559 |
x0540 |
x1249 |
|
|
x0540x1249 |
N#Cc1ccc(CNC(=O)N2CC[O+]=C(NC3CCCCC3)NC2Cc2ccncc2)cc1 |
|
-6.391207 |
0.435665 |
33.0 |
0.448430 |
861 |
x1093 |
x0354 |
|
|
x1093x0354 |
Cc1ccc(OCC(=O)N2CC3CN(C(=O)Cc4c[nH]c5ncccc45)CC(C2)N3C)cc1 |
|
-6.009302 |
0.483951 |
33.0 |
0.896861 |
370 |
x0395 |
x0434 |
|
|
x0395x0434 |
Cc1nnc(N(C(=O)Nc2cccnc2)c2cccc(F)c2)s1 |
|
-10.942783 |
0.486897 |
23.0 |
1.345291 |
503 |
x0434 |
x0395 |
|
|
x0434x0395 |
Cc1nnc(N(C(=O)Nc2cccnc2)c2cccc(F)c2)s1 |
|
-10.839494 |
0.496798 |
23.0 |
1.793722 |
459 |
x0426 |
x0397 |
|
|
x0426x0397 |
CN(Cc1cc(CCNC(=O)c2ccccc2F)ccn1)C(=O)NC1CC1 |
|
-9.149979 |
0.533572 |
27.0 |
2.242152 |
288 |
x0354 |
x1093 |
|
|
x0354x1093 |
Cc1ccc(OCC(=O)N2CC3CN(C(=O)Cc4c[nH]c5ncccc45)CC(C2)N3C)cc1 |
|
-5.538571 |
0.485133 |
33.0 |
2.690583 |
1473 |
x0194 |
x1235 |
|
|
x0194x1235 |
CC(=O)Nc1ccc(Oc2nccc(Nc3sc(C)nc3-c3ccccc3)n2)cc1 |
|
-7.551041 |
0.592948 |
30.0 |
3.139013 |
730 |
x0967 |
x0426 |
|
|
x0967x0426 |
CC(=O)N[C@@H](Cc1ccc(O)cc1CCNC(=O)c1ccccc1F)C(=O)NCC#CBr |
|
-5.062379 |
0.469757 |
32.0 |
3.587444 |
506 |
x0434 |
x0540 |
|
|
x0434x0540 |
O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1 |
|
-7.286782 |
0.535693 |
28.0 |
4.035874 |
551 |
x0540 |
x0434 |
|
|
x0540x0434 |
O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1 |
|
-7.036684 |
0.535611 |
28.0 |
4.484305 |
414 |
x0397 |
x0426 |
|
|
x0397x0426 |
CN(Cc1cc(CCNC(=O)c2ccccc2F)ccn1)C(=O)NC1CC1 |
|
-7.688156 |
0.565599 |
27.0 |
4.932735 |
460 |
x0426 |
x0434 |
|
|
x0426x0434 |
O=C(Nc1ccccc1)NC12CC(CCNC(=O)c3ccccc3F)CCN1C2 |
|
-7.056154 |
0.607083 |
29.0 |
5.381166 |
858 |
x1093 |
x0161 |
|
|
x1093x0161 |
CC[N+]1([O-])CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21 |
|
-7.736060 |
0.641519 |
28.0 |
5.829596 |
465 |
x0426 |
x0967 |
|
|
x0426x0967 |
CC(=O)N[C@@H](Cc1ccc(O)cc1CCNC(=O)c1ccccc1F)C(=O)NCC#CBr |
|
-3.954675 |
0.466217 |
32.0 |
6.278027 |
361 |
x0395 |
x0104 |
|
|
x0395x0104 |
CC(=O)NCCc1c[nH]c2c(Cc3nnc(C)s3)cc(F)cc12 |
|
-8.990495 |
0.525973 |
23.0 |
6.726457 |
52 |
x0104 |
x0395 |
|
|
x0104x0395 |
CC(=O)NCCc1c[nH]c2c(Cc3nnc(C)s3)cc(F)cc12 |
|
-8.828882 |
0.523393 |
23.0 |
7.174888 |
870 |
x1093 |
x0946 |
|
|
x1093x0946 |
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21 |
|
-7.536569 |
0.600988 |
27.0 |
7.623318 |
55 |
x0104 |
x0434 |
|
|
x0104x0434 |
CC(=O)NCCc1c[nH]c2c(NC(=O)Nc3cccnc3)cc(F)cc12 |
|
-8.531796 |
0.669106 |
26.0 |
8.071749 |
591 |
x0678 |
x0354 |
|
|
x0678x0354 |
Cc1ccc(OCC(=O)N2CC3C(CC(=O)Nc4cccnc4)C(C2)N3C)cc1 |
|
-6.892850 |
0.664658 |
29.0 |
8.520179 |
282 |
x0354 |
x0678 |
|
|
x0354x0678 |
Cc1ccc(OCC(=O)N2CC3C(CC(=O)Nc4cccnc4)C(C2)N3C)cc1 |
|
-6.736048 |
0.665740 |
29.0 |
8.968610 |
153 |
x0161 |
x1093 |
|
|
x0161x1093 |
CC[N+]1([O-])CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21 |
|
-7.236816 |
0.670255 |
28.0 |
9.417040 |
505 |
x0434 |
x0426 |
|
|
x0434x0426 |
O=C(Nc1ccccc1)NC12CC(CCNC(=O)c3ccccc3F)CCN1C2 |
|
-5.945758 |
0.607859 |
29.0 |
9.865471 |
90 |
x0107 |
x0072 |
|
|
x0107x0072 |
Cc1ccncc1NC(=O)C1(CCNS(C)(=O)=O)CCCCC1 |
|
-7.943339 |
0.523881 |
23.0 |
10.313901 |
10 |
x0072 |
x0434 |
|
|
x0072x0434 |
CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1 |
|
-9.590117 |
0.639395 |
22.0 |
10.762332 |
1 |
x0072 |
x0107 |
|
|
x0072x0107 |
Cc1ccncc1NC(=O)C1(CCNS(C)(=O)=O)CCCCC1 |
|
-7.956850 |
0.526784 |
23.0 |
11.210762 |
96 |
x0107 |
x0387 |
|
|
x0107x0387 |
Cc1ccncc1NC(=O)C1(CN2CCC(O)CC2)CCSC1 |
|
-8.525427 |
0.586604 |
23.0 |
11.659193 |
0 |
x0072 |
x0104 |
|
|
x0072x0104 |
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12 |
|
-8.130331 |
0.580220 |
23.0 |
12.107623 |
693 |
x0946 |
x1093 |
|
|
x0946x1093 |
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21 |
|
-6.589701 |
0.632132 |
27.0 |
12.556054 |
182 |
x0195 |
x0107 |
|
|
x0195x0107 |
Cc1ccncc1NC(=O)[N+]1(C)CCCc2ccc(S(N)(=O)=O)cc21 |
|
-8.064065 |
0.680057 |
25.0 |
13.004484 |
93 |
x0107 |
x0195 |
|
|
x0107x0195 |
Cc1ccncc1NC(=O)[N+]1(C)CCCc2ccc(S(N)(=O)=O)cc21 |
|
-7.979967 |
0.684756 |
25.0 |
13.452915 |
317 |
x0387 |
x0107 |
|
|
x0387x0107 |
Cc1ccncc1NC(=O)C1(CN2CCC(O)CC2)CCSC1 |
|
-7.736008 |
0.591608 |
23.0 |
13.901345 |
865 |
x1093 |
x0426 |
|
|
x1093x0426 |
CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)c4ccccc4F)c23)CC1 |
|
-6.345028 |
0.787257 |
29.0 |
14.349776 |
504 |
x0434 |
x0397 |
|
|
x0434x0397 |
Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2 |
|
-7.905694 |
0.751612 |
25.0 |
14.798206 |
819 |
x1077 |
x0397 |
|
|
x1077x0397 |
Cc1cc(CN(C)C(=O)NC2CC23CCN(c2ccc(C#N)nc2)CCO3)no1 |
|
-6.122095 |
0.775039 |
29.0 |
15.246637 |
379 |
x0395 |
x1249 |
|
|
x0395x1249 |
Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1 |
|
-5.186064 |
0.490227 |
25.0 |
15.695067 |
57 |
x0104 |
x0678 |
|
|
x0104x0678 |
CC(=O)NCCC1CNC23CC(C(F)CC2CC(=O)Nc2cccnc2)C13 |
|
-5.944973 |
0.668512 |
27.0 |
16.143498 |
595 |
x0678 |
x0426 |
|
|
x0678x0426 |
O=C(CC1CCCCC1)NC1C2NCCC(CCNC(=O)c3ccccc3F)C21 |
|
-4.194477 |
0.619520 |
29.0 |
16.591928 |
630 |
x0874 |
x0072 |
|
|
x0874x0072 |
CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1 |
|
-10.056343 |
0.707997 |
19.0 |
17.040359 |
462 |
x0426 |
x0678 |
|
|
x0426x0678 |
O=C(CC1CCCCC1)NC1C2NCCC(CCNC(=O)c3ccccc3F)C21 |
|
-4.196693 |
0.626428 |
29.0 |
17.488789 |
495 |
x0434 |
x0072 |
|
|
x0434x0072 |
CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1 |
|
-7.762157 |
0.633484 |
22.0 |
17.937220 |
632 |
x0874 |
x0107 |
|
|
x0874x0107 |
Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1 |
|
-7.453196 |
0.557453 |
21.0 |
18.385650 |
502 |
x0434 |
x0387 |
|
|
x0434x0387 |
O=C(Nc1cccnc1)N(c1ccccc1)N1CCC(O)CC1 |
|
-8.438406 |
0.783804 |
23.0 |
18.834081 |
101 |
x0107 |
x0540 |
|
|
x0107x0540 |
CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1 |
|
-4.643911 |
0.357194 |
22.0 |
19.282511 |
732 |
x0967 |
x0540 |
|
|
x0967x0540 |
CC(=O)N[C@H](C(=O)NCC#CBr)C(NC(=O)NC1CCCCC1)c1ccc(O)cc1 |
|
-4.632326 |
0.762214 |
30.0 |
19.730942 |
469 |
x0426 |
x1249 |
|
|
x0426x1249 |
N#Cc1ccc(CNC(=O)N2CC[O+]=C(c3ccccc3F)NC(Cc3ccncc3)C2)cc1 |
|
-3.216093 |
0.824670 |
34.0 |
20.179372 |
415 |
x0397 |
x0434 |
|
|
x0397x0434 |
Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2 |
|
-7.221121 |
0.777885 |
25.0 |
20.627803 |
103 |
x0107 |
x0874 |
|
|
x0107x0874 |
Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1 |
|
-7.587095 |
0.616345 |
21.0 |
