccc21 | 690.264909 | 4.8224 | 147.48 | false | true | false |
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)[C@@H]2CCC(=O)c4cccn42)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1 | 636 | SCB-12984964 | CWAMQFNXHIJOMI-JGYQTFDCSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3cnc(OC)nc3)ccc2S1(=O)=O | O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cncnc4)cc3O2)n2cccc21 | 656.255407 | 2.7622 | 162.26 | false | true | false |
C[C@@H]1CN([C@H](C)COC(=O)NC[3H])S(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O[C@H]1CN(C)C(=O)[C@@H]1CCC(=O)c2cccn21 | 642 | SCB-22250306 | GZYFRTNGRGBZGB-GJXWGHQISA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)[C@@H]2CCC(=O)c3cccn32)Oc2cc(-c3cc4ccccc4o3)ccc2S1(=O)=O | O=C1CC[C@@H](C(=O)NC[C@H]2CCNS(=O)(=O)c3ccc(-c4cc5ccccc5o4)cc3O2)n2cccc21 | 664.249259 | 4.7098 | 140.39 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5c(c4)C[C@@H](C)O5)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 649 | SCB-10147618 | CWOWDGCWBBNIKQ-XQXVRGNKSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4c(c3)C[C@@H](C)O4)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4c(c3)CCO4)cc2O1)c1cncnc1 | 692.291793 | 3.72502 | 152.29 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5[nH]c(=O)n(C)c5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 650 | SCB-90216652 | GLCLQWIQOWRNPG-FXKXNEJVSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4[nH]c(=O)n(C)c4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4[nH]c(=O)[nH]c4c3)cc2O1)c1cncnc1 | 706.282291 | 2.58162 | 180.85 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4cccc5c4CNC5=O)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 655 | SCB-38954718 | SIRQTOXHRTZGGV-FXKXNEJVSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3cccc4c3CNC4=O)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cccc4c3CNC4=O)cc2O1)c1cncnc1 | 691.271392 | 2.64502 | 172.16 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(C4=CC[C@H](C(C)(C)C)CC4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 664 | SCB-11114103 | TXNKGDKWGLDUMV-SRLOBFIZSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(C3=CC[C@H](C(C)(C)C)CC3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(C3=CCCCC3)cc2O1)c1cncnc1 | 696.359479 | 4.96422 | 143.06 | false | true | false |
C#CCNc1ncc(C(=O)N(C)C[C@@H]2Oc3cc(-c4ccc5nc(C)ccc5c4)ccc3S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]2C)c(C)n1 | 665 | SCB-11263150 | PZBPMZZFFCWYDQ-GXHDKUBNSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnc(NCC#C)nc2C)Oc2cc(-c3ccc4nc(C)ccc4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ncccc4c3)cc2O1)c1cncnc1 | 701.292127 | 4.25824 | 155.95 | false | true | false |
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5ccc6ccc(O)cc6c5)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12 | 676 | SCB-97508781 | VCORJORYKHVWBX-JWZZHCJBSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3ccc4ccc(O)cc4c3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccc4ccccc4c3)cc2O1)c1cn2ccccc2n1 | 687.265244 | 5.07302 | 142.78 | false | true | false |
COc1ncc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)c2cn4c(C)cccc4n2)[C@H](C)CN([C@H](C)COC(=O)NC[3H])S3(=O)=O)cn1 | 680 | SCB-38164688 | QJKHDXJBOSASIG-HBFBRORUSA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cnc(OC)nc3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)c1cn2ccccc2n1 | 653.255742 | 3.01282 | 157.56 | false | true | false |
Cc1cccc2nc(C(=O)N(C)C[C@@H]3Oc4cc(-c5cc6ccccc6o5)ccc4S(=O)(=O)N([C@H](C)COC(=O)NC[3H])C[C@H]3C)cn12 | 687 | SCB-81776572 | PMFBVNRTTCCHQO-WYFYVQNASA-N | [3H]CNC(=O)OC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cn3c(C)cccc3n2)Oc2cc(-c3cc4ccccc4o3)ccc2S1(=O)=O | O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2O1)c1cn2ccccc2n1 | 661.249594 | 4.96042 | 135.69 | false | true | false |