21.076233 |
859 |
x1093 |
x0195 |
|
|
x1093x0195 |
CC1CN2Cc3ccc(S(N)(=O)=O)c(c32)N1C(=O)Cc1c[nH]c2ncccc12 |
|
-6.166893 |
0.833314 |
28.0 |
21.524664 |
45 |
x0104 |
x0072 |
|
|
x0104x0072 |
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12 |
|
-6.554121 |
0.623007 |
23.0 |
21.973094 |
417 |
x0397 |
x0678 |
|
|
x0397x0678 |
Cc1cnc2c(c1)N(C(=O)CC1CCCCC1)N(C(=O)NC1CC1)C2 |
|
-7.111934 |
0.782346 |
25.0 |
22.421525 |
908 |
x1249 |
x0395 |
|
|
x1249x0395 |
Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1 |
|
-4.042380 |
0.493723 |
25.0 |
22.869955 |
509 |
x0434 |
x0946 |
|
|
x0434x0946 |
NS(=O)(=O)c1ccc2ccc(NC(=O)Nc3cccnc3)cc2c1 |
|
-6.599979 |
0.699767 |
24.0 |
23.318386 |
686 |
x0946 |
x0434 |
|
|
x0946x0434 |
NS(=O)(=O)c1ccc2ccc(NC(=O)Nc3cccnc3)cc2c1 |
|
-6.612002 |
0.702238 |
24.0 |
23.766816 |
585 |
x0678 |
x0072 |
|
|
x0678x0072 |
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1 |
|
-7.718671 |
0.713375 |
22.0 |
24.215247 |
364 |
x0395 |
x0195 |
|
|
x0395x0195 |
Cc1nnc(CN2C3CCc4ccc(S(N)(=O)=O)cc4[N+]32C)s1 |
|
-6.792549 |
0.674386 |
23.0 |
24.663677 |
555 |
x0540 |
x0967 |
|
|
x0540x0967 |
CC(=O)N[C@H](C(=O)NCC#CBr)C(NC(=O)NC1CCCCC1)c1ccc(O)cc1 |
|
-3.947797 |
0.760796 |
30.0 |
25.112108 |
558 |
x0540 |
x1093 |
|
|
x0540x1093 |
CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)NC4CCCCC4)cc23)CC1 |
|
-3.468721 |
0.732132 |
30.0 |
25.560538 |
900 |
x1249 |
x0072 |
|
|
x1249x0072 |
CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1 |
|
-3.747488 |
0.512456 |
25.0 |
26.008969 |
325 |
x0387 |
x0434 |
|
|
x0387x0434 |
O=C(Nc1cccnc1)N(c1ccccc1)N1CCC(O)CC1 |
|
-7.406508 |
0.782104 |
23.0 |
26.457399 |
1572 |
x1235 |
x0165 |
|
|
x1235x0165 |
COC(=O)N(C(=O)N1CCN(C)CC1)c1sc(C)nc1-c1ccccc1 |
|
-3.771047 |
0.572075 |
26.0 |
26.905830 |
237 |
x0305 |
x0678 |
|
|
x0305x0678 |
CCNC1CCC(C#N)CC1CC(=O)Nc1cccnc1 |
|
-6.688675 |
0.618917 |
21.0 |
27.354260 |
736 |
x0967 |
x0995 |
|
|
x0967x0995 |
CC(=O)N[C@@H](Cc1ccc(O)c(N)c1)C(=O)NCC#CBr |
|
-6.168807 |
0.580386 |
21.0 |
27.802691 |
198 |
x0195 |
x1093 |
|
|
x0195x1093 |
CC1CN2Cc3ccc(S(N)(=O)=O)c(c32)N1C(=O)Cc1c[nH]c2ncccc12 |
|
-5.368285 |
0.852395 |
28.0 |
28.251121 |
542 |
x0540 |
x0107 |
|
|
x0540x0107 |
CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1 |
|
-3.841732 |
0.404341 |
22.0 |
28.699552 |
180 |
x0195 |
x0072 |
|
|
x0195x0072 |
CS(=O)(=O)NCCCN1CCCc2ccc(S(N)(=O)=O)cc21 |
|
-6.408194 |
0.664642 |
22.0 |
29.147982 |
867 |
x1093 |
x0540 |
|
|
x1093x0540 |
CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)NC4CCCCC4)cc23)CC1 |
|
-2.839171 |
0.710629 |
30.0 |
29.596413 |
1969 |
x0165 |
x1235 |
|
|
x0165x1235 |
COC(=O)N(C(=O)N1CCN(C)CC1)c1sc(C)nc1-c1ccccc1 |
|
-3.433925 |
0.570813 |
26.0 |
30.044843 |
187 |
x0195 |
x0395 |
|
|
x0195x0395 |
Cc1nnc(CN2C3CCc4ccc(S(N)(=O)=O)cc4[N+]32C)s1 |
|
-6.625236 |
0.741816 |
23.0 |
30.493274 |
496 |
x0434 |
x0104 |
|
|
x0434x0104 |
CC(=O)NCCC1CC2CC(NC(=O)Nc3cccnc3)C3C(F)C3C12 |
|
-5.093027 |
0.747536 |
26.0 |
30.941704 |
274 |
x0354 |
x0195 |
|
|
x0354x0195 |
Cc1ccc(OCC(=O)N2CCN3CCc4ccc(S(N)(=O)=O)cc4C3C2)cc1 |
|
-3.477015 |
0.740865 |
29.0 |
31.390135 |
594 |
x0678 |
x0397 |
|
|
x0678x0397 |
Cc1cnc2c(c1)N(C(=O)CC1CCCCC1)N(C(=O)NC1CC1)C2 |
|
-6.285573 |
0.826055 |
25.0 |
31.838565 |
597 |
x0678 |
x0540 |
|
|
x0678x0540 |
O=C(CC1CCCCC1)NC12C=C1N=CC=C2CCNC(=O)NC1CCCCC1 |
|
-3.123920 |
0.612331 |
27.0 |
32.286996 |
500 |
x0434 |
x0305 |
|
|
x0434x0305 |
CCNc1ccc(C#N)cc1NC(=O)Nc1cccnc1 |
|
-6.324153 |
0.644813 |
21.0 |
32.735426 |
12 |
x0072 |
x0678 |
|
|
x0072x0678 |
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1 |
|
-7.890795 |
0.862188 |
22.0 |
33.183857 |
108 |
x0107 |
x1093 |
|
|
x0107x1093 |
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1 |
|
-5.826269 |
0.505950 |
19.0 |
33.632287 |
857 |
x1093 |
x0107 |
|
|
x1093x0107 |
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1 |
|
-5.719872 |
0.497777 |
19.0 |
34.080717 |
135 |
x0161 |
x0072 |
|
|
x0161x0072 |
COc1[o+]cc(CCNS(C)(=O)=O)c2cc(S(N)(=O)=O)ccc12 |
|
-8.618648 |
0.988744 |
23.0 |
34.529148 |
638 |
x0874 |
x0395 |
|
|
x0874x0395 |
Cc1nnc(C2CC[C@H](C(N)=O)C3CC=C(F)CN23)s1 |
|
-7.334242 |
0.718362 |
20.0 |
34.977578 |
91 |
x0107 |
x0104 |
|
|
x0107x0104 |
CC(=O)NCCc1c[nH]c2c(C(=O)Nc3cnccc3C)cc(F)cc12 |
|
-5.632964 |
0.854670 |
26.0 |
35.426009 |
235 |
x0305 |
x0434 |
|
|
x0305x0434 |
CCNc1ccc(C#N)cc1NC(=O)Nc1cccnc1 |
|
-5.958289 |
0.638406 |
21.0 |
35.874439 |
102 |
x0107 |
x0678 |
|
|
x0107x0678 |
Cc1ccncc1NC(=O)CC1CCCCC1 |
|
-6.768373 |
0.533210 |
17.0 |
36.322870 |
99 |
x0107 |
x0426 |
|
|
x0107x0426 |
CC(=O)NC1C2NCCC(CCNC(=O)c3ccccc3F)C21 |
|
-3.685122 |
0.529733 |
23.0 |
36.771300 |
14 |
x0072 |
x0946 |
|
|
x0072x0946 |
CS(=O)(=O)NCCc1ccc2ccc(S(N)(=O)=O)cc2c1 |
|
-7.134674 |
0.781101 |
21.0 |
37.219731 |
499 |
x0434 |
x0195 |
|
|
x0434x0195 |
Cc1c(NC(=O)Nc2cccnc2)ccc2ccc(S(N)(=O)=O)cc12 |
|
-6.276671 |
0.898102 |
25.0 |
37.668161 |
46 |
x0104 |
x0107 |
|
|
x0104x0107 |
CC(=O)NCCc1c[nH]c2c(C(=O)Nc3cnccc3C)cc(F)cc12 |
|
-5.332818 |
0.855198 |
26.0 |
38.116592 |
185 |
x0195 |
x0354 |
|
|
x0195x0354 |
Cc1ccc(OCC(=O)N2CCN3CCc4ccc(S(N)(=O)=O)cc4C3C2)cc1 |
|
-3.093011 |
0.782358 |
29.0 |
38.565022 |
729 |
x0967 |
x0397 |
|
|
x0967x0397 |
CC(=O)N[C@H]1Cc2ccc(O)c(c2)CN(C(=O)NC2CC2)C(C#CBr)NC1=O |
|
-5.688565 |
0.993029 |
28.0 |
39.013453 |
190 |
x0195 |
x0434 |
|
|
x0195x0434 |
Cc1c(NC(=O)Nc2cccnc2)ccc2ccc(S(N)(=O)=O)cc12 |
|
-6.182791 |
0.894927 |
25.0 |
39.461883 |
590 |
x0678 |
x0305 |
|
|
x0678x0305 |
CCNC1CCC(C#N)CC1CC(=O)Nc1cccnc1 |
|
-6.922011 |
0.770172 |
21.0 |
39.910314 |
373 |
x0395 |
x0874 |
|
|
x0395x0874 |
Cc1nnc(C2CC[C@H](C(N)=O)C3CC=C(F)CN23)s1 |
|
-7.194063 |
0.747925 |
20.0 |
40.358744 |
587 |
x0678 |
x0107 |
|
|
x0678x0107 |
Cc1ccncc1NC(=O)CC1CCCCC1 |
|
-6.311694 |
0.511629 |
17.0 |
40.807175 |
601 |
x0678 |
x0995 |
|
|
x0678x0995 |
Nc1cncc(NC(=O)CC2CCCCC2)c1 |
|
-6.948024 |
0.585541 |
17.0 |
41.255605 |
3 |
x0072 |
x0195 |
|
|
x0072x0195 |
CS(=O)(=O)NCCCN1CCCc2ccc(S(N)(=O)=O)cc21 |
|
-5.320063 |
0.681929 |
22.0 |
41.704036 |
675 |
x0946 |
x0072 |
|
|
x0946x0072 |
CS(=O)(=O)NCCc1ccc2ccc(S(N)(=O)=O)cc2c1 |
|
-6.814319 |
0.782807 |
21.0 |
42.152466 |
872 |
x1093 |
x0995 |
|
|
x1093x0995 |
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1 |
|
-5.825603 |
0.584019 |
19.0 |
42.600897 |
511 |
x0434 |
x0995 |
|
|
x0434x0995 |
Nc1cncc(NC(=O)Nc2ccccc2)c1 |
|
-7.494869 |
0.651869 |
17.0 |
43.049327 |
777 |
x0995 |
x0540 |
|
|
x0995x0540 |
Nc1cnccc1CCNC(=O)NC1CCCCC1 |
|
-3.303083 |
0.334509 |
19.0 |
43.497758 |
604 |
x0678 |
x1249 |
|
|
x0678x1249 |
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1 |
|
-3.005067 |
0.755942 |
28.0 |
43.946188 |
776 |
x0995 |
x0434 |
|
|
x0995x0434 |
Nc1cncc(NC(=O)Nc2ccccc2)c1 |
|
-7.280765 |
0.633834 |
17.0 |
44.394619 |
911 |
x1249 |
x0434 |
|
|
x1249x0434 |
N#Cc1ccc(CNC(=O)N2CCOCC2)c(NC(=O)Nc2cccnc2)c1 |
|
-1.362576 |
0.602808 |
28.0 |
44.843049 |
781 |
x0995 |
x0967 |
|
|
x0995x0967 |
CC(=O)N[C@@H](Cc1ccc(O)c(N)c1)C(=O)NCC#CBr |
|
-4.905810 |
0.612039 |
21.0 |
45.291480 |
98 |
x0107 |
x0397 |
|
|
x0107x0397 |
CC(=O)CN(Cc1noc(C)c1C)C(=O)NC1CC1 |
|
-7.342593 |
0.766659 |
19.0 |
45.739910 |
497 |
x0434 |
x0107 |
|
|
x0434x0107 |
Cc1ccncc1NC(=O)Nc1ccccc1 |
|
-6.927114 |
0.626893 |
17.0 |
46.188341 |
100 |
x0107 |
x0434 |
|
|
x0107x0434 |
Cc1ccncc1NC(=O)Nc1ccccc1 |
|
-6.836467 |
0.623996 |
17.0 |
46.636771 |
556 |
x0540 |
x0995 |
|
|
x0540x0995 |
Nc1cnccc1CCNC(=O)NC1CCCCC1 |
|
-3.816087 |
0.424319 |
19.0 |
47.085202 |
329 |
x0387 |
x0946 |
|
|
x0387x0946 |
NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1 |
|
-6.035228 |
0.746896 |
21.0 |
47.533632 |
783 |
x0995 |
x1093 |
|
|
x0995x1093 |
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1 |
|
-5.589951 |
0.609634 |
19.0 |
47.982063 |
227 |
x0305 |
x0107 |
|
|
x0305x0107 |
CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C |
|
-6.787681 |
0.832818 |
21.0 |
48.430493 |
592 |
x0678 |
x0387 |
|
|
x0678x0387 |
O=C(Nc1cccnc1)C(C1CCCCC1)N1CCC(O)CC1 |
|
-5.308118 |
0.785171 |
23.0 |
48.878924 |
778 |
x0995 |
x0678 |
|
|
x0995x0678 |
Nc1cncc(NC(=O)CC2CCCCC2)c1 |
|
-6.577401 |
0.620211 |
17.0 |
49.327354 |
514 |
x0434 |
x1249 |
|
|
x0434x1249 |
N#Cc1ccc(CNC(=O)N2CCOCC2)c(NC(=O)Nc2cccnc2)c1 |
|
-0.912251 |
0.611091 |
28.0 |
49.775785 |
407 |
x0397 |
x0107 |
|
|
x0397x0107 |
CC(=O)CN(Cc1noc(C)c1C)C(=O)NC1CC1 |
|
-6.540292 |
0.730768 |
19.0 |
50.224215 |
141 |
x0161 |
x0387 |
|
|
x0161x0387 |
COC1=[O+]C=C(CN2CCC(O)CC2)C12CCC(S(N)(=O)=O)CC2 |
|
-4.580714 |
0.805676 |
24.0 |
50.672646 |
603 |
x0678 |
x1093 |
|
|
x0678x1093 |
O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1 |
|
-5.255870 |
0.683184 |
20.0 |
51.121076 |
330 |
x0387 |
x0967 |
|
|
x0387x0967 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[N+]1(N2CCC(O)CC2)CC2C(Br)=CC=C21 |
|
-4.834132 |
0.994536 |
27.0 |
51.569507 |
327 |
x0387 |
x0678 |
|
|
x0387x0678 |
O=C(Nc1cccnc1)C(C1CCCCC1)N1CCC(O)CC1 |
|
-5.525811 |
0.874177 |
23.0 |
52.017937 |
94 |
x0107 |
x0305 |
|
|
x0107x0305 |
CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C |
|
-6.020047 |
0.836362 |
21.0 |
52.466368 |
507 |
x0434 |
x0678 |
|
|
x0434x0678 |
O=C(Nc1cccnc1)Nc1cccc2c1C2 |
|
-7.385677 |
0.781594 |
17.0 |
52.914798 |
289 |
x0354 |
x1249 |
|
|
x0354x1249 |
Cc1ccc(OC(C(=O)N2CCOCC2)C(=O)N2CCn3c(C#N)ccc3C2)cc1 |
|
-1.282920 |
0.821888 |
30.0 |
53.363229 |
6 |
x0072 |
x0387 |
|
|
x0072x0387 |
CS1(=O)=[O+]CCC(Cc2ccccc2)N1 |
|
-6.212330 |
0.575337 |
15.0 |
53.811659 |
596 |
x0678 |
x0434 |
|
|
x0678x0434 |
O=C(CC1CCCC2CC12)Nc1cccnc1 |
|
-6.251759 |
0.683052 |
17.0 |
54.260090 |
315 |
x0387 |
x0072 |
|
|
x0387x0072 |
CC1CN(CC23CSCC2C3)CCC1O |
|
-4.876908 |
0.451454 |
15.0 |
54.708520 |
905 |
x1249 |
x0305 |
|
|
x1249x0305 |
CN(Cc1ccc(C#N)cc1)C(=O)N1CCOCC1 |
|
-3.892812 |
0.555874 |
19.0 |
55.156951 |
109 |
x0107 |
x1249 |
|
|
x0107x1249 |
N#Cc1ccc2c(c1)C(=O)Nc1cnccc1C1COCCN1C(=O)NC2 |
|
-2.339952 |
0.802572 |
27.0 |
55.605381 |
4 |
x0072 |
x0305 |
|
|
x0072x0305 |
CCNc1ccc(C#N)cc1CCNS(C)(=O)=O |
|
-3.986792 |
0.517948 |
18.0 |
56.053812 |
678 |
x0946 |
x0161 |
|
|
x0946x0161 |
COC(=O)c1ccc(S(N)(=O)=O)cc1 |
|
-5.732562 |
0.493862 |
14.0 |
56.502242 |
913 |
x1249 |
x0678 |
|
|
x1249x0678 |
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1 |
|
-1.204007 |
0.746290 |
28.0 |
56.950673 |
868 |
x1093 |
x0678 |
|
|
x1093x0678 |
O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1 |
|
-4.812576 |
0.718258 |
20.0 |
57.399103 |
149 |
x0161 |
x0946 |
|
|
x0161x0946 |
COC(=O)c1ccc(S(N)(=O)=O)cc1 |
|
-5.182869 |
0.456205 |
14.0 |
57.847534 |
452 |
x0426 |
x0107 |
|
|
x0426x0107 |
CC(=O)NC1C2NCCC(CCNC(=O)c3ccccc3F)C21 |
|
-1.931449 |
0.583989 |
23.0 |
58.295964 |
588 |
x0678 |
x0161 |
|
|
x0678x0161 |
CC1C2CCC(CC(=O)Nc3cccnc3)C13CC(S(N)(=O)=O)CCC23 |
|
-2.844481 |
0.836357 |
26.0 |
58.744395 |
363 |
x0395 |
x0161 |
|
|
x0395x0161 |
COC1=C(F)CN(Cc2nnc(C)s2)c2cc(S(N)(=O)=O)ccc21 |
|
-6.821361 |
1.140848 |
24.0 |
59.192825 |
194 |
x0195 |
x0946 |
|
|
x0195x0946 |
CN1CCCc2ccc(S(N)(=O)=O)cc21 |
|
-5.010659 |
0.512779 |
15.0 |
59.641256 |
420 |
x0397 |
x0967 |
|
|
x0397x0967 |
CC(=O)N[C@H]1Cc2ccc(O)c(c2)CN(C(=O)NC2CC2)C(C#CBr)NC1=O |
|
-3.383008 |
1.001750 |
28.0 |
60.089686 |
679 |
x0946 |
x0195 |
|
|
x0946x0195 |
CN1CCCc2ccc(S(N)(=O)=O)cc21 |
|
-5.083898 |
0.523920 |
15.0 |
60.538117 |
915 |
x1249 |
x0946 |
|
|
x1249x0946 |
N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12 |
|
-0.983676 |
0.672968 |
26.0 |
60.986547 |
602 |
x0678 |
x1077 |
|
|
x0678x1077 |
O=C(Nc1cccnc1)C1=CC=C(N2CCCOCC2)C=C2CCCCC21 |
|
-7.718887 |
0.854012 |
16.0 |
61.434978 |
316 |
x0387 |
x0104 |
|
|
x0387x0104 |
CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12 |
|
-4.480874 |
0.944595 |
24.0 |
61.883408 |
51 |
x0104 |
x0387 |
|
|
x0104x0387 |
CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12 |
|
-4.881545 |
0.988679 |
24.0 |
62.331839 |
183 |
x0195 |
x0161 |
|
|
x0195x0161 |
CC1CCc2ccc(S(N)(=O)=O)cc2N1C |
|
-6.240364 |
0.725501 |
16.0 |
62.780269 |
422 |
x0397 |
x1077 |
|
|
x0397x1077 |
Cc1cc(CN(C)C(=O)NC2CC23CCN(c2ccc(C#N)nc2)CCO3)no1 |
|
-3.570932 |
1.145766 |
29.0 |
63.228700 |
244 |
x0305 |
x1249 |
|
|
x0305x1249 |
CN(Cc1ccc(C#N)cc1)C(=O)N1CCOCC1 |
|
-2.829304 |
0.573048 |
19.0 |
63.677130 |
1149 |
x0464 |
x0390 |
|
|
x0464x0390 |
C[C@@H]1[C@@H](O)CCC2(NC3CCCCC3N2)N1Cc1ccccc1O |
|
-2.181870 |
0.774794 |
24.0 |
64.125561 |
284 |
x0354 |
x0946 |
|
|
x0354x0946 |
Cc1ccc(OCC(=O)N2CCN3CC4CCC(S(N)(=O)=O)CC43C2)cc1 |
|
-2.497806 |
0.971294 |
27.0 |
64.573991 |
633 |
x0874 |
x0161 |
|
|
x0874x0161 |
COC1=[O+]C=C2[C@@H]3CCC[C@@H]3C(=O)C3(S(N)(=O)=O)C=CC21C=C3 |
|
-1.947186 |
0.718768 |
23.0 |
65.022422 |
676 |
x0946 |
x0104 |
|
|
x0946x0104 |
CC(=O)NCCc1c[nH]c2ccc(F)cc12 |
|
-5.843051 |
0.760418 |
16.0 |
65.470852 |
333 |
x0387 |
x1093 |
|
|
x0387x1093 |
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(N2CCC(O)CC2)C1 |
|
-3.734952 |
1.051912 |
26.0 |
65.919283 |
138 |
x0161 |
x0195 |
|
|
x0161x0195 |
CC1CCc2ccc(S(N)(=O)=O)cc2N1C |
|
-5.685178 |
0.770218 |
16.0 |
66.367713 |
59 |
x0104 |
x0946 |
|
|
x0104x0946 |
CC(=O)NCCc1c[nH]c2ccc(F)cc12 |
|
-5.616994 |
0.763772 |
16.0 |
66.816143 |
148 |
x0161 |
x0874 |
|
|
x0161x0874 |
COC1=[O+]C=C2[C@@H]3CCC[C@@H]3C(=O)C3(S(N)(=O)=O)C=CC21C=C3 |
|
-1.680465 |
0.725257 |
23.0 |
67.264574 |
637 |
x0874 |
x0387 |
|
|
x0874x0387 |
NC(=O)[C@H]1CCC[C@]1(c1ccsc1)N1CCC(O)CC1 |
|
-5.771375 |
0.997274 |
20.0 |
67.713004 |
230 |
x0305 |
x0354 |
|
|
x0305x0354 |
Cc1ccc(OC2NC3CN(CC#N)CCN3C2=O)cc1 |
|
-3.120451 |
0.799786 |
21.0 |
68.161435 |
328 |
x0387 |
x0874 |
|
|
x0387x0874 |
NC(=O)[C@H]1CCCC1(c1ccsc1)N1CCC(O)CC1 |
|
-5.962040 |
1.044295 |
20.0 |
68.609865 |
322 |
x0387 |
x0395 |
|
|
x0387x0395 |
OC1CC[SH]2C(CN3CCC=C(F)C3)NNC12 |
|
-3.539584 |
0.654544 |
17.0 |
69.058296 |
147 |
x0161 |
x0678 |
|
|
x0161x0678 |
CC1C2CCC(CC(=O)Nc3cccnc3)C13CC(S(N)(=O)=O)CCC23 |
|
-2.252535 |
0.992322 |
26.0 |
69.506726 |
904 |
x1249 |
x0195 |
|
|
x1249x0195 |
N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12 |
|
-0.319923 |
0.803824 |
26.0 |
69.955157 |
106 |
x0107 |
x0995 |
|
|
x0107x0995 |
CC(=O)Nc1cncc(N)c1C |
|
-5.213380 |
0.597918 |
12.0 |
70.403587 |
154 |
x0161 |
x1249 |
|
|
x0161x1249 |
COc1c(C#N)ccc2c(NC(=O)N3CCOCC3)c(S(N)(=O)=O)ccc12 |
|
-0.564726 |
0.887571 |
27.0 |
70.852018 |
19 |
x0072 |
x1249 |
|
|
x0072x1249 |
CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1 |
|
-1.539138 |
0.890447 |
25.0 |
71.300448 |
767 |
x0995 |
x0107 |
|
|
x0995x0107 |
CC(=O)Nc1cncc(N)c1C |
|
-4.957575 |
0.591159 |
12.0 |
71.748879 |
1104 |
x0390 |
x0464 |
|
|
x0390x0464 |
C[C@@H]1[C@@H](O)CCC2(NC3CCCCC3N2)N1Cc1ccccc1O |
|
-1.616722 |
0.857271 |
24.0 |
72.197309 |
199 |
x0195 |
x1249 |
|
|
x0195x1249 |
N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12 |
|
0.362423 |
0.763834 |
26.0 |
72.645740 |
421 |
x0397 |
x0995 |
|
|
x0397x0995 |
Cc1cc(CN(C)C(=O)NC2CC2)no1 |
|
-6.855367 |
0.937728 |
15.0 |
73.094170 |
774 |
x0995 |
x0397 |
|
|
x0995x0397 |
Cc1cc(CN(C)C(=O)NC2CC2)no1 |
|
-6.776432 |
0.935181 |
15.0 |
73.542601 |
901 |
x1249 |
x0104 |
|
|
x1249x0104 |
CC(=O)NCCC1CC(NC(=O)N2CCOCC2)C2CCC(C#N)CC12 |
|
0.000800 |
0.811347 |
26.0 |
73.991031 |
681 |
x0946 |
x0354 |
|
|
x0946x0354 |
Cc1ccc(OCC(=O)N2CCN3CC4CCC(S(N)(=O)=O)CC43C2)cc1 |
|
-1.002904 |
0.967010 |
27.0 |
74.439462 |
683 |
x0946 |
x0395 |
|
|
x0946x0395 |
Cc1nnc(CN2CC(F)=C3C=C(S(N)(=O)=O)C=C2C3)s1 |
|
-4.815882 |
0.764538 |
15.0 |
74.887892 |
334 |
x0387 |
x1249 |
|
|
x0387x1249 |
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1 |
|
-0.128467 |
0.846155 |
26.0 |
75.336323 |
468 |
x0426 |
x1093 |
|
|
x0426x1093 |
CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)c4ccccc4F)c23)CC1 |
|
2.360108 |
0.753560 |
29.0 |
75.784753 |
903 |
x1249 |
x0161 |
|
|
x1249x0161 |
COc1c(C#N)ccc2c(NC(=O)N3CCOCC3)c(S(N)(=O)=O)ccc12 |
|
0.297297 |
0.889783 |
27.0 |
76.233184 |
360 |
x0395 |
x0072 |
|
|
x0395x0072 |
CC1(C)NNC(CN2CCC=C(F)C2)S1 |
|
-5.156272 |
0.851140 |
15.0 |
76.681614 |
682 |
x0946 |
x0387 |
|
|
x0946x0387 |
NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1 |
|
-4.069176 |
1.045745 |
21.0 |
77.130045 |
907 |
x1249 |
x0387 |
|
|
x1249x0387 |
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1 |
|
0.312266 |
0.859583 |
26.0 |
77.578475 |
512 |
x0434 |
x1077 |
|
|
x0434x1077 |
O=C(Nc1cccnc1)NC12C=CC=CC1=CC(N1CCCOCC1)=C2 |
|
-4.933766 |
0.839699 |
15.0 |
78.026906 |
275 |
x0354 |
x0305 |
|
|
x0354x0305 |
Cc1ccc(OC2NC3CN(CC#N)CCN3C2=O)cc1 |
|
-1.437012 |
0.792394 |
21.0 |
78.475336 |
367 |
x0395 |
x0387 |
|
|
x0395x0387 |
OC1CC[SH]2C(CN3CCC=C(F)C3)NNC12 |
|
-3.160400 |
0.765353 |
17.0 |
78.923767 |
62 |
x0104 |
x1077 |
|
|
x0104x1077 |
CC(=O)NCCC1CNC2C1CC(F)C1CC(N3CCCOCC3)CCC12C#N |
|
-0.508762 |
1.100438 |
29.0 |
79.372197 |
1700 |
x1132 |
x0350 |
|
|
x1132x0350 |
O=C(Cn1cccn1)N1CCO[C@@H](CNCc2cccc(F)c2)C1 |
|
-1.642381 |
0.977393 |
24.0 |
79.820628 |
7 |
x0072 |
x0395 |
|
|
x0072x0395 |
CC1(C)NNC(CN2CCC=C(F)C2)S1 |
|
-5.002327 |
0.867349 |
15.0 |
80.269058 |
64 |
x0104 |
x1249 |
|
|
x0104x1249 |
CC(=O)NCCC1CC(NC(=O)N2CCOCC2)C2CCC(C#N)CC12 |
|
1.246795 |
0.795410 |
26.0 |
80.717489 |
862 |
x1093 |
x0387 |
|
|
x1093x0387 |
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(N2CCC(O)CC2)C1 |
|
-2.397686 |
1.169629 |
26.0 |
81.165919 |
694 |
x0946 |
x1249 |
|
|
x0946x1249 |
N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12 |
|
1.165567 |
0.822081 |
26.0 |
81.614350 |
1655 |
x1002 |
x0350 |
|
|
x1002x0350 |
FC12CC(CCN1)CC(CNCc1ccco1)C2 |
|
-1.106238 |
0.697117 |
18.0 |
82.062780 |
13 |
x0072 |
x0874 |
|
|
x0072x0874 |
CS(=O)(=O)NCC1CC[C@H](C(N)=O)c2ccccc21 |
|
-2.048347 |
0.848274 |
19.0 |
82.511211 |
239 |
x0305 |
x0946 |
|
|
x0305x0946 |
CCNC1CCC(C#N)C2CCC(S(N)(=O)=O)CN12 |
|
-1.277523 |
0.786386 |
19.0 |
82.959641 |
1611 |
x0350 |
x1132 |
|
|
x0350x1132 |
O=C(Cn1cccn1)N1c2coc(CNCc3cccc(F)c3)c21 |
|
-0.884139 |
1.017283 |
24.0 |
83.408072 |
823 |
x1077 |
x0678 |
|
|
x1077x0678 |
O=C(Nc1cccnc1)C1=CC=C(N2CCCOCC2)C=C2CCCCC21 |
|
-4.791497 |
1.016867 |
16.0 |
83.856502 |
1610 |
x0350 |
x1002 |
|
|
x0350x1002 |
FC12CC(CCN1)CC(CNCc1ccco1)C2 |
|
-1.519579 |
0.795530 |
18.0 |
84.304933 |
811 |
x1077 |
x0104 |
|
|
x1077x0104 |
CC(=O)NCCC1CNC2C1CC(F)C1CC(N3CCCOCC3)CCC12C#N |
|
0.299580 |
1.165303 |
29.0 |
84.753363 |
1437 |
x0177 |
x0165 |
|
|
x0177x0165 |
NC(=O)C1CC[N+]2(C(=O)NC3=CCC=C4C=CC43)CC2C1 |
|
-2.786884 |
0.926072 |
18.0 |
85.201794 |
1153 |
x0464 |
x1163 |
|
|
x0464x1163 |
C[C@@H]1[C@@H](O)CCCN1Cc1cccc(CO)c1 |
|
-1.357177 |
0.733711 |
17.0 |
85.650224 |
634 |
x0874 |
x0195 |
|
|
x0874x0195 |
NS(=O)(=O)C12CCC3CCCN(C3C1)C1CCC[C@@H]1C2=O |
|
-1.070117 |
0.931035 |
21.0 |
86.098655 |
2 |
x0072 |
x0161 |
|
|
x0072x0161 |
COc1[o+]cc(CCNS(C)(=O)=O)c2cc(S(N)(=O)=O)ccc12 |
|
-2.701171 |
1.224832 |
23.0 |
86.547085 |
193 |
x0195 |
x0874 |
|
|
x0195x0874 |
NS(=O)(=O)C12CCC3CCCN(C3C1)C1CCC[C@@H]1C2=O |
|
-0.030081 |
0.877500 |
21.0 |
86.995516 |
918 |
x1249 |
x1077 |
|
|
x1249x1077 |
N#CC1CCC2CN(C(=O)N3CCOCC3)CC(N3CCCOCC3)CC1C2C#N |
|
1.940475 |
1.158100 |
30.0 |
87.443946 |
374 |
x0395 |
x0946 |
|
|
x0395x0946 |
Cc1nnc(CN2CC(F)=C3C=C(S(N)(=O)=O)C=C2C3)s1 |
|
-3.677427 |
1.031643 |
15.0 |
87.892377 |
1966 |
x0165 |
x0177 |
|
|
x0165x0177 |
NC(=O)C1CC[N+]2(C(=O)NC3=CCC=C4C=CC43)CC2C1 |
|
0.110128 |
0.829991 |
18.0 |
88.340807 |
186 |
x0195 |
x0387 |
|
|
x0195x0387 |
NS(=O)(=O)C1CCC2CC3CC3N(CN3CCC(O)CC3)C2C1 |
|
-0.085550 |
1.109414 |
23.0 |
88.789238 |
829 |
x1077 |
x1249 |
|
|
x1077x1249 |
N#CC1CCC2CN(C(=O)N3CCOCC3)CC(N3CCCOCC3)CC1C2C#N |
|
3.980836 |
1.063454 |
30.0 |
89.237668 |
1330 |
x1163 |
x0464 |
|
|
x1163x0464 |
Cc1c(O)cccc1CN1CCO[C@@H](CO)C1 |
|
0.599642 |
0.815980 |
17.0 |
89.686099 |
902 |
x1249 |
x0107 |
|
|
x1249x0107 |
N#Cc1ccc2c(c1)C(=O)Nc1cnccc1C1COCCN1C(=O)NC2 |
|
3.541505 |
1.026076 |
27.0 |
90.134529 |
775 |
x0995 |
x0426 |
|
|
x0995x0426 |
O=C(NCCC1=CC2=CN2C=C1)c1ccccc1F |
|
0.570689 |
0.699193 |
14.0 |
90.582960 |
320 |
x0387 |
x0305 |
|
|
x0387x0305 |
CCNC(C1CC[SH](C#N)C1)N1CCC(O)CC1 |
|
-1.186860 |
1.089801 |
18.0 |
91.031390 |
466 |
x0426 |
x0995 |
|
|
x0426x0995 |
O=C(NCCC1=CC2=CN2C=C1)c1ccccc1F |
|
-0.180151 |
0.838600 |
14.0 |
91.479821 |
318 |
x0387 |
x0161 |
|
|
x0387x0161 |
COC1=[O+]C=C(CN2CCC(O)CC2)C12CCC(S(N)(=O)=O)CC2 |
|
-1.332129 |
1.468379 |
24.0 |
91.928251 |
810 |
x1077 |
x0072 |
|
|
x1077x0072 |
N#CC1CCC(N2CCCOCC2=O)C2CCCCN12 |
|
-1.908758 |
1.355762 |
20.0 |
92.376682 |
231 |
x0305 |
x0387 |
|
|
x0305x0387 |
CCNC(C1CC[SH](C#N)C1)N1CCC(O)CC1 |
|
-0.088906 |
1.089136 |
18.0 |
92.825112 |
17 |
x0072 |
x1077 |
|
|
x0072x1077 |
N#CC1CCC(N2CCCOCC2=O)C2CCCCN12 |
|
-1.921551 |
1.431324 |
20.0 |
93.273543 |
366 |
x0395 |
x0354 |
|
|
x0395x0354 |
CC(F)=CCCN1C[N+]23CC4CC=C(F)N4C1C2=C(C)[O+]=C3COc1ccc(C)cc1 |
|
5.470424 |
1.112615 |
28.0 |
93.721973 |
815 |
x1077 |
x0305 |
|
|
x1077x0305 |
CC12CC3(C#N)C(NCC(C#N)N3CC1N1CCCOCC1)N2 |
|
2.642045 |
1.191399 |
23.0 |
94.170404 |
821 |
x1077 |
x0434 |
|
|
x1077x0434 |
O=C(Nc1cccnc1)NC12C=CC=CC1=CC(N1CCCOCC1)=C2 |
|
2.003458 |
0.962827 |
15.0 |
94.618834 |
319 |
x0387 |
x0195 |
|
|
x0387x0195 |
NS(=O)(=O)C1CCC2CC3CC3N(CN3CCC(O)CC3)C2C1 |
|
2.232549 |
1.394435 |
23.0 |
95.067265 |
277 |
x0354 |
x0395 |
|
|
x0354x0395 |
CC(F)=CCCN1C[N+]23CC4CC=C(F)N4C1C2=C(C)[O+]=C3COc1ccc(C)cc1 |
|
7.799300 |
1.164055 |
28.0 |
95.515695 |
552 |
x0540 |
x0678 |
|
|
x0540x0678 |
O=C(CC1CCCCC1)NC12C=C1N=CC=C2CCNC(=O)NC1CCCCC1 |
|
12.121175 |
0.682354 |
27.0 |
95.964126 |
1238 |
x0398 |
x1012 |
|
|
x0398x1012 |
O=C1CCC(SCCN2CCOCC2)C(O)C1 |
|
3.470170 |
1.063405 |
17.0 |
96.412556 |
1061 |
x1012 |
x0398 |
|
|
x1012x0398 |
O=C1CCC(SCCN2CCOCC2)C(O)C1 |
|
3.020108 |
1.172152 |
17.0 |
96.860987 |
225 |
x0305 |
x0072 |
|
|
x0305x0072 |
CCNc1ccc(C#N)cc1CCNS(C)(=O)=O |
|
5.338324 |
1.096205 |
18.0 |
97.309417 |
242 |
x0305 |
x1077 |
|
|
x0305x1077 |
CC12CC3(C#N)C(NCC(C#N)N3CC1N1CCCOCC1)N2 |
|
4.728133 |
1.409383 |
23.0 |
97.757848 |
727 |
x0967 |
x0387 |
|
|
x0967x0387 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[N+]1(N2CCC(O)CC2)CC2C(Br)=CC=C21 |
|
7.714217 |
1.608797 |
27.0 |
98.206278 |
649 |
x0874 |
x1249 |
|
|
x0874x1249 |
N#CC1C=CC2(C=C1)CNC(=[O+]C(N)=O)[N+]1(CCOCC1)C2 |
|
8.262511 |
1.428191 |
17.0 |
98.654709 |
914 |
x1249 |
x0874 |
|
|
x1249x0874 |
N#CC1C=CC2(C=C1)CNC(=[O+]C(N)=O)[N+]1(CCOCC1)C2 |
|
9.772529 |
1.717057 |
17.0 |
99.103139 |
1287 |
x0669 |
x0398 |
|
|
x0669x0398 |
C1CC2CCC(CN3CCOCC3)SC(C1)C2 |
|
2.674271 |
4.487818 |
17.0 |
99.551570 |
1242 |
x0398 |
x0669 |
|
|
x0398x0669 |
C1CC2CCC(CN3CCOCC3)SC(C1)C2 |
|
2.159898 |
4.590782 |
17.0 |
100.000000 |
5 |
x0072 |
x0354 |
|
|
x0072x0354 |
cccccC1=C2CN(C)CC(C1)N2C(COC1=CC=C(C)C=C1)=[O+]S(C)(=O)=O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
15 |
x0072 |
x0967 |
|
|
x0072x0967 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(CNS(C)(=O)=O)c1c#c(Br)ccc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
18 |
x0072 |
x1093 |
|
|
x0072x1093 |
CN1CC[N+](CNS(C)(=O)=O)(C(=O)CC2=[C+]3:c:CC=NC3[NH]=C2)CC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
47 |
x0104 |
x0161 |
|
|
x0104x0161 |
COC1(F)C=CC2=[NH]C3C4=C(CN[C+]4(C)=O)C3=C2C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
48 |
x0104 |
x0195 |
|
|
x0104x0195 |
CC(=O)NCC1:c:[C+]23:c:C(F)C=C(C)C2[NH]=CC=31 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
49 |
x0104 |
x0305 |
|
|
x0104x0305 |
CCN[NH+]1=CC(CCNC(C)=O)=[C+]2:c:C([F+]#N)C=CC21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
50 |
x0104 |
x0354 |
|
|
x0104x0354 |
CC(=O)NCCC1=[C+]2:cc(F)N3CCN(C(=O)COc4ccc(C)cc4)CC23[NH2]=C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
58 |
x0104 |
x0874 |
|
|
x0104x0874 |
CC(=O)NCCC1=[C+]2:c:C(F)C=CC23CCC[NH+]3(C(N)=O)=C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
60 |
x0104 |
x0967 |
|
|
x0104x0967 |
O=C1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC2C=C3[NH]:cc(:C3C=[C+]2(F)Br)CCN1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
63 |
x0104 |
x1093 |
|
|
x0104x1093 |
CC(=O)NCCC1=C[NH2]=C2N(C(=O)CC3=[C+]4:c:CC=NC4[NH]=C3)CC[N+]3(C)(F)=CC213 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
97 |
x0107 |
x0395 |
|
|
x0107x0395 |
Cc1nnc([C+](=O)(Nc2cnccc2C)N2CCC=C(F)C2)s1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
105 |
x0107 |
x0967 |
|
|
x0107x0967 |
CC(=O)N[C@H]1Cc2ccc(O)cc2N[C+]1(=O)NCC#CBr |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
107 |
x0107 |
x1077 |
|
|
x0107x1077 |
Cc1ccncc1N[C+](#N)c1ccc(N2CCCOCC2)cn1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
136 |
x0161 |
x0104 |
|
|
x0161x0104 |
COC1(F)C=CC2=[NH]C3C4=C(CN[C+]4(C)=O)C3=C2C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
139 |
x0161 |
x0305 |
|
|
x0161x0305 |
CCNC1=CC:[o+](C#N)=C(OC)C2=CCC(S(N)(=O)=O)=CC12 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
140 |
x0161 |
x0354 |
|
|
x0161x0354 |
Cc1ccc(OCC(=O)N2CC[N+]34(C)C=C3C3=CCC(S(N)(=O)=O)=CC34C2)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
142 |
x0161 |
x0395 |
|
|
x0161x0395 |
COC1=[O+](F)CN(Cc2nnc(C)s2)c2cc(S(N)(=O)=O)ccc21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
145 |
x0161 |
x0434 |
|
|
x0161x0434 |
CO[C+]1(=O)=[C+]2:c:CC(S(N)(=O)=O)=CC2C=C(NC(=O)Nc2cccnc2)C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
150 |
x0161 |
x0967 |
|
|
x0161x0967 |
O=C1CS(=O)(=O)c2ccc(cc2)[C+]2(=O)(#CCNC(=O)[C@H](Cc3ccc(O)cc3)N1)O[Br+]2 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
181 |
x0195 |
x0104 |
|
|
x0195x0104 |
CC(=O)NCC1:c:[C+]23:c:C(F)C=C(C)C2[NH]=CC=31 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
184 |
x0195 |
x0305 |
|
|
x0195x0305 |
CCC[n+]12cc-1C[C+](#N)c1ccc(S(N)(=O)=O)cc1-2 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
192 |
x0195 |
x0678 |
|
|
x0195x0678 |
NS(=O)(=O)C1=CC23(CC(=O)Nc4cccnc4)CCC(CC2)C3=CC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
195 |
x0195 |
x0967 |
|
|
x0195x0967 |
CN1c2cc3ccc2[Br+]C#[C+]1CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C=S3(N)=O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
197 |
x0195 |
x1077 |
|
|
x0195x1077 |
N#C[N+]12(C=CC(N3CCCOCC3)=CN1)CCCc1ccc(S(N)(=O)=O)cc12 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
226 |
x0305 |
x0104 |
|
|
x0305x0104 |
CCN[NH+]1=CC(CCNC(C)=O)=[C+]2:c:C([F+]#N)C=CC21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
228 |
x0305 |
x0161 |
|
|
x0305x0161 |
CCNC1=CC:[o+](C#N)=C(OC)C2=CCC(S(N)(=O)=O)=CC12 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
229 |
x0305 |
x0195 |
|
|
x0305x0195 |
CCC[n+]12cc-1C[C+](#N)c1ccc(S(N)(=O)=O)cc1-2 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
232 |
x0305 |
x0395 |
|
|
x0305x0395 |
Cc1n[n+]2(C)c(s1)CN1CC([F+]#N)=CCC1N2 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
238 |
x0305 |
x0874 |
|
|
x0305x0874 |
CCN[C@@]1(C2CC3C4C2S34#N)CCC[C@@H]1C(N)=O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
240 |
x0305 |
x0967 |
|
|
x0305x0967 |
CCNC1=CC(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C+](Br)(C#N)=CN1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
243 |
x0305 |
x1093 |
|
|
x0305x1093 |
CCNC12[NH2]=C1[N+](C)(C#N)CCN2C(=O)CC1=[C+]2:c:CC=NC2[NH]=C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
270 |
x0354 |
x0072 |
|
|
x0354x0072 |
cccccC1=C2CN(C)CC(C1)N2C(COC1=CC=C(C)C=C1)=[O+]S(C)(=O)=O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
271 |
x0354 |
x0104 |
|
|
x0354x0104 |
CC(=O)NCCC1=[C+]2:cc(F)N3CCN(C(=O)COc4ccc(C)cc4)CC23[NH2]=C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
273 |
x0354 |
x0161 |
|
|
x0354x0161 |
Cc1ccc(OCC(=O)N2CC[N+]34(C)C=C3C3=CCC(S(N)(=O)=O)=CC34C2)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
276 |
x0354 |
x0387 |
|
|
x0354x0387 |
Cc1ccc(OCC2=[O+]CC(O)CC3CN4ccc4CN23)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
280 |
x0354 |
x0434 |
|
|
x0354x0434 |
Cc1ccc(OCC(=O)N2CC[N+]34CCC3C2C4NC(=O)Nc2cccnc2)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
283 |
x0354 |
x0874 |
|
|
x0354x0874 |
Cc1ccc(OCC(=O)N2CC[N+]3([C@@H]4CCC[C@@H]4C(N)=O)ccc3C2)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
285 |
x0354 |
x0967 |
|
|
x0354x0967 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C+]1#C[Br+]CCN(C(=O)COc2ccc(C)cc2)C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
287 |
x0354 |
x1077 |
|
|
x0354x1077 |
Cc1ccc(OCC2(=O)CC(C#N)NC3C(N4CCCOCC4)N2CCN3C)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
321 |
x0387 |
x0354 |
|
|
x0387x0354 |
Cc1ccc(OCC2=[O+]CC(O)CC3CN4ccc4CN23)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
332 |
x0387 |
x1077 |
|
|
x0387x1077 |
N#CC12C=C[SH]:[N+]1=C[C+]13(C=C2)CC2OCCC[N+]1(C3)C2O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
362 |
x0395 |
x0107 |
|
|
x0395x0107 |
Cc1nnc([C+](=O)(Nc2cnccc2C)N2CCC=C(F)C2)s1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
365 |
x0395 |
x0305 |
|
|
x0395x0305 |
Cc1n[n+]2(C)c(s1)CN1CC([F+]#N)=CCC1N2 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
372 |
x0395 |
x0678 |
|
|
x0395x0678 |
Cc1nnc([C+](=O)(CC23CCC(C2)C(F)C3)Nc2cccnc2)s1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
375 |
x0395 |
x0967 |
|
|
x0395x0967 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)[C+]1(=O)CCC=[C+](F)(Br)#CCN1c1nnc(C)s1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
377 |
x0395 |
x1077 |
|
|
x0395x1077 |
N#[C+]1CC=C(F)[n+]2cc(N3CCCOCC3)ccc21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
378 |
x0395 |
x1093 |
|
|
x0395x1093 |
Cc1nnc(C2C[N+](C)(F)C3CC3N2C(=O)CC2=[C+]3:c:CC=NC3[NH]=C2)s1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
416 |
x0397 |
x0540 |
|
|
x0397x0540 |
CC1=C(CCNC(=O)NC2CCCCC2)C2(C)(C(=O)NC3CC3)CC2=NC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
423 |
x0397 |
x1093 |
|
|
x0397x1093 |
CN1CCN(C(=O)CC23(C(=O)NC4CC4)CC2=[NH+]2[OH2+]:[N+]4:ccc:[C+]3=C42)CC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
461 |
x0426 |
x0540 |
|
|
x0426x0540 |
O=C1N(C2CC2C2=CCN=[C+]3=CC23)Nc12cc1Cc1cc2F |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
498 |
x0434 |
x0161 |
|
|
x0434x0161 |
CO[C+]1(=O)=[C+]2:c:CC(S(N)(=O)=O)=CC2C=C(NC(=O)Nc2cccnc2)C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
501 |
x0434 |
x0354 |
|
|
x0434x0354 |
Cc1ccc(OCC(=O)N2CC[N+]34CCC3C2C4NC(=O)Nc2cccnc2)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
508 |
x0434 |
x0874 |
|
|
x0434x0874 |
NC1=[O+]=C(Nc2cccnc2)N2CC[C@H]1C1C=CC3[SH3]=[C+]3=C12 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
510 |
x0434 |
x0967 |
|
|
x0434x0967 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1c#c(Br)ccc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
513 |
x0434 |
x1093 |
|
|
x0434x1093 |
CN1CCN(C(=O)CC2=[C+]3:c:CC=NC3[NH]=C2)c2cc-21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
549 |
x0540 |
x0397 |
|
|
x0540x0397 |
CC1=C(CCNC(=O)NC2CCCCC2)C2(C)(C(=O)NC3CC3)CC2=NC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
550 |
x0540 |
x0426 |
|
|
x0540x0426 |
O=[O+]=C(NCCC1=[C+]2=CC2N=CC1)NC12CCCCC1=C2F |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
586 |
x0678 |
x0104 |
|
|
x0678x0104 |
cccc(F)c:[C+]1=C(CCNC(C)=O)C=[NH2]C12CCC(F)CC2CC(=O)Nc1cccnc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
589 |
x0678 |
x0195 |
|
|
x0678x0195 |
NS(=O)(=O)C1=CC23(CC(=O)Nc4cccnc4)CCC(CC2)C3=CC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
593 |
x0678 |
x0395 |
|
|
x0678x0395 |
Cc1nnc([C+](=O)(CC23CCC(C2)C(F)C3)Nc2cccnc2)s1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
598 |
x0678 |
x0874 |
|
|
x0678x0874 |
N[C+]1(=O)(Nc2cccnc2)[C@@H]2CCCC21C1CCCCC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
599 |
x0678 |
x0946 |
|
|
x0678x0946 |
NS(=O)(=O)C1=CC23(CC(=O)Nc4cccnc4)CCC(CC2)C3=CC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
600 |
x0678 |
x0967 |
|
|
x0678x0967 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C+]2#C[Br+]CCC21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
631 |
x0874 |
x0104 |
|
|
x0874x0104 |
CC(=O)NCCC1=[C+]2:c:C(F)C=CC23CCC[NH+]3(C(N)=O)=C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
635 |
x0874 |
x0305 |
|
|
x0874x0305 |
CCN[C@@]1(C2CC3C4C2S34#N)CCC[C@@H]1C(N)=O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
636 |
x0874 |
x0354 |
|
|
x0874x0354 |
Cc1ccc(OCC(=O)N2CC[N+]3([C@@H]4CCC[C@@H]4C(N)=O)ccc3C2)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
641 |
x0874 |
x0434 |
|
|
x0874x0434 |
NC1=[O+]=C(Nc2cccnc2)N2CC[C@H]1C1C=CC3[SH3]=[C+]3=C12 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
643 |
x0874 |
x0678 |
|
|
x0874x0678 |
N[C+]1(=O)(Nc2cccnc2)[C@@H]2CCCC21C1CCCCC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
644 |
x0874 |
x0946 |
|
|
x0874x0946 |
NS(=O)(=O)[N+]12=CC3(C=[SH]C=[C+]3:c:C1)[C@@H]1CCC[C@@H]1C2=O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
645 |
x0874 |
x0967 |
|
|
x0874x0967 |
CC(=O)N(N)[C@@H](Cc1ccc(O)cc1)[C+]1(=O)[C@@H]2C3=CC=C(Br)C3CN21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
647 |
x0874 |
x1077 |
|
|
x0874x1077 |
N#[C+]1(N)[C@@H]2CCC13[C+]21=CC(N2CCCOCC2)C=[N+]32:[sH]ccc:21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
648 |
x0874 |
x1093 |
|
|
x0874x1093 |
CN1CC[N+]23C(CC[C@H]2[C+]3(N)(=O)CC2=[C+]3:c:CC=NC3[NH]=C2)C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
680 |
x0946 |
x0305 |
|
|
x0946x0305 |
CCNC1=CC:[br+](C#N)C2=CCC(S(N)(=O)=O)=CC12 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
688 |
x0946 |
x0678 |
|
|
x0946x0678 |
NS(=O)(=O)C1=CC23(CC(=O)Nc4cccnc4)CCC(CC2)C3=CC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
689 |
x0946 |
x0874 |
|
|
x0946x0874 |
NS(=O)(=O)[N+]12=CC3(C=[SH]C=[C+]3:c:C1)[C@@H]1CCC[C@@H]1C2=O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
690 |
x0946 |
x0967 |
|
|
x0946x0967 |
O=C1CS(=O)(=O)c2ccc(cc2)[C+](Br)#CCNC(=O)[C@H](Cc2ccc(O)cc2)N1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
720 |
x0967 |
x0072 |
|
|
x0967x0072 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(CNS(C)(=O)=O)c1c#c(Br)ccc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
721 |
x0967 |
x0104 |
|
|
x0967x0104 |
O=C1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC2C=C3[NH]:cc(:C3C=[C+]2(F)Br)CCN1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
722 |
x0967 |
x0107 |
|
|
x0967x0107 |
CC(=O)N[C@H]1Cc2ccc(O)cc2N[C+]1(=O)NCC#CBr |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
723 |
x0967 |
x0161 |
|
|
x0967x0161 |
O=C1CS(=O)(=O)c2ccc(cc2)[C+]2(=O)(#CCNC(=O)[C@H](Cc3ccc(O)cc3)N1)O[Br+]2 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
724 |
x0967 |
x0195 |
|
|
x0967x0195 |
CN1c2cc3ccc2[Br+]C#[C+]1CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C=S3(N)=O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
725 |
x0967 |
x0305 |
|
|
x0967x0305 |
CCNC1=CC(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C+](Br)(C#N)=CN1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
726 |
x0967 |
x0354 |
|
|
x0967x0354 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C+]1#C[Br+]CCN(C(=O)COc2ccc(C)cc2)C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
728 |
x0967 |
x0395 |
|
|
x0967x0395 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)[C+]1(=O)CCC=[C+](F)(Br)#CCN1c1nnc(C)s1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
731 |
x0967 |
x0434 |
|
|
x0967x0434 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1c#c(Br)ccc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
733 |
x0967 |
x0678 |
|
|
x0967x0678 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C+]2#C[Br+]CCC21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
734 |
x0967 |
x0874 |
|
|
x0967x0874 |
CC(=O)N(N)[C@@H](Cc1ccc(O)cc1)[C+]1(=O)[C@@H]2C3=CC=C(Br)C3CN21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
735 |
x0967 |
x0946 |
|
|
x0967x0946 |
O=C1CS(=O)(=O)c2ccc(cc2)[C+](Br)#CCNC(=O)[C@H](Cc2ccc(O)cc2)N1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
737 |
x0967 |
x1077 |
|
|
x0967x1077 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(N2CCCOCC2)C(#CBr)C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
738 |
x0967 |
x1093 |
|
|
x0967x1093 |
CC(=O)N[C@H]1CC23[C+]4:CC=4[C+]4(O):[C+]2=[C+]3(=C4)C[C+]1(=O)N1CC#[C+](Br)CC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
739 |
x0967 |
x1249 |
|
|
x0967x1249 |
CC(=O)N[C@]1(C2(c3ccc(O)cc3)CCOCC2)NCC2:[n+](CCC(Br)(C#N)C=C2)C1=O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
812 |
x1077 |
x0107 |
|
|
x1077x0107 |
Cc1ccncc1N[C+](#N)c1ccc(N2CCCOCC2)cn1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
814 |
x1077 |
x0195 |
|
|
x1077x0195 |
N#CC12(C=CC(N3CCCOCC3)C=N1)CCCC1=[C+]2:cc(S(N)(=O)=O)c:C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
816 |
x1077 |
x0354 |
|
|
x1077x0354 |
Cc1ccc(OCC2(=O)CC(C#N)NC3C(N4CCCOCC4)N2CCN3C)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
817 |
x1077 |
x0387 |
|
|
x1077x0387 |
N#CC12C=C[SH]:[N+]1=C[C+]13(C=C2)CC2OCCC[N+]1(C3)C2O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
818 |
x1077 |
x0395 |
|
|
x1077x0395 |
N#[C+]1CC=C(F)[n+]2cc(N3CCCOCC3)ccc21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
824 |
x1077 |
x0874 |
|
|
x1077x0874 |
N#[C+]1(N)[C@@H]2CCC13[C+]21=CC(N2CCCOCC2)C=[N+]32:[sH]ccc:21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
826 |
x1077 |
x0967 |
|
|
x1077x0967 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(N2CCCOCC2)C(#CBr)C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
828 |
x1077 |
x1093 |
|
|
x1077x1093 |
CN1CC[N+]2(C(=O)CC3=[C+]4:c:CC=NC4[NH]=C3)C=CC(N3CCCOCC3)=C1C2 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
855 |
x1093 |
x0072 |
|
|
x1093x0072 |
CN1CC[N+](CNS(C)(=O)=O)(C(=O)CC2=[C+]3:c:CC=NC3[NH]=C2)CC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
856 |
x1093 |
x0104 |
|
|
x1093x0104 |
CC(=O)NCCC1=C[NH2]=C2N(C(=O)CC3=[C+]4:c:CC=NC4[NH]=C3)CC[N+]3(C)(F)=CC213 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
860 |
x1093 |
x0305 |
|
|
x1093x0305 |
CCNC12[NH2]=C1[N+](C)(C#N)CCN2C(=O)CC1=[C+]2:c:CC=NC2[NH]=C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
863 |
x1093 |
x0395 |
|
|
x1093x0395 |
Cc1nnc(C2C[N+](C)(F)C3CC3N2C(=O)CC2=[C+]3:c:CC=NC3[NH]=C2)s1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
864 |
x1093 |
x0397 |
|
|
x1093x0397 |
CN1CCN(C(=O)CC23(C(=O)NC4CC4)CC2=[NH+]2[OH2+]:[N+]4:ccc:[C+]3=C42)CC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
866 |
x1093 |
x0434 |
|
|
x1093x0434 |
CN1CCN(C(=O)CC2=[C+]3:c:CC=NC3[NH]=C2)c2cc-21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
869 |
x1093 |
x0874 |
|
|
x1093x0874 |
CN1CC[N+]23C(CC[C@H]2[C+]3(N)(=O)CC2=[C+]3:c:CC=NC3[NH]=C2)C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
871 |
x1093 |
x0967 |
|
|
x1093x0967 |
CC(=O)N[C@H]1CC23[C+]4:CC=4[C+]4(O):[C+]2=[C+]3(=C4)C[C+]1(=O)N1CC#[C+](Br)CC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
873 |
x1093 |
x1077 |
|
|
x1093x1077 |
CN1CC[N+]2(C(=O)CC3=[C+]4:c:CC=NC4[NH]=C3)C=CC(N3CCCOCC3)=C1C2 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
874 |
x1093 |
x1249 |
|
|
x1093x1249 |
C[N+]1(C#N)CCN2C(=O)CC3=[C+]4:c5:C(C=NC4[NH]=C3)OCCN5C(=O)NCC23C=C31 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
906 |
x1249 |
x0354 |
|
|
x1249x0354 |
Cc1ccc(O[N+]2(C(=O)N3CCOCC3)CC34C=CC5(C#N)N3[C+]53=[C+]4(C3)C2=O)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
910 |
x1249 |
x0426 |
|
|
x1249x0426 |
N#Cc1ccc(CNC(=O)N2CC[O+]3=C(c4ccccc4F)NC3(Cc3ccncc3)C2)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
912 |
x1249 |
x0540 |
|
|
x1249x0540 |
N#Cc1ccc(CNC(=O)N2CC[O+]3=C(NC4CCCCC4)NC2C3c2ccncc2)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
916 |
x1249 |
x0967 |
|
|
x1249x0967 |
CC(=O)N[C@]1(C2(c3ccc(O)cc3)CCOCC2)NCC2:[n+](CCC(Br)(C#N)C=C2)C1=O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
919 |
x1249 |
x1093 |
|
|
x1249x1093 |
C[N+]1(C#N)CCN2C(=O)CC3=[C+]4:c5:C(C=NC4[NH]=C3)OCCN5C(=O)NCC23C=C31 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1034 |
x1187 |
x1086 |
|
|
x1187x1086 |
NS1(=O)=C[N+]2=[N+]3(:c:CC(F)=CC3(C(=O)NC[C@@H]3CCCO3)C=C2)C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1062 |
x1012 |
x0669 |
|
|
x1012x0669 |
O=S12=[Cl+]C3(O)C1=CCC(CN1CCOCC1)=C32 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1073 |
x1012 |
x1101 |
|
|
x1012x1101 |
CC(C)N(C)C1NCNC2C1CNN2C.CC([C+](=O)=O)N(C)C1=[C+]2:CN=[N+](C)C2N=CN1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1108 |
x0390 |
x1163 |
|
|
x0390x1163 |
OCc1cccc(C[N+]2(C3=NC4C=CCC=[C+]4:[NH]3):ccccc:2)c1O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1204 |
x0425 |
x0350 |
|
|
x0425x0350 |
Fc1cccc(CNC2C3=C[C+]34(CCOC4)CN2c2cnccn2)c1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1206 |
x0425 |
x1132 |
|
|
x0425x1132 |
O=[C+]1(C[n+]2cccn2)C[C+]23(CO1)CC2CN(c1cnccn1)C3 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1253 |
x0398 |
x1101 |
|
|
x0398x1101 |
CC(C)N(C)C1NCNC2C1CNN2C.CC1C=CC=C(SCCN2CCOCC2)N1c1ncnc2c1cnn2C |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1283 |
x0669 |
x1012 |
|
|
x0669x1012 |
O=S12=[Cl+]C3(O)C1=CCC(CN1CCOCC1)=C32 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1298 |
x0669 |
x1101 |
|
|
x0669x1101 |
CC(C)N(C)C1NCNC2C1CNN2C.Cn1ncc2c(N3CC(CN4CCOCC4)CC4CC43C)ncnc21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1329 |
x1163 |
x0390 |
|
|
x1163x0390 |
OCc1cccc(C[N+]2(C3=NC4C=CCC=[C+]4:[NH]3):ccccc:2)c1O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1426 |
x0177 |
x0194 |
|
|
x0177x0194 |
CC(=O)N1c2cc3C[n+]4(CCC3c21=O)NC=CC1(C=CCC=C1)NC4=O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1427 |
x0177 |
x1226 |
|
|
x0177x1226 |
CN1c=C([nH2])C2CC(C(N)=O)CCN2C(NC2=CC=CC=C2)=[O+]N1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1428 |
x0177 |
x1235 |
|
|
x0177x1235 |
CO[N+]([O-])(C(=O)N1CCC(C(N)=O)CC1)C1=CC2([C+]3:ccc:CC=3)[NH2]=[C+]2(C)=CC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1471 |
x0194 |
x0177 |
|
|
x0194x0177 |
CC(=O)N1c2cc3C[n+]4(CCC3c21=O)NC=CC1(C=CCC=C1)NC4=O |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1472 |
x0194 |
x1226 |
|
|
x0194x1226 |
CC(=O)Nc1ccc(Cc2c[nH+](C)nn2)(Oc2ncccn2)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1482 |
x0194 |
x0165 |
|
|
x0194x0165 |
CC(=O)Nc1ccc2c(c1)CCN(C(=O)Nc1ccccc1)[O+]2c1nccc(-c2ccccc2)[n+]1[O-] |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1516 |
x1226 |
x0177 |
|
|
x1226x0177 |
CN1c=C([nH2])C2CC(C(N)=O)CCN2C(NC2=CC=CC=C2)=[O+]N1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1517 |
x1226 |
x0194 |
|
|
x1226x0194 |
CC(=O)Nc1ccc(Cc2c[nH+](C)nn2)(Oc2ncccn2)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1527 |
x1226 |
x0165 |
|
|
x1226x0165 |
CN1CCN2C(NC3=CC=CC=C3)=[O+]NN(C)c=C([nH2])C2C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1561 |
x1235 |
x0177 |
|
|
x1235x0177 |
CO[N+]([O-])(C(=O)N1CCC(C(N)=O)CC1)C1=CC2([C+]3:ccc:CC=3)[NH2]=[C+]2(C)=CC1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1562 |
x1235 |
x0194 |
|
|
x1235x0194 |
CC(=O)Nc1ccc(OC2=[O+]3=C(Nc4sc(C)nc4-c4ccccc4)[O+]=CC23)cc1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1601 |
x0350 |
x0425 |
|
|
x0350x0425 |
Fc1cccc(CNCC2=CC3(C=[O+]2C2:cnccn:2)CCOC3)c1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1612 |
x0350 |
x1237 |
|
|
x0350x1237 |
CS(=O)(=O)Cc1nc2c([nH]1)[F+]c1cc(CNCc3ccc[oH+]3)ccc1-2 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1657 |
x1002 |
x1237 |
|
|
x1002x1237 |
CS(=O)(=O)CC1=NC23C=[C+]2=CC:c:[C+]3=[NH]1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1691 |
x1132 |
x0425 |
|
|
x1132x0425 |
C[C@H]1C[N+]2(CC[O+]1c1cnccn1)CO[C+]2(=O)C[n+]1cccn1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1745 |
x1237 |
x0350 |
|
|
x1237x0350 |
CS(=O)(=O)Cc1nc2c([nH]1)[F+]c1cc(CNCc3ccc[oH+]3)ccc1-2 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1746 |
x1237 |
x1002 |
|
|
x1237x1002 |
CS(=O)(=O)CC1=NC23C=[C+]2=CC:c:[C+]3=[NH]1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1778 |
x1101 |
x1012 |
|
|
x1101x1012 |
CC(C)N(C)C1NCNC2C1CNN2C.CC([C+](=O)=O)N(C)C1=[C+]2:CN=[N+](C)C2N=CN1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1782 |
x1101 |
x0398 |
|
|
x1101x0398 |
CC(C)N(C)C1NCNC2C1CNN2C.CC1C=CC=C(SCCN2CCOCC2)N1c1ncnc2c1cnn2C |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1783 |
x1101 |
x0669 |
|
|
x1101x0669 |
CC(C)N(C)C1NCNC2C1CNN2C.Cn1ncc2c(N3CC(CN4CCOCC4)CC4CC43C)ncnc21 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1967 |
x0165 |
x0194 |
|
|
x0165x0194 |
CC(=O)Nc1ccc2c(c1)CCN(C(=O)Nc1ccccc1)[O+]2c1nccc(-c2ccccc2)[n+]1[O-] |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
1968 |
x0165 |
x1226 |
|
|
x0165x1226 |
CN1CCN2C(NC3=CC=CC=C3)=[O+]NN(C)c=C([nH2])C2C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |
2047 |
x1086 |
x1187 |
|
|
x1086x1187 |
NS1(=O)=C[N+]2=[N+]3(:c:CC(F)=CC3(C(=O)NC[C@@H]3CCCO3)C=C2)C1 |
|
999.000000 |
999.000000 |
999.0 |
999.000000 |